{"epoch": 0, "f_star": -0.789337694644928, "n_oracle_calls": 124, "epoch_fa_scores": [-1.53746497631073, -1.0405832529067993, -1.4156278371810913, -1.0526237487792969, -0.9983863830566406, -1.0128092765808105, -1.105262279510498, -1.0288368463516235, -1.0393177270889282, -0.9642579555511475, -1.5931036472320557, -1.0397461652755737, -1.196256160736084, -0.9741646647453308, -1.0285921096801758, -1.1368615627288818, -0.9512323141098022, -1.1916835308074951, -5.0, -1.1522502899169922, -1.5497814416885376, -0.9617039561271667, -0.9086577296257019, -1.2390528917312622, -0.9334588050842285, -0.8907802104949951, -1.1560055017471313, -0.9691073298454285, -1.2272722721099854, -0.8294103145599365, -0.9280927181243896, -1.0323046445846558, -1.104171633720398, -1.0770912170410156, -1.0974442958831787, -0.8251826763153076, -1.2864999771118164, -1.2664456367492676, -1.1596113443374634, -1.0395609140396118, -1.242682695388794, -1.0742543935775757, -1.1894865036010742, -1.4137216806411743, -1.4917974472045898, -1.0794333219528198, -1.4719048738479614, -1.1858298778533936, -1.090214729309082, -1.304970622062683, -1.182715654373169, -1.2837330102920532, -0.956447184085846, -0.9877609610557556, -1.559407114982605, -1.529246211051941, -1.0785220861434937, -1.2476301193237305, -1.344523549079895, -0.9519953727722168, -1.364389181137085, -1.2750970125198364, -0.9881489872932434, -1.2331899404525757, -1.6391788721084595, -1.5287572145462036, -1.0294476747512817, -1.065447449684143, -1.4871933460235596, -0.9535739421844482, -1.0347988605499268, -1.2824715375900269, -1.080644965171814, -1.2906560897827148, -1.6535084247589111, -0.9878623485565186, -0.9112551212310791, -1.0606248378753662, -1.3393213748931885, -1.2991441488265991, -1.2129030227661133, -0.789337694644928, -0.8765023946762085, -0.9907992482185364, -1.1929945945739746, -1.396194577217102, -1.2225885391235352, -1.4678875207901, -1.0947538614273071, -1.0826926231384277, -1.2199633121490479, -0.9866148829460144, -1.0706161260604858, -1.429708480834961, -1.4149481058120728, -1.4466817378997803, -1.097098708152771, -1.414900779724121, -1.3202627897262573, -1.0508990287780762, -1.5241410732269287, -0.815005362033844, -1.1713356971740723, -1.1779848337173462, -1.1808280944824219, -1.22008216381073, -1.1474058628082275, -1.3060106039047241, -0.9689091444015503, -1.4825843572616577, -1.1697171926498413, -1.218570351600647, -0.9503580927848816, -1.0508514642715454, -1.2193794250488281, -0.9698389172554016, -1.012949824333191, -1.2534549236297607, -1.126304030418396, -1.2656474113464355, -0.9748441576957703, -1.3477486371994019, -1.5303518772125244, -0.8910565972328186], "epoch_fa_smiles": ["C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(O)cc1", "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2o1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "Fc1ccc(Cl)c(CNC2CCN(c3ccccc3)CC2)c1", "CCc1ccc(C(=O)N2CCC(c3ccc(O)cn3)CC2)cc1", "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1", "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(Cl)c1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "Cc1cc(Br)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "CN(C)c1ccc(C(=O)NCC2CCCC2)cc1", "Clc1ccc(NCc2cccc(-c3ccccc3)c2)cc1Cl", "C[C@H](CC(=O)NC[C@H]1CCC[NH+](C)C1)c1cccc(Br)c1", "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "O=C(Nc1ccc2[nH]ncc2c1)c1nc(-c2ccccc2)no1", "CCc1nc(CNC(=O)c2ccc(Cl)nc2)cs1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1F", "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)C1", "O=C1NCc2ccc1cc2", "O=C(Nc1ccc(-c2ncon2)cc1)c1cc2ccccc2o1", "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "Cc1ccc(Br)cc1C(=O)NC1CCN(c2ccccc2)CC1", "O=C(Nc1cc(Cl)ccc1F)N1CCCC[C@H]1c1ccccc1", "Cc1ccccc1NC(=O)N1CCOC[C@@H]1c1ccc(Br)cc1", "Cc1cccc(Cl)c1NC(=O)c1ccc(N2CCOCC2)cc1", "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ccccc2)CC1", "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccccc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)co1", "Cc1nc(-c2ccccc2)ccc1NCc1ccc(F)cc1", "Cc1cc(F)ccc1-c1ccc(NC(=O)c2ccccc2)cc1", "O=C(Nc1ncccc1F)c1ccc(-c2ccc(F)cc2)nc1", "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)o1", "O=C(COc1ccc(I)cc1)Nc1nc2ccccc2o1", "Fc1ccccc1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "O=C(NC1CCCCC1)c1ccc(N2CCCNC2=O)cc1", "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1cc(F)ccc1F", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "O=C(CCCc1ccc(F)cc1)NCc1ccc(Br)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(-c2cc(NCc3ccc(F)cc3)ncn2)cc1", "O=C(C[NH+]1CCOCC1)N[C@H]1CCC[C@@H](c2ccc(F)cc2)C1", "Fc1ccc(N2CCC[C@@H]([NH2+]Cc3ccc(Br)cc3)C2)cc1", "CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)o1", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "CC1(C)CCN(C(=O)CNC(=O)c2ccccc2)CC1", "O=C(NCc1ccccc1)N1CCCO[C@@H](C2CCOCC2)C1", "Cc1cccc(N2CCC(NC(=O)[C@@H]3CCCC[NH+]3C)CC2)c1", "CCC[C@@H]1CCN(C(=O)NC2CCCC2)C[C@H]1c1ccccc1", "CC[C@@H](C(=O)Nc1cnn(-c2ccccc2)c1)c1ccccc1", "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1)c1ccccc1O", "O=C(Cc1ccc(F)cc1)NC(=O)c1ccc(F)cc1", "C[NH+]1CCN(c2ccc(COc3ccc(Cl)cc3)cc2)CC1", "Clc1ccc(CNC2CCN(c3ccc(Br)cc3)CC2)cc1", "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "COc1ccc(CNC(=O)c2ccc(C)o2)cc1", "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "O=C(N[C@@H]1CCCCC1=O)c1ccc(-c2ccccc2)cc1", "Cc1ccc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)s1", "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)s1", "C[C@@H]1CCCN(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)C1", "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2o1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NCNc1ccccc1)c1ccc(F)cn1", "Cc1nc(NCc2cccc(F)c2)cc(-c2ccccc2)n1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)nc1", "O=C(NCc1cccc(Br)c1)C(O)=Nc1ccc2c(c1)OCO2", "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)N1", "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)cc1", "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)o1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "C[C@H]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "Cc1ccc(O)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "O=C(Nc1ccc(N2CCCCC2=O)cc1)c1ccccc1", "Cc1ccc(CNc2cc(-c3ccccc3)cc(C)n2)cc1", "CCCC[C@@H](O)C(=O)N1CCN(Cc2ccc(OC)cc2)CC1", "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(C)c1", "Fc1cccc(N2CCC(CNc3ccc(Cl)cc3)CC2)c1", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(Br)cc1", "CC(=O)NC1CCN(C(=O)c2ccc([O-])c(Cl)c2)CC1", "O=C(Nc1ccccc1O)C1CCN(c2ccc(F)cc2)CC1", "O=C(Cc1ccc(F)cc1)NCc1cn2ccccc2[nH+]1", "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccccc1F", "COCc1ccc(NC(=O)c2cc(Br)[nH]n2)cc1", "O=C(Nc1ccc(F)cc1)N1CCCN(c2ccccc2)CC1", "CC1(C)CC[C@@H]1C(=O)N[C@H]1CCN(c2ccc(F)cc2)C1", "COc1ccc(CNC(=O)C2CC2C2CC2)cc1", "O=C(Nc1cccc(-c2cn[n-]n2)c1)c1cnc2nc[nH]c2c1", "Cc1cc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)no1", "C[NH+]1CCC(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1", "N#Cc1ccc(C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc1", "Cn1ccc(NC(=O)c2cc(-c3cccc(F)c3)on2)n1", "Cc1cc(F)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "C[NH+]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Br)cc2)C1", "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "O=C(Cc1ccccc1)N[C@@H]1CCN(c2ccccc2)C1=O", "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "Nc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2[nH]1", "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cn2)cc1", "Cn1cc(NC(=O)[C@@H]2CCN(c3cccc(F)c3)C2)cn1", "Cc1ccc(C(=O)Nc2ccc(-c3ccc(Cl)cc3)cc2)nn1", "Nc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "CC1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1", "O=C(Cc1ccc(C(F)(F)F)cc1)N1CCC(CO)CC1", "CN1CCN(c2ccc(OCc3ccc(Cl)cc3)cc2)CC1", "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "O=C(Cc1ccccc1O)Nc1ccc(N2CCCCC2)cc1", "COc1cccc(CNC(=O)c2ccc(Br)o2)c1", "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl"], "t_gen": 43.12, "t_surrogate": 0.0, "t_oracle": 43.12, "t_ddpp": 2.291, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 25, "cumulative_ddpp_steps": 50, "wall_sec": 45.412, "elapsed_sec": 45.412}
{"epoch": 1, "f_star": -0.36113256216049194, "n_oracle_calls": 248, "epoch_fa_scores": [-1.5204886198043823, -1.5515861511230469, -1.369018793106079, -1.5924612283706665, -1.324609637260437, -1.1249219179153442, -1.0693614482879639, -0.9172952175140381, -1.1237019300460815, -1.0422253608703613, -1.6152360439300537, -1.4762814044952393, -0.9669656157493591, -1.2687089443206787, -1.4348671436309814, -1.2074360847473145, -1.042962908744812, -0.986392080783844, -0.9926803112030029, -1.5656548738479614, -0.7556843161582947, -1.0706722736358643, -1.1647100448608398, -1.7124629020690918, -1.5315769910812378, -1.3216328620910645, -1.3703408241271973, -1.471562385559082, -0.9088754057884216, -1.4788939952850342, -0.9800711274147034, -1.121263861656189, -1.5480815172195435, -1.2800599336624146, -0.9964876770973206, -0.9965090155601501, -1.329566478729248, -0.55586177110672, -1.0091489553451538, -1.0952736139297485, -1.2993550300598145, -1.1968495845794678, -1.4441968202590942, -1.1521719694137573, -1.4917566776275635, -0.9334815740585327, -1.2064847946166992, -1.3537300825119019, -1.1465204954147339, -1.108458399772644, -0.9872928261756897, -1.14191472530365, -1.228073239326477, -1.065928339958191, -1.2158702611923218, -0.8182308077812195, -0.9046662449836731, -1.4268202781677246, -0.9419528841972351, -1.1436209678649902, -0.9289677739143372, -0.9421256184577942, -1.090279221534729, -1.1207064390182495, -1.4491662979125977, -1.1276416778564453, -0.9764924645423889, -0.9957603216171265, -1.6157519817352295, -1.1073929071426392, -0.7681498527526855, -0.7564322352409363, -1.3766858577728271, -1.4854934215545654, -1.066885232925415, -1.075474739074707, -1.0629587173461914, -0.890665590763092, -0.9986239671707153, -1.0735955238342285, -1.0149552822113037, -1.277881145477295, -1.0591188669204712, -1.552024483680725, -1.3445581197738647, -0.8472720980644226, -1.0189332962036133, -1.0923513174057007, -1.396966576576233, -1.073415994644165, -1.4910547733306885, -1.6751213073730469, -0.8571215271949768, -0.936212420463562, -1.6759158372879028, -1.0189427137374878, -1.1777362823486328, -0.36113256216049194, -1.2772835493087769, -1.0506527423858643, -1.1352877616882324, -1.145865559577942, -0.9752873778343201, -1.2447589635849, -1.5171879529953003, -0.5447772741317749, -0.9874709248542786, -1.0188227891921997, -1.154313325881958, -1.4080952405929565, -1.4305058717727661, -0.8563115000724792, -1.1683887243270874, -1.245583415031433, -1.2918014526367188, -1.5489752292633057, -0.9402152299880981, -1.271480917930603, -1.1507703065872192, -1.2759612798690796, -1.5388292074203491, -1.2004684209823608, -1.0734268426895142, -0.9223037958145142], "epoch_fa_smiles": ["c1ccc(Cc2noc(C[NH+]3CCC4(CCCC4)C3)n2)cc1", "Cc1ccc(C(=O)N[C@@H](C(=O)[O-])c2ccccc2)cn1", "O=C(c1ccccc1)N1CC2CC1CN(Cc1ccccc1)C2", "COc1ccc(NCC2CC2c2ccccc2)cc1", "C1CCC(c2nnc(CNC3CCC4(CCCC4)C3)o2)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "O=C(c1ccc(-c2ccc(F)cc2)nc1)N1CCOC2(CCOCC2)C1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "C[NH+]1CC[C@H](NC(=O)c2ccccc2O)[C@@H](c2ccccc2)C1", "O=C(NCc1cccc(Cl)c1)c1cc2ccc(F)cc2o1", "O=C(NCCCO)c1ccc(C[NH+]2CCCCC2)cc1", "O=C(C[NH+]1CC[C@H](F)C1)N[C@H]1CCN(c2ccccc2)C1", "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "O=C([O-])c1cc(C(=O)N2CCC(c3ccccc3)CC2)no1", "CC(=O)N1CCN(C(=O)CNc2ccc(C)cc2)CC1", "Cc1ccc(NCc2ccc(-c3ccc(Br)cc3)cc2)cc1", "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "O=C(N[C@H]1CC12CCC2)N1CCOC[C@@H]1c1ccccc1", "Fc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "c1ccc(-c2ccc(N3CC[NH+](Cc4nn[n-]n4)CC3)cc2)cc1", "Cc1cccc(CNC(=O)Cc2nc3ccccc3s2)c1", "O=C(CCCOc1ccccc1)OCc1ccccc1", "CCc1ccc(NC(=O)N2CCOCC3(CCOCC3)C2)cc1", "C[NH+]1CCC(NC(=O)c2ccccc2CC(C)(C)C)CC1", "c1ccc(-c2cc(CN3CCN(c4ccccc4)CC3)on2)cc1", "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "O=C(N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccccc1I", "Cn1cc(C(=O)N2CC[C@](C)(Cc3ccccc3)C2)cn1", "Cc1cc(C(=O)Nc2csc(-c3ccc(F)cc3)n2)no1", "O=C(N[C@@H]1CCO[C@@H](c2ccccc2F)C1)c1ccc(Cl)cc1", "COc1ccc(CNC(=O)N2CCCCC[C@H]2C)cc1", "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "O=C(Nc1ccc(Br)cc1)N1CCC(c2ccccc2O)CC1", "C[NH+]1CCN(c2ccc(C(=O)NCC(F)(F)F)cc2)CC1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(I)cc2)cc1", "Cc1ccc2cc(C(=O)N3CCN(c4ccc(N)cc4)CC3)ccc2n1", "C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)N1CCN(c2ccccc2)CC1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "O=C(CN1CCC(F)(F)C1)NCc1ccc(Br)cc1", "Fc1cccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)c1", "C[C@@H]1OCC[NH+](Cc2ccc(F)cc2)[C@@H]1Cc1ccccc1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(F)cc1", "O=C(NC[C@H]1CCCCO1)Nc1ccc(I)cn1", "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "CC(O)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "O=C1C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)CCN1", "Cc1ccccc1[C@H]1C[C@H](NC(=O)c2ccc(F)cn2)CCO1", "O=C(Nc1ccccc1Cl)N1CCOC[C@H]1c1cccc(F)c1", "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Cl", "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2O)CC1", "Cc1ccc(CNC(=O)c2ccc3c(c2)ncn3C)cc1", "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)OCCO2", "Cn1nc(CNC(=O)c2ccc(F)nc2)c2ccccc21", "O=C(Nc1nc2ccccc2s1)c1ccc(-n2cccn2)cc1", "C[C@H]1CN(C(=O)NC2CCN(c3ccccc3)CC2)CCCO1", "O=C(c1ccc(Nc2nc3ccccc3s2)cc1)N1CCCC1", "C[C@H](CC(=O)Nc1ccc(-c2nn[n-]n2)cc1)c1ccccc1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "C[C@H]1CCCCCN1C(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1", "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(O)c1", "O=C(Nc1ccc(F)cc1O)c1ccc(-c2ccccc2)cc1", "CCc1ccc(NC(=O)N2CCC3(CCC(C)C3)C2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "O=C(NC1CCOCC1)C1CCN(c2ccc(F)cc2F)CC1", "COCCCNC(=O)N1CC(c2ccc(C)s2)C1", "Cc1cc(S)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1Cl", "Cc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1", "CCc1ccc(NC(=O)CCc2ccc(O)c(O)c2)cc1", "CC[C@H](C)C(=O)N1CCC(NC(=O)c2ccccc2C)CC1", "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(-c2ccc(Br)cc2)c(Cl)c1)c1ccccc1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "Nc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "C[C@H](CC(=O)NCc1ccc(Cl)c(Br)c1)c1ccccc1", "CC(C)(O)CC(=O)Nc1cccc(Sc2ccccc2)c1", "CC(Cc1ccc(F)cc1)N(C)C(=O)c1ccc(O)cc1", "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(N)n1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "CC(C)[C@@H](C)C(=O)c1ccc(OCC2CCCCC2)cc1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "Nc1ccc(CN2CCN(Cc3ccccc3)C2=O)cc1", "CC(=O)NC[C@H]1CCC[NH+](Cc2ccccc2)C1", "Cc1nc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)cs1", "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "O=C(c1ccc(F)cc1)N1CCNCC1", "C[NH+]1CCC[C@@H](CNC(=O)c2cc3ccc(Br)cc3o2)C1", "COc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2)cc1", "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "COC(=O)c1ccc(N2CCN(c3ccc(C)cn3)CC2)cc1", "Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCC[C@H]3O)CC2)cc1", "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "O=C(NCCC(F)(F)F)[C@@H]1CCN(c2ccc(F)cc2)C1", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1cccc(I)c1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cc1", "Cc1cc(Cl)ccc1NCc1nnnn1-c1ccc(Cl)cc1", "C[NH+]1CC[C@@H](C(=O)Nc2ccnn2-c2ccc(Br)cc2)C1", "O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1cc2ccccc2s1", "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "Cc1ccc(C(=O)NCC(=O)N2CCC[C@@H](C)C2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3cccc(F)c3)CC2)cc1", "Fc1cnc(N[C@@H]2CCC[NH+](Cc3ccc(Br)cc3)C2)nc1", "Cc1ccc(C(=O)N2CC[NH+]([C@@H](C)c3ccccc3)CC2)cc1", "C[C@@H](CCc1ccc(F)cc1)NC(=O)[C@@H]1CCC[C@@H](C#N)C1", "C[C@H](C(=O)N[C@H]1CCC[C@@H](c2ccccc2)C1)[NH+]1CCCCC1", "O=C(CC1CCCCC1)NC[C@H](O)Cc1cccc(F)c1", "Cc1nc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)cs1", "COc1ccc(CNC(=O)c2csc(Cl)n2)cc1", "CCCCC(=O)N1CCC[C@H](NC(=O)c2ccc(Cl)cc2)C1", "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1", "CC1(C)CC(NC(=O)c2cccc(-c3ccccc3)c2)C1", "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)cn1", "O=C(Nc1ccccc1N1CCNC1=O)c1ccc(I)cc1"], "t_gen": 44.331, "t_surrogate": 0.0, "t_oracle": 44.331, "t_ddpp": 6.395, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 50, "cumulative_ddpp_steps": 100, "wall_sec": 96.14, "elapsed_sec": 50.727}
{"epoch": 2, "f_star": -0.36113256216049194, "n_oracle_calls": 372, "epoch_fa_scores": [-1.5618305206298828, -0.9989461898803711, -0.953495442867279, -0.9560368657112122, -0.9332230687141418, -1.211884617805481, -1.038939118385315, -1.1656458377838135, -1.6843369007110596, -1.594364047050476, -1.3736132383346558, -1.0295543670654297, -1.0354448556900024, -1.2036646604537964, -1.291041612625122, -1.0404632091522217, -1.0573550462722778, -0.9336795806884766, -1.0513910055160522, -0.9770147204399109, -0.9617065191268921, -0.7946695685386658, -1.5945041179656982, -1.356893539428711, -0.7384006381034851, -1.0205638408660889, -1.4817465543746948, -0.5359569787979126, -1.1780191659927368, -1.6964553594589233, -1.0682326555252075, -1.354563593864441, -0.9966118335723877, -1.264356255531311, -1.0557297468185425, -1.0271661281585693, -1.0306488275527954, -1.198003888130188, -1.511615514755249, -1.2279587984085083, -1.3587363958358765, -1.4054605960845947, -1.0935032367706299, -1.2442145347595215, -1.3497740030288696, -0.9645925164222717, -1.1469053030014038, -1.3504712581634521, -1.0960419178009033, -1.5083026885986328, -0.98615562915802, -1.2320739030838013, -0.9708760976791382, -1.1657911539077759, -0.5009233951568604, -1.1495928764343262, -1.4886680841445923, -1.5506905317306519, -1.3049145936965942, -1.4028266668319702, -1.1855920553207397, -1.089332103729248, -1.0598224401474, -1.564954161643982, -0.4950389862060547, -0.701384425163269, -1.2189909219741821, -1.5261750221252441, -1.1184425354003906, -1.2957866191864014, -1.727332353591919, -1.0163949728012085, -1.6266403198242188, -1.733656883239746, -1.6589066982269287, -1.5415265560150146, -1.476840853691101, -1.264434814453125, -1.0502290725708008, -1.2163022756576538, -0.9787502884864807, -0.8734091520309448, -1.2180867195129395, -1.4308196306228638, -1.1452263593673706, -0.9457126259803772, -1.317004919052124, -0.9459996819496155, -0.7708573341369629, -0.7859357595443726, -1.3270682096481323, -0.9184218049049377, -1.4095243215560913, -1.5415771007537842, -1.185523271560669, -0.5959597229957581, -1.1364041566848755, -0.9092741012573242, -0.9029768109321594, -0.9596278667449951, -1.0641779899597168, -1.0822889804840088, -1.019535779953003, -1.0395121574401855, -0.8728037476539612, -1.0558143854141235, -0.9164578914642334, -1.2769391536712646, -1.411708950996399, -0.8948520421981812, -0.9851112365722656, -1.2537912130355835, -1.3698644638061523, -1.4084572792053223, -0.8383466601371765, -1.0517621040344238, -1.3625166416168213, -1.350535273551941, -1.5358790159225464, -1.2380107641220093, -1.0973849296569824, -1.244858741760254, -1.56684410572052, -1.2055302858352661], "epoch_fa_smiles": ["CC(=O)Nc1ccc(C(=O)N2CCOC(C)(C)C2)cc1", "O=C(c1ccc2nonc2c1)N1CCN(CC2CCCC2)CC1", "O=C(Nc1ccc(F)cc1F)c1cccc(N2CCCCC2)c1", "O=C(c1ccccc1F)N1CCN(Cc2cccc(Cl)c2)CC1", "Cc1cscc1C(=O)N[C@H]1CCC[C@@H]1c1ccc(Cl)cc1", "CC(C)[C@H](O)S(=O)(=O)c1ccc(OCc2ccccc2)cc1F", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "O=C(O)C1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1", "O=C(NC[C@H]1CCCOC1)Nc1cccc(O)c1", "CC(C)(O)CC(=O)Nc1ccc(C[NH+]2CCCCC2)cc1", "CC1CN(Cc2ccccc2)CCC1Nc1ccc(Cl)cc1", "Cn1cc(NC(=O)c2ccoc2)c(-c2ccc(Br)cc2)n1", "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "Cc1ccc(CNC(=O)c2cc3ccc(N)cc3o2)cc1", "O=C(c1ccccc1)N1CCCCC1CN1CCN=C(O)C1", "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "CS(=O)(=O)c1ccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cn1", "CC(C)[C@@]1(O)CCN(C(=O)Nc2cccc3csnc23)C1", "Cc1cccnc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "Clc1ccc(CNc2ccc(-c3ccc(Br)cc3)nn2)cc1", "COc1ccc(CNC(=O)N2CC[C@H](F)C2)cc1", "C[C@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "Cc1ccc(Cl)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1", "CC(C)(C)CC(=O)NC[C@H]1CCCC[NH+]1C1CCCCC1", "CC(C)(C)C(=O)N1CC[NH+](Cc2ccc(Br)c3cccnc23)CC1", "Cc1cc(N)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "O=C1CCCN1c1ccc(Cl)cc1", "CC(O)=Nc1cccc(N2CCC(NC(=O)C(C)(C)C)CC2)c1", "Cc1ccc(C[NH+]2CCC[C@@H](Cc3ccc(O)cc3)C2)cn1", "Cc1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c(Cl)c1", "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "CC(C)[NH+]1CCN(C(=O)C2CCN(c3ccccc3)CC2)CC1", "CC1(C(F)(F)F)CCN(C(=O)N[C@@H]2CCCC[C@H]2O)CC1", "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "CC(C)[NH+]1CC[C@H](NC(=O)c2ccc3c(c2)OCCO3)C1", "Cc1ccc(C[C@@H]2CCC(=O)N2Cc2ccccc2)cc1", "Cc1ccc(COc2ccc(-c3ccccc3)cc2)cc1Cl", "C[NH+]1CCC[C@H](C(=O)NCc2ccc3c(c2)OCCO3)C1", "CC(C)(C(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccccc1", "CN1CC[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C1=O", "CC1(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)CCCC1", "CC1(C)CC(C(=O)N[C@@H]2CCCC[C@H]2[NH+]2CCOCC2)C1", "O=C([C@@H]1CCC[C@H](F)C1)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "Cc1ccc(-c2ccc(Br)cc2NCc2ccccc2)cc1", "O=C1[C@@H](F)CCN1c1ccc(OCc2ccccc2)cc1", "O=C(N[C@@H]1CCC[C@H]([NH+]2CCCC2)C1)c1cc2ccccc2[nH]1", "C[C@@H](CCOc1ccc(C(=O)N2CCCCC2)cc1)C(=O)O", "O=C(Nc1ccccc1F)C1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)cc2)CC1", "O=C(N[C@H]1CC[C@@H](F)C1)c1ccnn1-c1ccc(F)cc1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "CN(C)c1ccc(NC(=O)c2cc(Br)c(F)cc2F)cc1", "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)C1", "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1cccc(O)c1", "Cc1cccc(C[C@H](O)CNC(=O)c2ccc(F)cc2)c1", "CC(C)(C)C(=O)NC1CC[NH+](Cc2ccccc2F)CC1", "CC(F)(F)CC(=O)NC[C@H]1CCCN(c2ccccc2)C1", "Cc1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)c(C)c1", "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "Cn1ccc(C(=O)N[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)n1", "C[C@@H]1CN(C(=O)C(=O)NCc2ccccc2)C[C@@H](C)O1", "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)C1", "Cc1cccc(C(=O)NC2CCN(CC(C)(C)O)CC2)c1", "Clc1ccc(CC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "CC[NH+]1CCN(c2ccc(NC(=O)C(C)(C)C)cc2)CC1", "O=C(O)COc1ccc(NC(=O)C2CC2)cc1", "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)nn1", "CCCOC(=O)COc1ccc(N2CC[NH2+]CC2)cc1", "Cc1nc(CC(O)=NC(C)C)no1", "[NH3+]c1ccc(NC(=O)NCC2CCCCC2)cc1", "O=C(NC[C@H]1CCCCO1)Nc1ccc(Br)nc1", "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1cccc(O)c1", "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "C[C@H](CC(=O)NCc1ccc(Cl)cc1)c1ccc(F)cc1", "CC1(C)CCN(C(=O)NCc2ccc(Br)c(F)c2)C1", "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "Cc1cnccc1NC(=O)N1CCC(C)(c2ccccc2)CC1", "O=C(c1ccc(F)cc1)N1CCN(CCN2CCOCC2)CC1", "Cc1ccc(C(=O)N2CCC[C@H](C(O)=NCc3ccccc3)C2)cc1", "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(Br)c1", "O=C1CCC[C@@H](NC(=O)N2CCN(c3ccccc3)CC2)N1", "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c(Br)c1", "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2s1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccc1", "Cc1ccc([C@H]2CCC[C@H]2NC(=O)c2csc(C)n2)cc1", "CCOc1ccc(CNc2ccc([NH3+])cc2Br)cc1", "O=C(NCc1ccc2c(c1)OCCO2)c1cccc(O)c1", "O=C(Nc1ccc(F)cc1)N1CCC(N2CCOC2=O)CC1", "Cc1ccc([C@@H]2CCCCN2C(=O)c2cc(C)nc3ccccc23)cc1", "Cc1cccc(C(=O)N2CCC(Cc3ccccc3C)CC2)c1", "O=C(Nc1ccc(Cl)cc1)N1CCC[C@@H](c2ccccc2F)C1", "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)c1ccc(Cl)s1", "[NH3+][C@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(C1CCN(c2ccc(Cl)cc2)CC1)N1CCC(CO)CC1", "Cc1ccc(OC2CCN(C(=O)c3cccnc3C)CC2)cc1", "O=C(Nc1nc2ccccc2[nH]1)N1CCC[C@@H]1c1ccccc1", "O=C(N[C@H]1CCC[C@@H]1c1ccccc1)c1c[nH]c2ccccc12", "Cc1c(F)cccc1NC(=O)N1CCN(c2ccccn2)CC1", "NS(=O)(=O)c1cccc(C(=O)N2CCN(C3CCCCC3)CC2)c1", "CC(C)C1CCN(C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1", "CN1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "CC1(C)CCC(NC(=O)N2CCC(c3ccccc3)CC2)CC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(N)c1", "C[C@@H]1C[NH2+]CCN(C(=O)NC2CCN(c3ccccc3)CC2)C1", "C[C@@H](CC(=O)NCC1CCCCC1)[NH+]1CCc2ccccc2C1", "CC(C)(C)C(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1", "Cc1cc(-c2ccccc2)nc(SCc2ccc(Br)cc2)n1", "c1ccc(Cc2ncc3c(n2)C[NH+](Cc2ccccc2)CC3)cc1", "C[C@H]1CCCCN(C(=O)Nc2ccc(N3CCOCC3)cc2)C1", "Cc1ccc(C[NH+]2CCN(C(=O)Cc3ccccn3)CC2)cc1", "CCNC(=O)c1cccc(CN2CCCCC2=O)c1", "Cc1ccc(C(=O)N[C@H]2CCN(c3cccc(F)c3)C2)o1", "Cc1ccccc1NC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "Clc1ccc(C[NH+]2CCN(Cc3cccc(Cl)c3)CC2)cc1", "CC1(C)CCN(C(=O)N[C@@H]2CCO[C@H]2c2ccccc2)C1", "CC[NH+]1CCCC[C@H]1CNC(=O)c1ccc(Br)s1"], "t_gen": 43.709, "t_surrogate": 0.0, "t_oracle": 43.709, "t_ddpp": 5.968, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 75, "cumulative_ddpp_steps": 150, "wall_sec": 145.818, "elapsed_sec": 49.677}
{"epoch": 3, "f_star": -0.36113256216049194, "n_oracle_calls": 496, "epoch_fa_scores": [-1.0188268423080444, -0.8953803777694702, -0.9776434302330017, -1.3610235452651978, -1.074802279472351, -1.150030493736267, -1.2016879320144653, -1.0468415021896362, -1.2604795694351196, -1.018197774887085, -1.4481170177459717, -1.1454746723175049, -1.6657224893569946, -1.452140212059021, -1.3232144117355347, -1.52875816822052, -0.9969422817230225, -1.0122417211532593, -1.4078595638275146, -1.0564990043640137, -1.103347659111023, -1.5658254623413086, -0.9704415798187256, -1.0789395570755005, -1.0604314804077148, -0.9853904843330383, -1.4223664999008179, -1.2937721014022827, -1.504770040512085, -1.4651751518249512, -1.0382033586502075, -0.7512921094894409, -1.3468003273010254, -1.1588431596755981, -0.9871543049812317, -1.0762001276016235, -1.5438631772994995, -1.278635859489441, -0.9688699841499329, -0.9362640976905823, -1.523927092552185, -1.6040817499160767, -0.9270108938217163, -1.6284481287002563, -1.320983648300171, -1.5767865180969238, -1.3158323764801025, -0.967681348323822, -1.1875050067901611, -1.4855797290802002, -1.5940228700637817, -1.1499544382095337, -0.8535224199295044, -0.9783782958984375, -1.032737135887146, -1.0062726736068726, -0.9458453059196472, -1.1666737794876099, -1.1760615110397339, -1.4228672981262207, -1.1023319959640503, -1.0129226446151733, -1.1670615673065186, -1.5873571634292603, -1.1753003597259521, -1.0076167583465576, -1.2832815647125244, -1.5573617219924927, -1.560158371925354, -1.5944104194641113, -1.3021434545516968, -1.208174705505371, -1.2525172233581543, -1.3345540761947632, -1.2474002838134766, -1.4482306241989136, -1.578822374343872, -0.7511172890663147, -1.589107871055603, -1.2669199705123901, -1.5790549516677856, -1.4763612747192383, -0.9394646883010864, -1.0500298738479614, -0.8953866958618164, -1.6369489431381226, -0.9712330102920532, -1.1153981685638428, -1.3710511922836304, -1.3763132095336914, -0.8370193243026733, -1.0911272764205933, -1.1606643199920654, -0.8329464197158813, -1.193285346031189, -1.1336452960968018, -0.8517482280731201, -1.2502557039260864, -1.6773334741592407, -1.5685778856277466, -0.9854577779769897, -1.0328956842422485, -0.8480061292648315, -0.9507031440734863, -1.0396264791488647, -0.677299439907074, -1.349965214729309, -1.1167535781860352, -1.0724542140960693, -0.9739047884941101, -1.360331654548645, -1.4153633117675781, -1.3672131299972534, -0.9636773467063904, -1.4918906688690186, -0.8622031211853027, -1.056518316268921, -1.2228504419326782, -1.5478605031967163, -1.2638099193572998, -1.1634095907211304, -1.5950759649276733, -0.9273886680603027, -1.2758342027664185], "epoch_fa_smiles": ["Cc1cc(Br)cc(NC(=O)c2ccccc2C(N)=O)c1", "CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2Br)CC1", "CC(=O)NC1CCN(C(=O)c2ccc(C)c(Cl)c2)CC1", "CC(=O)Nc1ccc(-c2ccc(CC(F)(F)F)cc2)cc1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "Cc1cc(Cl)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "C[C@H]1CN(c2ccc(F)cc2)CCN1C(=O)Nc1ccccc1", "Nc1cc(Cl)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "CC(C)c1ccc(C(=O)NC2Cc3ccccc3C2)cc1", "CC(=O)c1ccc(NC(=O)c2ccc(F)c(Cl)c2)cc1", "CC(C)c1ccccc1C(=O)NC1CCC2(CCCC2)C1", "CC(C)(C)c1ccc(CC(=O)Nc2ncccc2N)cc1", "O=C(NCC1CC1)N1CC[C@@H](c2ccccc2)C1", "C[C@H](CC1CCCC1)N1CC[NH+](Cc2ccc(O)cc2)CC1", "CC(=O)c1ccc(OCC2CCc3ccccc3N2)cc1", "CC(C)c1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "O=C(N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "Cc1ccc(C(=O)NCC(=O)N2CCCC(C)C2)cc1", "O=C([C@@H]1CCCN1C(=O)c1cccc(Br)c1)N1CCOCC1", "C[C@H]([NH2+]C1CC(F)(F)C1)C(=O)Nc1ccc(Br)cc1", "CC(C)c1ccc(NC(=O)N2CCOC3(CCC3)C2)cc1", "Cc1nc2ccc(CNC(=O)C3CC[NH+](C)CC3)cc2[nH]1", "O=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H]1Cc1ccccc1", "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Cc1sc2ccccc2c1C(=O)NCc1ccc(O)cc1", "CC(=O)N1CCN(C(=O)CNc2ccccc2)C[C@H]1C", "CC(C)Oc1ccc(C(=O)N2CCN(C)C(=O)C2)cc1", "Oc1ccc(CN2CC[NH+](Cc3ccc(O)cc3)CC2)cc1", "O=C1N(Cc2ccccc2)CCN1Cc1cccc(F)c1", "C[C@H](Oc1cccc2ccccc12)C(=O)Nc1ccccc1Cl", "CC(C)c1c(NC(=O)c2ccc3[nH]ncc3c2)cnn1C", "CC1CCN(CC(=O)Nc2ccc(C(C)(C)C)cc2)CC1", "Cc1cc(O)ccc1C(=O)Nc1ccc(C(C)(C)C)cc1", "Nc1ccc2c(c1)CN(C(=O)NCc1ccc(Cl)cc1)C2", "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "CC(C)c1ccc(NC(=O)N2CCS(=O)(=O)C2)cc1", "CCC[C@@H]1CCCCN1C(=O)NCc1cccnc1C", "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "Cn1ncc2ccc(C(=O)NCc3ccc(Cl)cc3)cc21", "CCc1occc1C(=O)NCc1ccc(Cl)cc1", "CCOc1ccccc1NC(=O)c1cnn(C)c1", "CC(C)(C)c1ccc(COc2ccc(Br)c(Cl)c2)cc1", "CC(C)NC(=O)Nc1ccc(-c2ccco2)cc1", "Cc1ccc(NCc2ccc(C(C)(C)C)cc2)cc1O", "CC(C)Oc1ccc(NCc2ccccc2F)cc1", "O=C1Cc2cc(C(=O)NCC3CCCCC3)ccc2N1", "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "O=C(Nc1cccc(F)c1)N1CCCN(C2CCCCC2)CC1", "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "CC(C)c1cc(C(=O)OCc2ccccc2)[nH]n1", "CC(=O)N1CCN(C(=O)Nc2ccc(C)c(C)c2)CC1", "Cc1cc(SCc2ccc(Br)cc2)nc(-c2ccccc2)n1", "O=C(Cc1ccc(Br)cc1F)N1CCN(c2ccccc2)CC1", "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "Cc1nc2ccc(C(=O)NCc3ccccc3)cc2n1C", "C[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "C[NH+]1C[C@H]2CCN(C(=O)NCc3ccc(F)cc3)C[C@H]2C1", "Fc1cccc(C[NH+]2CCC[C@@H](Cc3cccc(Br)c3)C2)c1", "O=C(Cc1ccccc1)N1CC[NH+](Cc2cccc(F)c2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "CC(C)c1cccc(NC(=O)c2ccc3c(c2)CCO3)c1", "CC(C)[NH+]1CCCC[C@H]1CNC(=O)[C@H]1CCOC1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)c1", "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2F)CC1", "CC(C)(O)CNC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "Cc1ccc(C(=O)NC[C@@H]2CCC3(CCOCC3)O2)cn1", "CC(=O)Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)cc1", "CC(=O)c1ccc(NCc2ccc([N+](=O)[O-])cc2)cc1", "Cc1ccc(-c2ccccc2)cc1COc1ccc(F)cc1", "Fc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1Br", "O=C(Cc1ccc(Br)cc1)NCc1cc2ccccc2[nH]1", "CC(C)c1ccc(CNCc2ccccc2Cl)cc1", "Cc1ccc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)c(C)c1", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "CC(C)c1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1", "CC(C)(C)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1", "O=C(Nc1ccc(Br)cc1)OCc1ccccc1", "Oc1ccc(-c2ccc(NCc3ccc(Cl)cc3)cc2)cc1", "CC(C)c1ccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)cc1", "CC(C)c1ccc(C(=O)N[C@H]2CCOC3(CCC3)C2)cc1", "O=C(NCc1ccc(F)cc1)c1cc2ccc(Br)cc2[nH]1", "C[C@@H]1CC[C@@H](C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)C1", "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1Br", "FC(F)(F)Cc1ccc(Br)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "O=C(NCc1cc2ccccc2o1)N1CCc2ccccc2C1", "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "O=C(c1cccc(I)c1)N1CCC[NH+](Cc2ccccc2)CC1", "Cc1nc2ccc(CNC(=O)[C@@H]3CCC[C@@H](C)C3)cc2s1", "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)[nH]1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ccc2c1", "CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "COc1ccc(C(=O)N2CCC(c3ccc(C)cc3)CC2)cc1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "CC(C)Oc1cccc(C(=O)NCC(=O)[O-])c1", "CC(C)Oc1ccc(C[NH+]2CCOC3(CCCCC3)C2)cc1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "O=C(c1ccc(O)cc1Cl)N1CCN(CC2CCCCC2)CC1", "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "Cc1ccc(CSc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Cl)cc2)C1", "O=C(Cc1nc2ccccc2[nH]1)NCc1ccc(Cl)cc1", "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1ccn(-c2ccccc2)n1", "Cc1ccc(-c2nc(C(=O)Nc3ccn(C)n3)cs2)cc1", "O=C1[C@@H](OCc2ccccc2)CCN1c1ccc(Cl)cc1", "C[NH+]1CCN(C(=O)C(=O)OCc2ccc(F)cc2)CC1", "Cc1ccc(C(=O)NCC(C)(O)c2cccc(Br)c2)cn1", "O=C(NCc1ccc(Cl)cc1)N1Cc2ccc(F)cc2C1", "O=C(N[C@@H]1CCO[C@H]1c1ccc(F)cc1)C1CCC=CCC1", "O=C(NC1CCCCC1)[C@@H]1CCN(c2nc3ccccc3s2)C1", "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "O=[N+]([O-])c1ccc(NCc2ccc(C3CCC3)cc2)cc1", "c1ccc(Cn2nccc2N2CCN(c3ccccc3)CC2)cc1", "CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1", "CC(C)Oc1ccc(NC(=O)c2cncs2)cc1", "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)[nH]1"], "t_gen": 43.471, "t_surrogate": 0.0, "t_oracle": 43.471, "t_ddpp": 5.239, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 100, "cumulative_ddpp_steps": 200, "wall_sec": 194.529, "elapsed_sec": 48.71}
{"epoch": 4, "f_star": -0.3285895586013794, "n_oracle_calls": 620, "epoch_fa_scores": [-1.4760700464248657, -0.9411597847938538, -1.2335397005081177, -0.6932017803192139, -1.2213088274002075, -1.2655725479125977, -1.0583150386810303, -1.5105149745941162, -0.8038283586502075, -1.1726341247558594, -1.1196714639663696, -1.0884418487548828, -1.1348662376403809, -1.2978527545928955, -0.6696199178695679, -0.9566797018051147, -1.5313692092895508, -0.8966482281684875, -0.9362478256225586, -0.9708566665649414, -0.8857226967811584, -1.1521615982055664, -1.4474316835403442, -1.316704511642456, -1.280090093612671, -0.7344101071357727, -1.1024657487869263, -1.3462342023849487, -0.5920073986053467, -1.1595399379730225, -1.0734894275665283, -1.277329444885254, -1.0789601802825928, -1.0324437618255615, -0.640617847442627, -1.1323494911193848, -0.4584762752056122, -0.3871014416217804, -1.125792145729065, -1.3200442790985107, -0.8663138747215271, -0.9143879413604736, -0.8504291772842407, -1.0268118381500244, -0.9793968796730042, -0.9736121296882629, -1.0441038608551025, -0.9903820753097534, -0.8818663358688354, -1.0141323804855347, -1.3943613767623901, -1.5949463844299316, -0.8604521155357361, -1.850696086883545, -1.3478723764419556, -1.183286190032959, -0.9546451568603516, -0.839586079120636, -1.1896135807037354, -1.085726261138916, -1.2045484781265259, -1.3784323930740356, -0.9110412001609802, -1.0034273862838745, -0.9068750739097595, -1.138291597366333, -1.082891821861267, -0.93989098072052, -0.9004542827606201, -0.36223316192626953, -0.8517465591430664, -0.4925435185432434, -1.292219877243042, -0.7509623169898987, -1.2142592668533325, -0.8986610174179077, -1.191826581954956, -0.5869814157485962, -1.2631909847259521, -1.044103980064392, -1.508216142654419, -1.2105958461761475, -0.7758257389068604, -0.4577573835849762, -0.9007379412651062, -1.2551661729812622, -0.9060054421424866, -0.9646697640419006, -0.8756031394004822, -0.9808366298675537, -0.5980870723724365, -1.2143405675888062, -1.6592803001403809, -1.3275200128555298, -1.2437644004821777, -1.661119818687439, -1.020655632019043, -1.5287566184997559, -1.291953444480896, -1.0142136812210083, -1.0321950912475586, -0.9578173160552979, -1.1329776048660278, -1.5637272596359253, -1.230503797531128, -1.1606534719467163, -0.7749473452568054, -0.33579424023628235, -0.5103918313980103, -0.39903855323791504, -0.3983212113380432, -1.1907734870910645, -1.1394636631011963, -1.140365719795227, -1.6496140956878662, -1.1645456552505493, -0.7373892664909363, -0.6917780637741089, -1.6922376155853271, -1.0249419212341309, -0.3285895586013794, -0.524348258972168, -1.0846264362335205, -0.5415529608726501], "epoch_fa_smiles": ["O=C(O)CN1CCC(NC(=O)c2ccc(F)cc2)CC1", "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1Cl", "Cc1ccc(NC(=O)c2ccc(Br)cc2)c(C)c1", "Cc1nnc(NC(=O)c2cc(-c3ccc(F)cc3)[nH]n2)s1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "c1ccc(C[NH+]2CCC[C@H](c3nc(-c4ccccc4)no3)C2)cc1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "O=C(C[C@H]1CCCCO1)Nc1ccc(N2CCCCCC2)cc1", "O=C(Nc1ccccc1Br)C1CCN(c2ccc(Cl)cc2)CC1", "Cn1cc(C(=O)NCc2ccc(O)cc2)c2ccccc21", "COc1cc(N2CCCCC2)ccc1C(=O)N1CCC[C@@H](O)C1", "Fc1ccc(NCc2ccc(N3CCOCC3)cc2)cc1Br", "O=C(NC[C@H](O)c1ccc(F)cc1)c1ccc(F)c(F)c1", "CC1(C)CC[C@@H](NC(=O)c2ccc(-c3ncco3)cc2)C1", "N#Cc1ccc(N2CCC(c3noc(-c4ccc(F)cc4)n3)CC2)cc1", "CCN1CCN(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1", "O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1", "O=C(Nc1ccc(Br)cc1Cl)N1CCC[C@H](c2ccccc2)C1", "Cc1cc(C(=O)Nc2n[nH]c(-c3ccc(Cl)cc3)n2)no1", "O=C(Nc1ccc(F)cc1Cl)c1cccc(-c2ccccc2)c1", "Cc1ccc(C2CCN(C(=O)Nc3nnc(C)s3)CC2)o1", "Cc1ccc(-c2ccc(C(=O)N[C@@H]3CCCC[C@@H]3O)cc2)cc1", "CC(C)[C@H](C)C(=O)NC[C@@H]1CCCN(c2ccccc2)C1", "Cc1cc(CN2CCN(Cc3ccccc3)CC2)ccc1F", "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2s1", "O=C(NC1CC(c2ccc(F)cc2)C1)c1cccc(F)c1", "N#Cc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1", "O=C(c1ccc2nc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "Cc1cccc(C(=O)N2CCN(CCN3CCCCC3)CC2)n1", "O=C(c1ccc(Cl)cc1)N1CCN(CC2CCCCCC2)CC1", "C[C@H]1CN(Cc2ccc(Cl)cc2)CC[NH+]1C[C@H]1CCCCO1", "C[C@@H]1CCCCN1c1ccc(NC(=O)N2CC[NH+](C)CC2)cc1", "Clc1ccc(CNc2cc(Cl)ccc2-c2ccccc2)cc1", "C[C@@H]1CC[C@@H](C)N(C(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Fc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1", "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1F", "O=S(=O)(c1ccc(Nc2nc3ccccc3s2)cc1)N1CCCCC1", "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCCC4)CC2)cc1", "Cc1cc(Br)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)N[C@H]2C[C@@H]2c2ccc(F)cc2)c(F)c1", "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccccc2)CC1", "c1ccc(N2CCN(Cc3ccccc3-c3nn[nH]n3)CC2)cc1", "O=C(Nc1ccc(F)cc1C(=O)[O-])c1ccc(Br)cn1", "N#Cc1cc(CNC(=O)c2ccc(Br)cc2)ccc1F", "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "C[NH+](C)C1CCN(C(=O)NC[C@@H]2CCCO2)CC1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(F)cc2s1", "O=C1CNc2ccccc2N1", "CC1CCN(CC(O)CNC(=O)c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(N2CCOC2=O)cc1)c1cccc(Cl)c1", "Cc1ccccc1C(=O)Nc1cc(Br)cnc1-c1ccccc1", "Cn1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)n1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(O)n1", "O=C(c1ccncc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(CC1CCCCC1)Nc1ccc(N2CCNC2=O)cc1", "Cc1ccc(CNC(=O)c2csc3ccc(Cl)cc23)cc1", "O=C(NCc1cccc(F)c1F)c1ccc2c(c1)OCO2", "Cn1ccc(C(=O)Nc2cc(-c3ccc(Br)cc3)[nH]n2)n1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2cccc(F)c2)C1", "N#Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1", "N#Cc1ccc(C(=O)N2CCN(c3cc(Br)c(F)cc3F)CC2)cc1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1cccc2nc(O)ccc12)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(CC(=O)N2CC[NH+](Cc3cccs3)CC2)s1", "O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc(F)cc2F)CC1", "O=C(N[C@H]1CCNC(=O)[C@@H]1c1ccccc1)C1CCCCC1", "O=C(Nc1ccc(Br)cc1F)[C@H]1CCC[NH+](C2CCOCC2)C1", "O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C1CCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "O=C(Cc1ccccc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(O)cc2)CC1", "O=C(NCc1cccc(Cl)c1)N1CCC2(CCOCC2)C1", "Cc1ccc(CNC(=O)c2ccc3oc(O)nc3c2)cc1", "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(O)cc2)CC1", "CC(C)(C)C(=O)N1CCN(c2nsc(-c3ccc(F)cc3)n2)CC1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl", "Fc1ccc(-c2ccc(OCC3CCOCC3)cc2)cc1F", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "c1ccc(-c2ccc(C[NH+]3CCC(c4nn[n-]n4)CC3)cn2)cc1", "CC(O)=Nc1ccc(N2CCN(C(=O)c3cccc(F)c3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1Cl", "Cc1ccc(N2CCN(C(=O)c3ccc4nc(C)ccc4c3)CC2)cc1", "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "CCCC[NH+]1CCC[C@H](CNC(=O)C2CCOCC2)C1", "C[NH+]1CCC[C@@H](C[NH+]2CCN(Cc3ccc(F)cc3)CC2)C1", "CCCc1ccccc1NC(=O)c1ccc2c(c1)OCCCO2", "O=C(NCc1ccccc1)Nc1ccc(F)cc1", "CCc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(Cl)nc1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "O=S(=O)(N[C@@H]1CCC[C@H]1c1ccc(F)cc1)c1ccc(F)cc1", "C[C@@H]1CCC[NH+](CCC(=O)NCc2ccc(F)cc2Br)C1", "O=C(c1ccc(F)cc1O)N1CCN(Cc2ccccc2)CC1", "CC1(O)CCN(C(=O)N[C@@H]2CCC[C@@H]2c2ccccc2)C1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Cc1nc2ccccc2s1)N1CCN(c2ccc(F)cc2F)CC1", "Cc1ccc(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)cc1", "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "Cc1nc(CN2CCN(C(=O)Cc3cccs3)CC2)cs1", "O=CN1CCN(c2ccc(Cl)cc2)CC1", "Cc1nc(C[NH+]2CCN(C(=O)Cc3cccs3)CC2)cs1", "Cc1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c(F)c1", "O=C(c1ccc2cc(O)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "O=CN1CCN(c2ccc(F)cc2)CC1", "COc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(Cl)cn4)CC3)c2n1", "O=C(C(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccc(F)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "C[C@@H]1CCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3)CC2)[C@@H](C)C1"], "t_gen": 44.763, "t_surrogate": 0.0, "t_oracle": 44.763, "t_ddpp": 4.595, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 125, "cumulative_ddpp_steps": 250, "wall_sec": 243.888, "elapsed_sec": 49.359}
{"epoch": 5, "f_star": -0.3285895586013794, "n_oracle_calls": 744, "epoch_fa_scores": [-0.9134954214096069, -0.7903620004653931, -1.018646478652954, -1.2745939493179321, -0.8571359515190125, -1.471126675605774, -0.813454806804657, -1.2321256399154663, -1.3907684087753296, -0.8921980857849121, -1.2051695585250854, -1.1123104095458984, -0.5743150115013123, -0.8603363037109375, -1.1291357278823853, -1.0728683471679688, -0.9827279448509216, -1.1095049381256104, -0.9863051772117615, -1.5446913242340088, -1.600841999053955, -1.3923671245574951, -0.7212748527526855, -1.1302567720413208, -1.2348084449768066, -1.194949984550476, -1.8295564651489258, -0.8830427527427673, -1.4437326192855835, -1.2168779373168945, -1.7306424379348755, -1.1410738229751587, -0.9261227250099182, -1.3584051132202148, -1.5741623640060425, -1.3222681283950806, -1.6655173301696777, -1.1339008808135986, -1.410780906677246, -1.039046287536621, -1.5720738172531128, -1.2244154214859009, -1.375053882598877, -1.1194602251052856, -1.0760408639907837, -1.0267784595489502, -1.262164831161499, -1.1449882984161377, -0.9369953274726868, -0.9337841868400574, -1.3020541667938232, -1.2211085557937622, -0.9948856830596924, -1.5895648002624512, -1.8576711416244507, -1.3141858577728271, -1.2102621793746948, -1.0507968664169312, -0.8268133997917175, -1.2391357421875, -1.0134400129318237, -1.1953023672103882, -1.3295984268188477, -1.5835998058319092, -1.6807626485824585, -1.4857017993927002, -1.0092304944992065, -1.2976908683776855, -1.3070645332336426, -1.362471342086792, -0.9041154980659485, -0.8543501496315002, -1.2037498950958252, -1.0750821828842163, -0.9640049934387207, -1.1525415182113647, -0.9438673853874207, -0.930069088935852, -0.9987594485282898, -1.1622554063796997, -1.6668188571929932, -0.9953734278678894, -1.6174067258834839, -1.0214170217514038, -1.063347578048706, -1.0810704231262207, -1.2343937158584595, -1.4027612209320068, -1.1050853729248047, -1.1433881521224976, -5.0, -1.5061060190200806, -1.6539654731750488, -1.2444320917129517, -1.3559354543685913, -1.1820963621139526, -1.044870138168335, -1.016309380531311, -1.1940714120864868, -1.0065245628356934, -1.58675217628479, -1.1466259956359863, -1.5127770900726318, -1.0328298807144165, -0.9180028438568115, -1.4643959999084473, -0.9700368046760559, -1.3329815864562988, -1.0349221229553223, -0.7722226977348328, -1.0077391862869263, -1.3345019817352295, -1.0941948890686035, -1.1584428548812866, -0.9684128165245056, -1.1907801628112793, -1.2600064277648926, -0.8182629942893982, -1.2090964317321777, -1.234446406364441, -1.1209309101104736, -1.7503957748413086, -1.2474969625473022, -1.7047383785247803], "epoch_fa_smiles": ["Cc1nc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)cs1", "CC(C)C1CCN(Cc2noc(-c3cccc(Br)c3)n2)CC1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "CC(=O)c1ccc(NC(=O)Cc2cccc(F)c2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "C[C@@]1(C[NH3+])CCCN(C(=O)c2ccc(N3CCCCC3)cc2)C1", "O=C(NCc1ccccc1)c1ccc2c(c1)CC(O)=N2", "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "O=C(CNc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1", "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cc1", "Cc1c(C(=O)Nc2ccccc2Cl)cnn1-c1ccc(Cl)cc1", "Cc1nc2ccc(C(=O)NCc3cccc(F)c3)cc2s1", "Cc1ccc(CNC2CCN(c3ccc(Br)cc3)CC2)cc1", "Cn1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)n1", "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)n1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cn2)cc1", "C[C@@H]1CCCN(C(=O)NC[C@@H]2CCOC3(CCCC3)C2)C1", "COc1ccc(C(=O)NCC(=O)N2CCCC2)cc1", "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)nc2)cc1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cs1", "Cc1cccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)c1", "CC(=O)N1CCCC[C@H]1NC(=O)Cc1ccc(Cl)cc1", "O=C(C[NH+]1CCc2sccc2C1)NCc1ccc(F)cc1", "NCc1ccc(Br)cc1", "Nc1nccnc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "CC(C)(C)C(=O)NCc1ccc(N2CCOC2=O)cc1", "Nc1ccc(Oc2ccc(Br)cc2Nc2ccccc2)cc1", "Cc1ccc(CN2CCN(C)CC2)cc1", "O=C(N[C@@H]1CCCO[C@@H]1c1cccc(F)c1)c1ccccc1F", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)o1", "O=C(Nc1ccc(O)cc1)c1ccc(N2CCOC2=O)cc1", "O=C(NCc1ccc(O)cc1)N1CCC2(CCOCC2)C1", "CC(=O)N1CCC[C@@H](NC(=O)Cc2ccc(F)cc2)C1", "CC(N)COc1ccc(OCc2ccccc2)cc1", "Cc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "CC(C)(C)C(=O)NCc1ccc(N2CCNC2=O)cc1", "Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)[nH]c2c1", "COc1ccc(COc2ccccc2C(C)N)cc1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)[C@@H]1CCC[C@H](O)C1", "C[C@H]1C[NH+](Cc2ccc(Oc3ccc(I)cc3)cc2)CCO1", "O=C(NC[C@@H](O)Cc1ccc(I)cc1)c1ccc(Br)cc1", "O=C(Nc1ccc2cn[nH]c2c1)c1ccc(-c2ncco2)cc1", "CC1CCN(c2ccc(NC(=O)c3ccccc3)c(Cl)c2)CC1", "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(Cl)cc2)C1", "C[C@@H]1CCC[C@@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "Cc1ccc2nc(CNC(=O)c3ccc(F)cc3)[nH]c2c1", "Nc1cc(C(=O)NCc2noc3ccccc23)ccc1F", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1cccc(F)c1", "Cc1cc(F)ccc1[C@H]1OCCC[C@@H]1NC(=O)c1ccccc1", "C[C@@H]1C[C@@H](NC(=O)c2ccc(Cl)cc2)CCN1c1ccccc1", "C[C@H]1CN(C(=O)NCc2ccccc2)CC2(CCCC2)O1", "[NH3+]CCC(=O)NCC1CCCCC1", "O=C(C[NH+]1CCC[C@H](C(=O)[O-])C1)Nc1ccc(Br)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "O=C1NCC[C@H]1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "Cn1ccnc1[C@@H]1CCC[C@H]1NC(=O)c1ccc(Cl)nc1", "Cc1ccc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(F)cc2)s1", "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)cc1", "Fc1ccc(OCC2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(C[NH+]1CCC[C@@H](c2ccccc2)C1)Nc1ccccc1I", "O=C(Nc1ccc(O)cc1)C(=O)Nc1ccc(F)cc1", "O=C(NCc1ccccc1)N[C@@H]1CCC[C@@H](O)C1", "O=C(C[NH+]1CCCCCC1)N[C@@H]1CCCC[C@H]1c1ccccc1", "Clc1ccc(-c2ccccc2NCc2ccc(Br)cc2)cc1", "O=C(N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1)c1ccccc1O", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C1CC(NCc2ccccc2)CN1c1ccc(F)cc1", "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "Cc1nnc(C2CCN(Cc3ccc(C(C)C)cc3)CC2)s1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "O=C(Nc1ccc(N2CCCC2)cc1)c1ccc2[nH]ncc2c1", "Nc1ccccc1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(N[C@@H]1CCNC[C@@H]1O)c1ccc(-c2ccc(Cl)cc2)cc1", "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cn2)cc1", "Cc1ccccc1C(=O)N1CC[C@@H](C)C1", "Cc1nc([C@H]2CCN(C(=O)Nc3ccc(Cl)cc3)C2)no1", "O=C(O)Cc1ccc(NC(=O)Cc2ccccc2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "CC(C)(C)NC(=O)c1ccc(N2CC[C@@H]([NH3+])C2=O)cc1", "O=C(C[NH+]1CCc2sccc2C1)NCc1ccc(Br)cc1", "Cc1ccc(-c2ccc(CNc3ccc(Cl)cc3)cc2)cc1", "Oc1ccc(CN2CCN(Cc3ccc(I)cc3)CC2)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "C[C@H]1[C@H]([NH3+])CCCN1C(=O)c1ccc(Oc2ccccc2)cc1", "O=C1NCc2ccc1cc2", "CC1CN(c2ccc(NCc3ccccc3)cc2)CC(C)O1", "CCc1ccccc1C(=O)NC[C@H]1CC[C@@H](O)C1", "Cc1ccc(C2(C(=O)Nc3ccc(Cl)cc3)CCC2)cc1", "CC1(C)CCN(C(=O)CNC(=O)c2ccc(F)cc2)C1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "C[C@@H]1CC[C@@H](C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)C1", "C[NH+]1CC[C@@H](NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)C1", "Cc1ccc(-c2ccc(C(=O)Nc3cnccc3C)cc2)cc1", "CC(=O)N1CC[C@](C)(NC(=O)c2ccc(C)cc2Cl)C1", "COc1cccc(CS(=O)(=O)Nc2ccc(O)cc2)c1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F", "CN1CC[NH+](Cc2ccc(Oc3ccc(F)cc3)cc2)CC1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1nc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cs1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "O=C(N[C@@H]1CCCCC1=O)c1ccc(-c2ccccc2)cc1", "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)[nH]n1", "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3s2)cc1", "Cc1c(Cl)cccc1NC(=O)N1CCC[C@@H](c2ccccc2)C1", "C[NH+]1CCN(C(=O)c2ccc(NC(=O)CCCF)cc2)CC1", "Cc1nc(C(=O)N[C@@H]2CCO[C@@H]2c2cccc(Br)c2)co1", "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)s1", "C[C@@H]1C[NH2+]CCN1c1cccc(NC(=O)c2ccc(Cl)cc2)c1", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(I)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "Cc1cc(C(=O)Nc2ccc(C(C)C)cc2)c(C)cc1Br", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "CC(=O)N1CCC[C@H](NC(=O)Cc2ccc(I)cc2)C1", "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ncccc1Cl", "O=C(CNC1CCCCC1)OCC1CCCCC1", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(O)cc1", "c1ccc(COC2CC(Oc3ccccc3)C2)cc1"], "t_gen": 39.668, "t_surrogate": 0.0, "t_oracle": 39.668, "t_ddpp": 4.813, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 150, "cumulative_ddpp_steps": 300, "wall_sec": 288.371, "elapsed_sec": 44.481}
{"epoch": 6, "f_star": -0.3285895586013794, "n_oracle_calls": 868, "epoch_fa_scores": [-1.298378348350525, -0.965984582901001, -0.8967785835266113, -1.2239495515823364, -1.3376083374023438, -1.2871081829071045, -1.2844125032424927, -1.1829770803451538, -1.0446003675460815, -0.9362249374389648, -1.1119705438613892, -1.1314918994903564, -0.608410656452179, -1.0906119346618652, -1.4833686351776123, -1.6149425506591797, -1.182150959968567, -0.9632806777954102, -1.1609270572662354, -0.9300330877304077, -0.9024660587310791, -1.5249731540679932, -0.8250355124473572, -1.3212411403656006, -0.8760479092597961, -1.557281255722046, -0.9094845056533813, -1.5596952438354492, -1.2082850933074951, -1.320495843887329, -1.0053709745407104, -0.9554511904716492, -0.9866992831230164, -1.6113529205322266, -1.5311118364334106, -1.2156550884246826, -1.1906359195709229, -1.3465496301651, -0.9569352865219116, -0.8579455018043518, -1.0061781406402588, -1.1261214017868042, -1.6757235527038574, -1.6885344982147217, -1.0741547346115112, -0.9429933428764343, -1.5019387006759644, -1.21792733669281, -1.548797369003296, -1.2671351432800293, -0.8920817375183105, -0.7998597025871277, -1.0780037641525269, -0.9857066869735718, -1.1265215873718262, -1.0319854021072388, -1.0464825630187988, -0.8301618099212646, -0.8775169253349304, -1.4171910285949707, -1.43341863155365, -0.6717260479927063, -1.2334389686584473, -1.3351629972457886, -1.0654643774032593, -1.0816887617111206, -0.8053330183029175, -0.9555023312568665, -1.2003952264785767, -1.3273460865020752, -1.5624030828475952, -0.9331435561180115, -1.2147040367126465, -1.2994190454483032, -1.2789121866226196, -1.1897119283676147, -1.3490278720855713, -1.0793297290802002, -0.8731974363327026, -0.9955233335494995, -1.5853526592254639, -0.6396306753158569, -1.2588204145431519, -1.1350842714309692, -0.7850509881973267, -1.1013704538345337, -0.797916054725647, -1.3917317390441895, -1.0045984983444214, -1.464261531829834, -1.0429967641830444, -0.930763304233551, -1.0829088687896729, -1.1867375373840332, -0.9395414590835571, -1.0887845754623413, -1.1914280652999878, -1.4951103925704956, -1.3225886821746826, -1.0277225971221924, -0.9210225939750671, -0.9980549812316895, -1.5229636430740356, -0.9520760178565979, -1.5151690244674683, -1.57578444480896, -0.9888395071029663, -0.8315884470939636, -1.2194299697875977, -1.2647818326950073, -1.4430210590362549, -1.2361485958099365, -1.1876438856124878, -1.0357979536056519, -1.0547773838043213, -1.119928002357483, -1.6015721559524536, -1.1515107154846191, -0.8903802633285522, -0.9990136623382568, -0.8932291865348816, -1.0116082429885864, -0.8126060366630554, -1.0563379526138306], "epoch_fa_smiles": ["Cc1ccc(-c2cccc(OCc3ccc(Cl)cc3)c2)nc1", "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1F", "Cn1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)cn1", "CC(C)OC(=O)CN1CCN(c2cccc(N)c2)C1=O", "CN1CC[NH+](Cc2ccccc2)[C@H](Cc2ccc(Cl)cc2)C1", "O=C1C[C@@H]([NH2+]CC2CCCCC2)CN1c1ccc(F)cc1", "Cc1ccc2cc(C(=O)NCc3ccc(F)cc3)oc2c1", "N#Cc1ccc(NC(=O)c2csc(C3CCCCC3)n2)cc1", "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1Br", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(N[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1", "Cc1ccc(N2CC[C@H](NC(=O)c3cc(C)[nH]n3)C2)cc1", "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(O)cc1", "Cc1ccc(NC(=O)NCc2ccccc2)nn1", "Fc1ccc(OC[C@H]2CCCN(c3ccc(Cl)cc3)C2)cc1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "O=C(COc1ccc(F)cc1)Nc1nc2ccccc2s1", "O=C(Nc1cc(F)ccc1F)N1CCC[C@@H](c2ccccc2)C1", "Nc1cccnc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Fc1ccc(CNc2ncc(Cl)nc2-c2ccccc2)cc1", "Cc1cc(C(=O)NC2(C)CC[NH+](C3CCCC3)CC2)no1", "Cc1noc2c1CN(C(=O)NCc1ccc(Cl)cc1)CC2", "O=C1Cc2cc(C(=O)NCC3CCOCC3)ccc2N1", "Nc1ccc(C(=O)N[C@H]2CC[C@@H]2c2ccc(Cl)cc2)cn1", "COc1ccc(CNC(=O)c2ccc(N)s2)cc1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "O=C(NCC(=O)N1CCC[C@@H](O)C1)c1ccc(Br)cc1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C(c1ncccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cn2)cc1", "CCOc1ccc(NC(=O)c2ccn(C)n2)cc1", "O=C(CCc1ccccc1)Nc1ccc(N2CCOCC2)cc1", "CC[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(Br)c1", "Fc1ccc(CN2CC[NH+](Cc3cccc(Br)c3)CC2)cc1", "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)co1", "C[C@@H]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "O=C(Nc1ccc(F)cc1Cl)N1CCCC[C@H]1C1CCOCC1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Br)cc1", "Clc1ccc(-c2ccc(OCc3ccc(Br)cc3)cc2)cc1", "Cc1ccc(NC(=O)NCC2CCOCC2)cc1", "O=C(NC[C@@H]1CCCCO1)Nc1ccc(O)cc1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1Br", "Cc1ccc(C[NH+]2CCN(Cc3ccc(O)cc3)CC2)cc1", "C[NH+]1CCC[C@@H]([NH2+]C[C@@H]2CCO[C@H](c3ccc(Br)cc3)C2)C1", "O=C([O-])c1ccc(C(=O)N[C@H]2CC23CCOCC3)cc1", "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ncncc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "Cn1ccc(C(=O)N[C@@H]2CCN(c3cccc(Br)c3)C2)n1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "Cc1ccc(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1", "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)no1", "Cc1ccc(CN2CCN(Cc3ccc([NH2+])cc3)CC2)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C(=O)C1)C1CCCCC1", "O=C(Nc1ncccc1Cl)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)NC1CCC1", "C[NH+]1CCC([NH2+]Cc2ccc(N3CC[NH+](C)CC3)cc2)CC1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)cn1", "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Br)cc2)ns1", "Cc1ccc(C(=O)N[C@@H](C)Cc2ccc(Br)cc2)c(C)n1", "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "O=C(Nc1ccc(F)nc1)N1CCCN(c2ccccc2)CC1", "CC(N)C(=O)Nc1ccc(NC(=O)CC(C)(C)O)cc1", "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "O=C(N[C@@H]1CC12CCCCC2)C1CCN(c2ccccc2)CC1", "C[C@@H](CC(=O)NCc1cccc(Br)c1)c1ccc(O)cc1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "c1cc(-c2nc(N3CCOCC3)no2)ccc1CN1CCCCC1", "Cn1nc(C(=O)NCc2ccc(O)cc2)c2ccccc21", "O=C(N[C@@H]1CCCC[C@H]1F)c1ccc(-c2ccc(Cl)cc2)nc1", "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "O=C(NC[C@@H]1CCCCO1)Nc1ccc(Cl)nc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1n[nH]c2c1CCCC2", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "O=C([O-])Cc1ccc(NC(=O)c2nc3ccccc3[nH]2)cc1", "O=C(c1ccccn1)N1CCC(Nc2ccc(F)cc2Cl)CC1", "O=C(c1ccc(Br)cc1)N1CCC[C@@H](Oc2ccccc2O)C1", "Nc1cc(F)c(Cl)cc1C(=O)NC[C@@H]1CC12CCOCC2", "C[C@@H]1CCCCN(C(=O)Nc2ccc(N3CCOCC3)cc2)C1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccncc1O", "[O-]c1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(F)cc1)[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "O=C(Cc1cccc(I)c1)NCc1nc2ccccc2s1", "Cc1cc(NCc2ccc(C(C)(C)C)cc2)ccc1Cl", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Cc1nc(C(=O)N2CCC[C@@H]2Cc2ccc(Cl)cc2)cs1", "Cc1nc(NCc2ccc(O)cc2)cc(-c2ccccc2)n1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "[NH3+][C@@H](CCc1ccccc1)C(=O)NCc1ccc(Cl)cc1", "O=C(NC1CCOCC1)N1CCCN(c2ccc(Cl)cc2)CC1", "Clc1ccc(CNc2ccccc2-c2ccc(Cl)cc2)cc1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "Cc1ccc(CN2CCN(Cc3ccc(N)cc3)CC2)cc1", "Nc1ccc(CNC(=O)c2cc3ccc(F)cc3s2)cc1", "O=C(NCc1ccc(Cl)cc1)N1CCOC2(CCCC2)C1", "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cc1", "Cc1ccc([C@@H](NC(=O)c2ccc(Br)cc2)C(C)C)cc1", "O=C(Nc1ncccc1Br)N1CCO[C@H](c2ccc(Cl)cc2)C1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "CC1CCN(c2ccc(CNc3ccc(Br)cc3)cc2)CC1", "Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2cccc(Cl)c2)s1", "Nc1ccc(NC(=O)c2ccc(-c3ccccc3F)cc2)cc1", "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "[NH3+]CCCc1ccccc1C(=O)NCc1ccccc1", "O=C(NCc1cc2ccc(Cl)cc2o1)c1ccc(O)cc1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "Cc1cccnc1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "C[NH+]1CCC[C@H](NC(=O)N2CCC(c3ccc(F)cc3)CC2)C1", "Cc1ccc(CNC(=O)N2CCc3nc(C)sc3C2)cc1", "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1"], "t_gen": 39.185, "t_surrogate": 0.0, "t_oracle": 39.185, "t_ddpp": 5.028, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 175, "cumulative_ddpp_steps": 350, "wall_sec": 332.586, "elapsed_sec": 44.214}
{"epoch": 7, "f_star": -0.3285895586013794, "n_oracle_calls": 992, "epoch_fa_scores": [-1.345171570777893, -1.3311548233032227, -1.2507025003433228, -1.0586117506027222, -1.4359413385391235, -1.617334246635437, -1.1255598068237305, -1.1294399499893188, -1.189847707748413, -0.6034941673278809, -0.8271952271461487, -0.8537419438362122, -1.3589742183685303, -1.5260505676269531, -0.9283480048179626, -0.7439921498298645, -0.9141762852668762, -1.1783041954040527, -1.036363124847412, -0.9273532629013062, -0.7294049263000488, -0.6324192881584167, -1.5616945028305054, -0.9347111582756042, -1.219130516052246, -0.9909598231315613, -1.513730764389038, -1.0603117942810059, -1.066928744316101, -1.4360721111297607, -0.8217130303382874, -0.8315167427062988, -0.9561828374862671, -0.9540709853172302, -0.9430825114250183, -1.182957410812378, -1.8196086883544922, -1.0150905847549438, -0.6762279868125916, -1.5990891456604004, -0.7120110392570496, -1.197426199913025, -0.859018087387085, -1.0107346773147583, -1.0944687128067017, -0.9095767140388489, -0.9885156750679016, -0.9200332164764404, -0.975827693939209, -0.9622692465782166, -1.2017942667007446, -0.9272983074188232, -1.5831111669540405, -1.4307130575180054, -0.9583002924919128, -0.8628540635108948, -0.9586915969848633, -0.8228211402893066, -0.8545997738838196, -0.9166728258132935, -1.0724284648895264, -1.1079035997390747, -1.218368649482727, -0.6282447576522827, -0.9264673590660095, -0.9517807364463806, -1.2592334747314453, -1.0037109851837158, -1.0503562688827515, -1.0646312236785889, -1.1438677310943604, -0.744071364402771, -1.525080680847168, -1.1212109327316284, -0.9546714425086975, -0.9898233413696289, -1.1485297679901123, -1.0001837015151978, -0.7647629380226135, -1.0197091102600098, -0.9859459400177002, -1.0237056016921997, -1.2671775817871094, -1.126358985900879, -0.6710819005966187, -1.2095612287521362, -1.258660078048706, -1.2322064638137817, -0.638495147228241, -0.8796442151069641, -0.79859459400177, -0.7296242117881775, -1.0880231857299805, -1.0531046390533447, -0.7386279106140137, -1.2877111434936523, -0.802029550075531, -1.5117719173431396, -1.3339308500289917, -0.6684129238128662, -1.4758232831954956, -1.0569701194763184, -0.9792282581329346, -0.7957873344421387, -0.9540323615074158, -1.0609205961227417, -0.8525301814079285, -1.0353610515594482, -0.9940028190612793, -1.1578220129013062, -1.2328460216522217, -1.2479968070983887, -0.5665524005889893, -0.565083384513855, -0.5898805260658264, -0.9248734712600708, -0.5661430358886719, -0.6729832887649536, -0.9696446657180786, -0.8097349405288696, -0.9588540196418762, -0.7720346450805664, -0.7590685486793518, -1.0373731851577759], "epoch_fa_smiles": ["CCCCC(=O)N1CCC(NC(=O)c2cccc(C)c2)CC1", "CC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1", "CC(C)CC(=O)N1CCC(NC(=O)c2ccc(O)cc2)CC1", "O=C(N[C@H]1CCN(c2nc3ccccc3s2)C1)C1CCOCC1", "C[C@H]1CN(C(=O)Nc2cccc(N3CCCCC3)c2)CCCO1", "CC(=O)N[C@@H]1CCCC[C@@H]1NCCC1CCCC1", "C[C@H](NC(=O)[C@H]1CCC[NH+](C)C1)c1ccc2c(c1)CCO2", "Cc1cccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)c1", "CCCCC(=O)N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "O=C(NC1CCCC1)[C@@H]1CCN(c2ccc(Cl)cc2Cl)C1=O", "C[C@H]1CCCCN1C(=O)N[C@H]1CCCC[C@H]1c1ccc(Br)cc1", "Cc1ccc(C(=O)NC2CCN(c3ccccn3)CC2)c(Cl)c1", "CC1(C(=O)Nc2ccccc2N2CCCC2=O)CCOCC1", "Cn1cc(C(=O)NC[C@@H]2CCC3(CCCCCC3)C2)cn1", "O=C(c1ccccc1Cl)N1CCC(Cc2ccc(Br)cc2)CC1", "O=C(c1ncccc1Cl)N1CCC(Nc2cccc(Cl)c2)CC1", "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Br)cc1", "CC1=CO[C@H](C(=O)Nc2ccccc2N2CCCC[C@@H]2C)C1", "CC[C@@H](NC(=O)N1CC[C@@H](C2CC[NH+](C)CC2)C1)C(C)C", "[NH3+][C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)C1", "Cc1ccccc1N1CCN(C(=O)c2cn(C(C)C)nn2)CC1", "Cc1cc(N2CC[C@H](NC(=O)c3ccc(Cl)s3)C2)n(C)n1", "O=C(NCC1CCCC(O)C1)N1CCC2(CCOCC2)C1", "Cc1ccc(C2CCN(C(=O)NC3CCOCC3)CC2)c(Cl)c1", "O=C(Nc1ccc(O)cc1)N1CCN(CC(F)(F)F)CC1", "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "CCOc1ccc(NC(=O)c2ccc(Br)s2)cc1", "CCOc1ccc(C(=O)N2CC[S+]([O-])C(C)C2)c(C)c1", "C[NH+]1CC[C@@H](NC(=O)N2CC[C@@H](c3ccc(Cl)cc3)C2)C1", "CC(C)(C)C(=O)NCC(=O)Nc1ccc(Br)cc1", "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2C2CCCCCC2)c(C)nn1", "Cc1nc(Cl)ccc1C(=O)NCc1ccc2c(c1)COC2", "C[NH+]1CCN(C(=O)N2CCC(Cc3ccccc3Cl)CC2)CC1", "CC1(C)CC[C@@H]1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "C[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cn1cc(C(=O)N2CC[C@@H](Cc3ccc(Cl)cc3)C2)cn1", "CC(C)C(=O)N[C@@H]1CCCN1C=O", "CC(C)Cn1ccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)n1", "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)c(Br)c2)CC1", "CC(C)(O)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1", "Cc1cc(NC(=O)c2csc(C3CCN(C)C3)n2)n(C)n1", "Cc1ccc(CNC(=O)N2CCC3(CCO3)CC2)c(C)n1", "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)(C)C(=O)N1CCC(NC(=O)c2ccccc2N)CC1", "Cc1cccnc1NC(=O)N1CCN(c2ccccc2)[C@@H](C)C1", "Cc1cccnc1NC(=O)N1CC[C@@H]([NH+]2CCCCC2)[C@@H](C)C1", "Cc1cc(Br)ccc1NC(=O)N1CCC(C2CCOCC2)CC1", "Cc1ccc(N)cc1NC(=O)N1CCC[C@@H](C(F)(F)F)C1", "O=C(OCc1ccc(F)cc1)c1n[nH]c2cc(Br)ccc12", "Nc1ccc2sc(C(=O)OCc3ccc(Cl)cc3)cc2c1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "CC1(C)CN(C(=O)NC[C@@H]2CC23CCOCC3)CCCO1", "O=C(CCCc1ccc(F)cc1)NCc1ccc(Cl)cc1", "C[C@H]1CCCC[C@@H]1NC(=O)C1CCC([NH+]2CCN(C)CC2)CC1", "Cc1cccnc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "Cc1ccc(C[NH+]2CCC(NC(=O)C(C)C)CC2)c(Cl)c1", "Cc1ccc(NC(=O)CCSc2nc3ccccc3s2)c(C)c1", "C[C@@H]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "CC1(C)[C@H]([NH3+])C[C@H]1NC(=O)c1csc(C2CCOCC2)n1", "Cc1ccc(C2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "Cc1ccc(C2CCN(C(=O)N[C@@H]3CCCC[C@@H]3O)CC2)cc1", "CC[NH+]1CCC(CNC(=O)c2ccc(Br)s2)CC1", "Cc1nn(C)c(C)c1NC(=O)N[C@@H]1CC[C@@H]2CCC[C@H]2C1", "O=C(C1CCCCO1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(F)nc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "Cc1cc(NC(=O)[C@@H]2CC23CCC3)n(C2CCOCC2)n1", "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "O=C(c1cccnc1O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "Cc1cc(F)ccc1NC(=O)N1CCN(C2CCOCC2)CC1", "Cc1cc(Cl)ccc1NC(=O)N1CC[NH+](C(C)C)[C@@H](C)C1", "CCOc1ccc(NC(=O)c2ccc(Br)[nH]2)cc1", "Nc1ccn2cc(C(=O)OCc3cccc(Cl)c3)[nH+]c2c1", "C[C@H]1CCCCN1c1ccc(NC(=O)c2ccc(F)cc2)cn1", "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CCC(C(=O)N2CCN(Cc3ccccc3O)CC2)CC1", "CC(=O)N1CCN(C(=O)Nc2ccc(C)c(Cl)c2)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)C1CC[NH2+]CC1", "C[NH+]1CCC(CNC(=O)CCc2ccc(Cl)cc2F)CC1", "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "CC(C)(C)[C@@H](O)CNC(=O)c1ccn(C2CCCCC2)n1", "CC(C)(C)[C@H](O)CNC(=O)c1cn(C2CCCCC2)nn1", "CC1CCC(NCc2noc(-c3ccc(Cl)cc3Cl)n2)CC1", "CC(C)(C)Cc1ccc2sc(OCc3ccccc3)nc2c1", "Cc1ncc(CNC(=O)N[C@@H]2CCCC[C@@H]2C)s1", "Cc1cc(Br)ccc1CNC(=O)C(C)(C)c1ccccc1", "Cc1nc(F)ccc1NC(=O)N1CCC(C(F)(F)F)CC1", "Cc1ccc(Cl)cc1NC(=O)N1CC[NH+](C(C)(C)C)CC1", "Cc1cc(Br)ccc1NC(=O)N1CCC[C@@H](C(F)(F)F)C1", "Cc1cc(Cl)ccc1NC(=O)N1CCC(C(F)(F)F)CC1", "Cc1cc(Br)ccc1NC(=O)N1CCO[C@H](C(C)(C)C)C1", "Cc1cccnc1NC(=O)N1CC[C@H](c2ccccc2)[C@@H](C)C1", "Cc1nn(C)c(C)c1NC(=O)N1CCC[C@H](C(=O)[O-])C1", "Cc1ncccc1NC(=O)N1CCC(O)(c2ccccc2)CC1", "Cc1ccc(NC(=O)N2CCC(C(F)(F)F)CC2)c(C)n1", "CO[C@@H]1CCCN(C(=O)NCCC(O)=NC2CCCCC2)C1", "C[C@@H]1CCC[C@H](C(=O)N2CCC[NH+](Cc3ccccc3)CC2)C1", "C[C@H](NC(=O)N1CCCC(C)(F)C1)c1ccc(Cl)cc1Cl", "CCOCC1CCN(C(=O)c2ccc(Br)[nH]2)CC1", "Cc1ccc(NC(=O)N2CCN(C(=O)C(C)C)CC2)s1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "O=C(Nc1ncccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC1CC[NH+](C2CCCC2)CC1)c1cc2ccccc2s1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Br)CC1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "C[C@H]1C[C@H](NC(=O)N2CCC(c3ccccc3Cl)CC2)CCO1", "CC(C)CC(=O)N1CCC(NC(=O)c2ccccc2F)CC1", "CN1CC(C(=O)OCc2ccc(Cl)cc2)CC1(C)C", "CC(OC(=O)c1ccc(F)cc1)C(=O)N1CCCCC1=O", "O=C(c1csc(C2CC2)n1)N1CCN(c2ccccc2Cl)CC1", "O=C(c1csc(C2CC2)n1)N1CCN(c2ccccc2Cl)CC1", "Cc1nnc(C2CCN(C(=O)c3cnn(C4CC4)c3)C2)s1", "O=C(c1cccs1)N1CCCC1c1noc(C2CCCCC2)n1", "O=C(c1csc(C2CC2)n1)N1CCN(c2ccccc2Cl)CC1", "CC(C)n1ccc(C(=O)N2CCC(c3ccccc3Cl)CC2)n1", "CCC(=O)N1CCN(C(=O)c2csc(C3CCCC3)n2)CC1", "O=C(c1csc(C2CC2)n1)N1CCC([NH+]2CCCCCC2)CC1", "Cc1ccc(Cl)cc1NC(=O)N1CCC([NH+]2CCCCC2)CC1", "CC(C)(C)C(=O)N1CCC(NC(=O)c2cccnc2Br)CC1", "Cc1noc(C[NH2+]C2CCN(c3ccc(Cl)cc3Cl)CC2)n1", "CC(C)(C(=O)NCc1ccc(F)cc1Br)[NH+]1CCOCC1"], "t_gen": 39.914, "t_surrogate": 0.0, "t_oracle": 39.914, "t_ddpp": 6.143, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 200, "cumulative_ddpp_steps": 400, "wall_sec": 378.644, "elapsed_sec": 46.057}
{"epoch": 8, "f_star": -0.1949349045753479, "n_oracle_calls": 1116, "epoch_fa_scores": [-1.286865234375, -1.0431982278823853, -0.5987757444381714, -0.42785733938217163, -1.0277316570281982, -1.4186463356018066, -1.165170669555664, -1.0361382961273193, -1.0675684213638306, -1.00193190574646, -1.4909296035766602, -0.9691488146781921, -0.9906885623931885, -1.0991363525390625, -0.86777263879776, -1.3085793256759644, -0.8145080208778381, -0.727300226688385, -0.9424270987510681, -1.2284241914749146, -1.0076677799224854, -1.074890375137329, -1.3603421449661255, -1.2546577453613281, -1.209362506866455, -0.1949349045753479, -0.9983278512954712, -1.270857334136963, -1.2079828977584839, -1.2786829471588135, -1.131880760192871, -0.8714318871498108, -1.0004172325134277, -0.9000440239906311, -0.8970583081245422, -0.8135918378829956, -0.9747012853622437, -0.8746414184570312, -1.209342122077942, -0.76289963722229, -1.3280932903289795, -0.847400963306427, -0.8372836709022522, -0.8440138697624207, -1.0309109687805176, -0.7873356342315674, -0.9232199192047119, -0.8946811556816101, -0.8132866024971008, -0.9409121870994568, -1.0634995698928833, -1.0481276512145996, -1.0932952165603638, -0.6079474687576294, -1.2271054983139038, -0.9440928101539612, -0.48876577615737915, -0.9783971309661865, -1.6679514646530151, -1.5053037405014038, -0.9211180210113525, -1.5153342485427856, -0.9819033741950989, -1.083330512046814, -0.44126811623573303, -1.5121372938156128, -1.7888381481170654, -0.8344185948371887, -0.8987610340118408, -0.9100423455238342, -0.8947902917861938, -0.7989797592163086, -0.6359868049621582, -0.9958704710006714, -1.0536658763885498, -0.9028463959693909, -1.701230764389038, -0.7975730299949646, -0.973695695400238, -0.8875057697296143, -0.9839510917663574, -1.2130054235458374, -0.7225970029830933, -1.0366134643554688, -1.0039629936218262, -0.8517681956291199, -0.9947440028190613, -1.1452913284301758, -0.3077199459075928, -0.6059728264808655, -0.82069993019104, -1.1632204055786133, -1.0319033861160278, -0.9186450242996216, -1.4302209615707397, -0.9683734774589539, -0.5057936906814575, -1.245153546333313, -1.052088737487793, -1.2446690797805786, -0.39406049251556396, -1.441514015197754, -0.727707028388977, -0.8402606844902039, -0.7100203037261963, -0.696353018283844, -1.2379857301712036, -0.8904751539230347, -0.38595831394195557, -0.9125805497169495, -0.8494595885276794, -0.9387774467468262, -0.9402656555175781, -1.1657131910324097, -0.8557193875312805, -1.0108801126480103, -1.2363214492797852, -0.46310514211654663, -0.44213125109672546, -0.499321848154068, -0.8577761054039001, -0.7247015833854675, -1.0678218603134155, -1.2377978563308716], "epoch_fa_smiles": ["O=C(NCc1cc2ccc(F)cc2o1)N1CCC(O)CC1", "CCc1ccc(C(=O)N2CCN(c3ccc(N)cc3)CC2)cc1", "CC1CN(C(=O)c2ccc(-c3nc4ccccc4n3C)cc2)CC(C)O1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "Cn1cc([C@H]2CCC[C@@H]2NC(=O)CC2CCCCC2)cn1", "CC[C@@H]1C[NH+](C)CC[C@H]1NC(=O)CCc1ccc(Br)cc1", "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCC(c2ccc(F)cc2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "O=C(c1ncccc1F)N1CCC[C@H](Oc2cccc(Cl)c2)C1", "Oc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NCc1cccc(F)c1)c1cc2ccc(Cl)cc2[nH]1", "C[NH+]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)C1CC(F)(F)C1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "COCCCC(=O)N1CCN(C(=O)c2ccc(Br)cc2)CC1", "Cc1cnc(NC(=O)N2CCC[C@H](c3nnc(C)s3)C2)o1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1cnc(N2CCN(C(=O)N[C@@H]3CC[C@H](C)C3)CC2)s1", "Cc1ccc([C@@H]2OCC[C@@H]2NC(=O)c2ccc(F)cc2)s1", "Cc1cc(C(=O)N2CCCC[C@H]2C(=O)N2CCCCC2)cs1", "C[C@@H](C1CCN(C(=O)C2CCCCC2)CC1)[NH+]1CCC(O)CC1", "Cn1cc(CC(=O)N[C@@H]2CC[NH+](C3CCCCC3)C2)cn1", "NC(=O)NC1CCN(C(=O)Cc2ccc(Cl)cc2)CC1", "Cn1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)cn1", "Cn1c(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccc(F)cc21", "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "CC1CCN(C(=O)Nc2ccc(N3CCOC3=O)cc2)CC1", "COc1ccc(C(=O)Nc2ccc3c(c2)CC(C)O3)cn1", "CC[C@@H]1CCCN(C(=O)NCc2cnc(C)s2)C1", "CC1(C)CCN(C(=O)Nc2ccccc2-c2nn[n-]n2)C1", "O=C(Nc1ccc(F)cc1Cl)N1CCC(c2ccccn2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(CC(F)(F)F)CC1", "Cc1cc(F)ccc1C(=O)N1CCC[C@H](Nc2ncccn2)C1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Br)CC2)cn1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "C[C@@H](C1CCCCC1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "[NH3+]C[C@H]1CCCN(C(=O)C2CCN(c3ccc(Cl)cc3)CC2)C1", "CCc1ccc(C(=O)NC2CCCC(C3CCCCC3)C2)cc1", "O=C(Nc1ncccc1F)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "CC(C)[C@H]1CN(C(=O)N2CCN(c3ccccc3)CC2)CCO1", "O=C(c1ccccc1)N1CCN(Cc2ccc(Cl)cc2Br)CC1", "Cn1cc(NC(=O)c2csc(-c3ccc(Br)cc3)n2)cn1", "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(F)cc1F", "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)co1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "C[C@H]1CCCCN1C(=O)N[C@H]1CCCC[C@H]1c1ccc(Br)cc1", "O=C(Nc1ccc(N2CCCC2)nc1)c1ccc2ncsc2c1", "Cc1cc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1N", "O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2F)CC1", "Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC3CCCCC3)CC2)s1", "CC(=O)N1CCN(C(=O)[C@@H]2CCN(C3CCCCC3)C2)CC1", "O=C(c1cc(-c2ccc(Cl)cc2)no1)N1CCOCC2(CCOCC2)C1", "CC(C)[C@H]1CN(C(=O)Nc2c(F)cccc2Cl)CC[NH+]1C", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1cccc(Cl)c1", "Cn1cc(NC(=O)C(=O)Nc2ccc(Cl)cc2Cl)cn1", "Cc1nnc(C(=O)NC2CCN(c3nnc(C)s3)CC2)s1", "O=C(c1ncccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "C[C@@H]1C[C@@H](NC(=O)NCC2CCCCC2)CCO1", "CCC(C)(C)C(=O)NC1CC[NH+](CC2CCCCC2)CC1", "Cc1ncn([C@@H](C)C(=O)NC(=O)c2ccc(Cl)cc2)n1", "CC(C)CNC(=O)c1ccc(N2CCOC(C)(C)C2)nc1", "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "Cc1ncsc1C(=O)N1CCC[C@H](Cc2ccc(Cl)cc2Cl)C1", "C[C@@H]1CCCN(C(=O)C(=O)NCc2cccc(O)c2)C1", "NC(=O)c1cccc(Cl)n1", "Cc1ccc([C@@H]2CCCN(C(=O)Nc3ncccc3Cl)C2)cc1", "CC[C@H](C)C(=O)N1CCC[C@H](C(=O)Nc2ccc(I)cc2)C1", "COc1ccc(C2CCN(C(=O)c3ccc(Cl)cn3)CC2)cc1", "Cc1ccc(CNC(=O)N2CCc3cc(F)ccc3C2)s1", "Cc1cc(F)ccc1-c1nc(CNc2ccc(Cl)cc2)no1", "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)nc2Cl)cc1", "Cn1nc(C(=O)NCc2ccc(O)nc2)c2ccccc21", "C[C@@H]1CCC[C@@H](NC(=O)N2CCC[C@H]2c2cnn(C)c2)C1", "O=C(Nc1ccc(F)cc1Cl)[C@@H]1CCCN(c2ccccc2)C1", "O=C(NC[C@H]1CC[C@H](O)CC1)NC1CC=CC1", "O=C(Nc1ncccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "CC1(C)CCN(C(=O)NCc2ccc(Br)c(Cl)c2)C1", "CC(C)[C@H](O)CNC(=O)c1csc(-c2ccc(Cl)cc2)n1", "Cn1ccc(C(=O)NC2CCN(c3cccc(Cl)c3)C2)n1", "Cn1cc(NC(=O)N2CC[C@H](c3ccc(F)cc3)C2)cn1", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ncccc2F)CC1", "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2Cl)CC1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC1CCCCC1O)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)[C@H]1CN(C(=O)Nc2ccc3c(c2)CCN3)CCO1", "Nc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "Cc1cc(C)c2cccc(C(=O)N3CCN(c4ccccc4)CC3)c2n1", "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1ccncc1)N1CCN(CCc2ccc(Cl)cc2)CC1", "CCc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)cc1", "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1", "CC(C)CC[NH+]1CCN(C(=O)NC[C@@H](O)C(C)(C)C)CC1", "Cc1cc(Cl)ccc1NC(=O)N1CCN(CC(C)C)CC1", "Cc1cnc2c(C(=O)N3CCC(N4CCC(C)CC4)CC3)cccc2c1", "CC1CCN(C(=O)C(=O)NCc2ccc(Cl)cc2)CC1", "CC(C)[C@@H]1CCCN(C(=O)N2CCN(c3ccccc3)CC2)C1", "O=C(NC1CCCCC1)C(=O)N1CCC(c2nccs2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "CCCCn1ccc(C(=O)N2CC[C@@](O)(c3ccccc3)C2)n1", "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nn1", "NC(=O)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "Cc1ccc(C(=O)NC2CCN(c3nnc(C)s3)CC2)s1", "Cc1nc(-c2ccc(NC(=O)c3snnc3C)cc2)cs1", "O=C(NCc1ccc(Cl)cn1)N1CCC2(CC[NH2+]CC2)C1", "Cc1ccc(NC(=O)c2csc(-c3ccc(Cl)s3)n2)cc1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(Br)cc2)CC1", "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "CC[NH+]1CCCC[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1", "Nc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "O=C(c1cnccc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C1NCCC[C@H]1NC(=O)N1CCC[C@@H](c2ccccc2)C1", "Cc1n[nH]cc1C(=O)N1CCC(Nc2ccc(Cl)cc2Cl)CC1", "Cc1cc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)c2ccccc2n1", "Cc1ccc2ccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)nc2c1", "O=C(Nc1cccnc1F)N1CCC[C@H](c2ccc(F)cc2)C1", "O=C(N[C@H]1CCCN(c2ncc3[nH]ncc3n2)C1)C1CCCC1", "CC1CCN(C2CC(NC(=O)c3ccc(F)nc3)C2)CC1", "O=C(Nc1ccc(N2CCC(O)CC2)cc1)c1ccccc1F"], "t_gen": 41.064, "t_surrogate": 0.0, "t_oracle": 41.064, "t_ddpp": 4.428, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 225, "cumulative_ddpp_steps": 450, "wall_sec": 424.137, "elapsed_sec": 45.492}
{"epoch": 9, "f_star": -0.1949349045753479, "n_oracle_calls": 1240, "epoch_fa_scores": [-1.5672054290771484, -1.4514633417129517, -0.8281532526016235, -0.9597752094268799, -1.4313466548919678, -1.1598635911941528, -0.9757264256477356, -1.3441708087921143, -0.6800382733345032, -1.1679521799087524, -0.794749915599823, -0.9683288335800171, -0.9027005434036255, -1.0455379486083984, -1.6313890218734741, -0.9811098575592041, -0.7459748983383179, -1.4402397871017456, -0.8490588665008545, -0.996411919593811, -0.9303756356239319, -1.0179907083511353, -0.9270625114440918, -0.8883623480796814, -0.7652177810668945, -0.794326901435852, -0.9791317582130432, -0.8375441431999207, -1.0908926725387573, -1.6964534521102905, -0.9609622955322266, -1.3884669542312622, -0.37036576867103577, -0.7575739026069641, -1.0016430616378784, -1.174521803855896, -0.9417374134063721, -1.3594348430633545, -0.9162589907646179, -1.5958415269851685, -1.2570443153381348, -0.9522855877876282, -0.8011839985847473, -0.9361270070075989, -0.9143069386482239, -1.1169648170471191, -0.9496882557868958, -0.7868419289588928, -1.4030741453170776, -1.050736665725708, -0.38959449529647827, -1.1482070684432983, -0.7853090763092041, -1.2743180990219116, -1.5017586946487427, -0.7962721586227417, -1.0391836166381836, -1.0757979154586792, -0.6547445058822632, -1.5291775465011597, -1.1855626106262207, -0.7156707048416138, -1.2159981727600098, -0.7511706352233887, -0.8669189810752869, -1.3927085399627686, -1.133144497871399, -1.4279145002365112, -1.200386881828308, -0.7798592448234558, -0.8598498106002808, -1.1009156703948975, -1.4731048345565796, -1.0336910486221313, -1.1521955728530884, -0.6853258013725281, -1.0324968099594116, -0.8302584290504456, -0.9479002952575684, -0.956127941608429, -1.1520013809204102, -1.0391210317611694, -1.167934775352478, -0.8368641138076782, -1.0474542379379272, -0.798579752445221, -0.9904707670211792, -0.8789706826210022, -0.4426828622817993, -0.921690821647644, -0.9982161521911621, -1.1171475648880005, -1.563507318496704, -1.0536532402038574, -1.1752625703811646, -1.1691389083862305, -1.1963914632797241, -0.9532119035720825, -1.030686616897583, -1.0397491455078125, -0.9543645977973938, -1.022175669670105, -0.8894162774085999, -0.6746635437011719, -0.9568262100219727, -1.3918853998184204, -0.6925367116928101, -0.9501745104789734, -1.0718152523040771, -1.0211399793624878, -0.9897225499153137, -0.9138959050178528, -0.9387025833129883, -1.1462990045547485, -1.055584192276001, -1.1212987899780273, -0.5361348390579224, -0.8741587400436401, -0.7725738286972046, -0.8609887957572937, -0.931338369846344, -1.031549096107483, -0.8672060370445251, -1.092419147491455], "epoch_fa_smiles": ["O=C(Cc1ccccc1)NC[C@H](O)Cc1ccc(F)cc1", "C[C@@H]1CN(C(=O)Nc2ccc(C(=O)[O-])cc2)C[C@@H](C)O1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(I)cc2)CC1", "[NH3+][C@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "CC(C)(CCNC(=O)c1cccc(Cl)c1)c1ccccc1", "Nc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "O=C(NCc1ccc(Cl)cc1Cl)N1CCC2(CCCC2)C1", "Oc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1", "Cc1nnc(N2CCC(NC(=O)c3ccc(Cl)s3)CC2)s1", "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "Cc1nc2ccc(C(=O)NCc3cccc(Cl)c3)cc2s1", "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(F)cn1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1", "CC(=O)NCc1cccnc1Nc1ccccc1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(O)cc1O", "Cc1occc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1cccc(C[C@@H]2CCCN(C(=O)C(N)=O)C2)c1", "O=C(c1ccncc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1", "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(c1ccn(Cc2ccccc2)n1)N1CCc2nccn2C1", "Nc1ccccc1NC(=O)C1CCN(c2cccc(Cl)c2)CC1", "C[C@H]1CN(C(=O)Nc2ccncc2Cl)CC[NH+]1C1CCOCC1", "Cc1cc(NCc2ccc(Br)cc2)nn1-c1ccccc1Cl", "Cc1nnc(NC(=O)c2cn(C)nc2-c2ccccc2)s1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "C[NH+]1CCC[C@@H](CNC(=O)c2cc3ccc(Cl)cc3s2)C1", "O=C(N[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1)N1CC[C@H](O)C1", "O=C1CCCN1c1ccc(Cl)cc1", "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3Cl)C2)cn1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Cl)c2)cc1", "Cc1nc(C2CC2)nc(NC(=O)c2ccc(Cl)cc2)c1Cl", "Cc1nnc(N2CCC(NC(=O)c3ccn(C)n3)CC2)s1", "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)cn1", "O=C(Cc1nccs1)N[C@H]1CCN(c2ccc(F)cc2)C1", "Fc1ccc(CNc2ccc(N3CCOCC3)nn2)cc1Cl", "C[C@@H](NC(=O)[C@@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1", "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2F)CC1", "Cc1ccc(NC(=O)NC[C@@H]2CCC[C@H]2O)cn1", "Cc1nc(CC(=O)N[C@H]2CCN(c3ccccc3)C2)cs1", "C[NH+]1CCC[C@@H](NC(=O)N2CCC[C@@H](c3ccccc3F)C2)C1", "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)nn2)CC1", "CC[C@H](SC)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1", "Cc1nc2ccc(CNC(=O)c3ccc(Cl)nc3)cc2o1", "C[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccccc2)CC1", "Cc1ccc([C@@H]2CCC[C@H]2NC(=O)c2ccc(F)cn2)s1", "Cc1ncc(-c2nn(C)cc2NC(=O)C2CCCCC2)s1", "Nc1cccc(NC(=O)Nc2ccc3c(c2)OCCO3)c1", "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(C)n1", "C[NH+]1CCC[C@H]1CNC(=O)c1cc2cc(Cl)cc(Cl)c2s1", "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "C[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl", "C[C@H]1CN(Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "C[NH+]1CCC2(CCCCC2)[C@@H](NC(=O)NC2CCOCC2)C1", "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cn1", "O=C(N[C@@H]1CCC[NH+](C2CCCC2)C1)c1ccc2nncn2c1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(F)cc1", "Cc1nc2c(s1)CCN(C(=O)NCc1cccc(Cl)c1)C2", "O=C(Cc1ccc(Br)cc1F)NC[C@H]1CCCO1", "O=C(N[C@@H]1CC=CCC1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(N[C@H]1CCCN(c2ccccc2Cl)C1)c1ccc(Cl)cn1", "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C(NCc1ccc(Cl)cc1)c1csc2ccc(Cl)cc12", "Cc1[nH+]cc(C(=O)NC2CCC(N3CCCC3=O)CC2)n1C", "C[NH+]1CCC[C@H](NC(=O)Nc2ccc3c(c2)CCCC3)C1", "C[NH+]1CCC[C@@H](CNC(=O)c2c[nH]c3ccc(O)cc23)C1", "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "Nc1nnc(-c2ccccc2)c(NCc2ccc(Cl)cc2)n1", "O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccc2Cl)CC1", "Cc1cccc(NC(=O)N2CCC(c3ccccc3)CC2)c1O", "CC(C)[NH+]1CCC(NC(=O)CCc2ccc(O)cc2)CC1", "Cc1nnc(CC(=O)N[C@@H]2CCC[C@@H]2c2ccccc2)s1", "Cc1nc(-c2ccc(NC(=O)N3CCC(C)C3)cc2)no1", "Cc1ccc(CNC(=O)N2CCc3nc(C)sc3C2)cn1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "C[C@@H]1CCCC[C@H]1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "Cc1nc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)co1", "CC(C)(C)C(=O)N1CCC(NCc2ccc(F)cc2)CC1", "O=C(NCc1ccc(Cl)cc1)c1cn2cc(Br)ccc2[nH+]1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "Cn1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)n1", "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)c(C)n1", "O=C(NC1CCOCC1)N1CCC(c2ccc(Cl)cc2Cl)CC1", "Cc1cnc(-c2ccc(NC(=O)c3ccn(C)n3)cc2)s1", "Cn1cc(-n2cc(C(=O)Nc3ccc(Cl)cc3)nn2)cn1", "Cc1ccc2nccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2c1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(F)cn1", "C[C@@H]1CC[NH+](C[C@H]2CCCN2C(=O)c2ccc(F)cc2)C1", "CC(C)CC(=O)N[C@H]1CC(=O)N(Cc2ccccc2)C1", "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "O=C(C[NH+]1CCC[C@@H](c2ccccc2)C1)Nc1ccccc1Br", "Cc1nc(CC(=O)N[C@@H]2CCC[C@@H]2c2ccccc2)cs1", "COc1ccccc1C(=O)Nc1ccc2c(c1)CN(C)C2", "Cc1ccc(NC(=O)N2CCCC[C@@H]2c2ccccc2)c(Cl)c1", "Cc1cc(Cl)ccc1NC(=O)c1cccc(-c2ccccc2)c1", "Cn1cc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C(c1cccnc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1ccccc1C(=O)N1CCN(Cc2cccc(Cl)c2)CC1", "Cc1ccc(C(=O)Nc2nnc(-c3cc(C)no3)s2)cc1", "Cc1nc(C(=O)N[C@@H]2CCCN(c3csc(C)n3)C2)cs1", "Cc1nc(C)c(-c2ccccc2)c(NCC2CCCCC2)n1", "Cc1nn(C)nc1CNC(=O)Nc1ccccc1", "Cc1noc(C2CCCN(C(=O)Nc3nnc(C)s3)C2)n1", "O=C(Nc1ccc(Cl)cn1)c1ccc(N2CCNC2=O)cc1", "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "Cn1cc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C(NCC(=O)N1CCc2ccccc21)c1cccc(Br)c1", "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)cs1", "O=C(c1ccc(Br)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "Cc1ccc(CNC(=O)C[C@H](C)c2ccc(Br)cc2)cn1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "O=C(NCc1ccc(Cl)cn1)c1ccc2c(c1)OCCO2", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)nc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "C[NH+]1CCC(NC(=O)[C@@H]2CCCCN2c2ncccc2Cl)CC1", "C[NH+]1CCC[C@H](C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2Cl)C1", "C[NH+]1CCC[C@@H](C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)C1", "O=C([C@@H]1CCCC[C@@H]1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(Cl)cc1F", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1"], "t_gen": 40.946, "t_surrogate": 0.0, "t_oracle": 40.946, "t_ddpp": 4.83, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 250, "cumulative_ddpp_steps": 500, "wall_sec": 469.913, "elapsed_sec": 45.776}
{"epoch": 10, "f_star": -0.1412981003522873, "n_oracle_calls": 1364, "epoch_fa_scores": [-0.956192135810852, -1.582834243774414, -0.9196295142173767, -1.2828510999679565, -0.2878299057483673, -1.6316890716552734, -1.1670125722885132, -1.048447608947754, -1.498260498046875, -1.1292798519134521, -1.2951509952545166, -0.5965874791145325, -0.9736958146095276, -0.32849374413490295, -1.2102996110916138, -0.8439581394195557, -1.1496065855026245, -1.0091137886047363, -0.996302604675293, -0.9939740896224976, -1.1809359788894653, -0.9748216867446899, -1.0153478384017944, -1.2438124418258667, -0.8222978711128235, -1.3945207595825195, -1.2584142684936523, -1.2364070415496826, -1.3646893501281738, -1.322793960571289, -1.2134748697280884, -0.799367368221283, -0.4634602963924408, -1.2021849155426025, -0.8103690147399902, -0.3433336317539215, -1.4139306545257568, -0.934823215007782, -1.1079667806625366, -0.655413031578064, -1.201360821723938, -1.3516536951065063, -1.0978049039840698, -0.5441147685050964, -1.1103936433792114, -0.9659375548362732, -0.34217748045921326, -0.1412981003522873, -1.1168181896209717, -0.21554645895957947, -1.0759392976760864, -0.8517725467681885, -0.5604375004768372, -0.9236941933631897, -1.9757789373397827, -1.3283687829971313, -0.36579006910324097, -1.2146462202072144, -1.0621472597122192, -0.41383761167526245, -1.0752301216125488, -0.5292394757270813, -0.8888852000236511, -0.9703365564346313, -0.2686953544616699, -0.3548673689365387, -1.70465886592865, -0.8206928968429565, -0.6863111257553101, -0.4237583875656128, -0.8706889152526855, -1.0276283025741577, -1.108715534210205, -0.3560258746147156, -0.8059598207473755, -1.1404341459274292, -1.0188515186309814, -0.4585753083229065, -0.8843801617622375, -0.8978418111801147, -0.6390865445137024, -1.049743413925171, -1.6876318454742432, -1.3458505868911743, -0.6606801748275757, -1.4389044046401978, -1.214651107788086, -1.0650856494903564, -1.1117863655090332, -1.0666202306747437, -1.426287055015564, -0.35898396372795105, -0.9954907894134521, -0.4534395933151245, -0.8841680288314819, -0.8877904415130615, -0.9213560819625854, -0.2777371108531952, -0.6281543970108032, -0.8558204770088196, -0.9371262788772583, -0.4162934124469757, -0.7490233182907104, -0.408330500125885, -0.8937225937843323, -0.3940691351890564, -0.4024985134601593, -0.8057962656021118, -0.9636762738227844, -0.8218148350715637, -0.9451729655265808, -0.804118812084198, -1.205841064453125, -0.9197068214416504, -1.0383540391921997, -1.3236299753189087, -1.0184719562530518, -0.8715094923973083, -0.8629207611083984, -0.528333306312561, -1.0444636344909668, -0.8517500758171082, -1.1045705080032349, -1.1067736148834229], "epoch_fa_smiles": ["Cc1cc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)n[nH]1", "COC1(CNC(=O)c2ccc(Cl)s2)CCOCC1", "[NH3+][C@@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "CC1(C)CN(C(=O)Nc2ccc(C(N)=O)cc2)CCN1", "O=C(c1cc(Br)nc2ccccc12)N1CCN(c2cccc(Cl)c2)CC1", "O=C(c1ccc(Cl)cc1)N1CCNCC1", "O=C(N[C@H]1C[C@H]1C1CCOCC1)N1CCCC[C@H]1c1ncc[nH]1", "CC(C)[C@@H](C)C(=O)N1CCC(NC(=O)c2ccccn2)CC1", "CC1(C)C[C@@H](NC(=O)CCOc2ccc(Br)cc2)CCO1", "O=C(N[C@@H]1CCN(c2cccc(F)c2)C1=O)C1CCOCC1", "O=C(N[C@H]1CCCCOC1)N1CCN(c2cccc(Cl)c2)CC1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "Cc1ccc2ncc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc2c1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "O=C(c1ccccc1F)N1CCN(CC(O)=NNc2ccc(Br)cc2)CC1", "CC1(C)CCCC[C@H]1NC(=O)c1ccc(N2CCOCC2)nc1", "Cc1cc(N2CCCCC2)ccc1NC(=O)N1CCC(C)CC1", "O=C(Nc1ccccc1)N1CCN(c2ccc(F)cc2F)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "C[NH+]1CCC(NC(=O)N2CCO[C@H](c3ccc(Cl)cc3)C2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "COc1ccc(N2CCN(C(=O)c3ccc(Br)nc3)CC2)cc1", "O=C(c1ccc(Br)cc1)N1CCN(CCc2ccccc2)CC1", "CC1=CCCC(C(=O)N(C)N2CCC(c3nn[n-]n3)CC2)C1", "CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC", "CC1(C)CN(C(=O)Nc2ccc(N3CCCCC3)nc2)C1", "Cc1nc([C@H]2CCC[NH+]2CC2(C(=O)[O-])CCCCC2)no1", "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(F)cc1O)N1CCN(c2ccccc2)CC1", "O=C(Nc1ccc(F)cc1F)N1CCN(C2CCCCC2)CC1", "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2Br)CC1", "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cn2)CC1", "O=C(c1ccc([O-])cc1)N1CCN(C(=O)c2ccco2)CC1", "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "O=C1CN(c2cccnc2NC(=O)C2CCCCC2)CCN1", "O=C(Nc1ncc(Br)cc1Cl)C1CCN(c2ccccc2)CC1", "C[C@H]1CCCCN(C(=O)Nc2cccnc2N2CCOCC2)C1", "C[C@@H]1COCCN(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)C1", "Cc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "Cc1cc(N)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccns2)CC1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(F)cc1)N1CCN(c2cc(Cl)cc(Cl)c2Cl)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)N2CCCC2)CC1", "O=C(c1ccc(F)cc1)N1CCN(c2c(F)cc(Cl)cc2Cl)CC1", "NS(=O)(=O)c1cccc(N2CCN(C(=O)N3CCCCC3)CC2)c1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)s3)CC2)cc1", "COC[C@@H]1CCCN(C=O)C1", "O=C(CCc1ccccc1)N1CCC(C(=O)N2CCCCC2)CC1", "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cn2)CC1", "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)cc1", "Nc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccsc3Cl)CC2)cc1", "COc1ccnc(N2CCN(C(=O)c3cccc(C)c3)CC2)n1", "O=C(c1c(F)cc(F)c(F)c1F)N1CCN(c2ccccc2)CC1", "O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(C(=O)N2CCNCC2)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "N[C@@H](C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1)C(F)(F)F", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1cc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)cs1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "O=C(c1c(F)ccc(F)c1F)N1CCN(c2ccc(F)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "COc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1", "[NH3+]c1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "CN1CCCC(C(=O)N2CCN(Cc3ccccc3Cl)CC2)C1", "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nn1", "CC1=N[C@H](C(F)(F)F)[C@@H](C(=O)N2CCC[C@@H](C3CCCC3)C2)C1", "Cc1ccc(O)c(NC(=O)N2CCCCC2C2CCCCC2)c1", "C=CCCCCCCCCCCCCCCCCCCCCCCC", "CCCCCCCCCCCCCCCCCCCCC=C(O)OC(=O)CCCCCCCCCCCCCCCCCCC", "CC1CCC(C(=O)N2CCCC3(CCNCC3)C2)C(C(F)(F)F)C1", "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC", "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)OCCO2", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)cc1", "C[NH+]1CC[C@@H](NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)C1", "NS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CCCCC3)cc2)C1", "COC(=O)CN1CCN(C(=O)c2cccc(F)c2)CC1", "O=C(c1cc(F)c(Cl)cc1O)N1CCN(c2ccc(Cl)cc2)CC1", "COc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "Cc1nsc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)n1", "COc1ccnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1ccc(F)c(Cl)c1F)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1cc(O)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1", "Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cn1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1cccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc12", "Cc1n[nH]nc1C(=O)N1CCN(CCc2ccc(Cl)cc2)CC1", "Cc1cc(N2CCN(C(=O)c3ccc(F)c(F)c3)CC2)ccc1Cl", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "CCN1CCN(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "O=C(c1ccc(Cl)cc1I)N1CCN(Cc2ccccc2)CC1", "O=C(c1ccc(Cl)cc1Br)N1CCN(Cc2ccccc2)CC1", "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)[C@@H]1CC[NH+]2CCCC[C@@H]12", "CC(C)(C)NC(=O)N1CCN(C2CCOCC2)C(=O)C1", "CC[NH+]1CCN(C(=O)N[C@@H]2CCC[C@@H]([C@@H]3CCC[NH+]3C)C2)CC1", "C[C@H]1CCC[C@H](C(=O)N2CCN(Cc3ccccc3Cl)CC2)C1", "Nc1cccnc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)nc1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(N)cc2)CC1"], "t_gen": 41.061, "t_surrogate": 0.0, "t_oracle": 41.061, "t_ddpp": 4.58, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 275, "cumulative_ddpp_steps": 550, "wall_sec": 515.556, "elapsed_sec": 45.642}
{"epoch": 11, "f_star": -0.015445293858647346, "n_oracle_calls": 1488, "epoch_fa_scores": [-1.5342049598693848, -1.09328031539917, -0.8085277676582336, -1.5771273374557495, -0.9873414635658264, -0.8279008865356445, -1.096260666847229, -0.8771874904632568, -0.8563168048858643, -1.4138776063919067, -0.9204972386360168, -0.7615322470664978, -1.1278700828552246, -1.091916799545288, -1.0070104598999023, -0.9142537117004395, -0.836272120475769, -0.867785632610321, -0.9652454257011414, -1.289265513420105, -0.9945278167724609, -1.1508415937423706, -0.906997799873352, -0.867292582988739, -0.8136397004127502, -1.2527507543563843, -0.5382046699523926, -1.0220401287078857, -1.2453651428222656, -0.8680573105812073, -0.8651241064071655, -1.326582670211792, -1.302777886390686, -1.2358534336090088, -0.7180685997009277, -1.0156725645065308, -1.3347100019454956, -1.4184068441390991, -0.9607394933700562, -0.566573977470398, -1.2455638647079468, -1.2272001504898071, -0.8606610894203186, -1.013273000717163, -0.7002044320106506, -1.1325327157974243, -0.8641402721405029, -0.9722878336906433, -0.7444354891777039, -0.40831711888313293, -0.7386258840560913, -0.6276423931121826, -0.7112691402435303, -1.5493521690368652, -1.17210853099823, -0.8964585661888123, -0.9856245517730713, -0.964322030544281, -1.441981554031372, -1.519837737083435, -1.3104077577590942, -1.2296013832092285, -0.45677316188812256, -1.1845898628234863, -1.7030713558197021, -0.9816230535507202, -1.0602588653564453, -0.015445293858647346, -0.24074028432369232, -0.5929211974143982, -0.9265518188476562, -0.5143669247627258, -1.248947024345398, -0.9656541347503662, -0.745771586894989, -0.9551758170127869, -0.8601382970809937, -0.8653523921966553, -0.9484130144119263, -0.9527187347412109, -0.7003259658813477, -1.0546635389328003, -1.0331873893737793, -0.7224045395851135, -0.6196674108505249, -0.9121559262275696, -0.4596294164657593, -0.8828357458114624, -1.6043447256088257, -1.584061622619629, -1.5361666679382324, -0.9364000558853149, -0.569256603717804, -0.9901218414306641, -0.9780097007751465, -0.17755955457687378, -1.028102159500122, -0.8087336421012878, -0.8708800673484802, -0.5604353547096252, -0.8305094242095947, -0.3153229057788849, -1.5060547590255737, -0.9476990103721619, -0.9982445240020752, -1.1537009477615356, -1.154340147972107, -1.0408070087432861, -1.064436912536621, -0.8616203665733337, -0.8578161001205444, -0.831453800201416, -0.940914511680603, -0.12731513381004333, -0.9358148574829102, -0.5338600873947144, -0.8738958239555359, -0.8186693787574768, -0.6412391662597656, -1.0106823444366455, -1.5713982582092285, -0.8495510816574097, -0.740911066532135, -0.9054136276245117], "epoch_fa_smiles": ["O=C(Cc1ccc(Cl)cc1)NCC(=O)c1ccccc1", "O=C(c1cc2ccccc2s1)N1CC[NH+](C[C@H]2CCCO2)CC1", "Cc1nc(NC2CC2)cc(N2CCC[C@@H]2c2ccccc2)n1", "N=C(O)CN1CCC(NC(=O)CN2CCCCC2)CC1", "Cc1cc(NC(=O)N2CCN(c3ccccc3)CC2)ccc1Cl", "Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "CC(C)(O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "O=S(=O)(NC[C@H](O)Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1", "Cc1cccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)n1", "CC(C)Oc1ccc(C(=O)N2CC[C@@]3(CC[NH2+]C3)C2)cn1", "O=C(CSc1ccc(Cl)cc1)Nc1nc2ccccc2s1", "Cc1ncc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "C[C@H]1CN(c2ccc(NCc3ccc(F)cc3)nn2)CCO1", "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)cn1", "Cc1cc(Cl)ccc1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)nn1", "Cc1ccccc1NC(=O)N1CCN(c2ccc(Br)cn2)CC1", "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "CC[C@H](O)CNC(=O)N1CCC(c2ccc(F)cc2)CC1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(O)cn2)CC1", "CC(C)(C)C(=O)N1CCN(C(=O)CCc2ccc(O)cc2)CC1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)nc1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(Nc1ccc(F)nn1)C1CC(c2ccc(Cl)cc2)C1", "O=C(COc1ccc(Cl)cc1)Nc1ccc2[nH]ncc2c1", "CC(C)c1nc2ccccc2nc1C(=O)N[C@H]1CCCC[C@@H]1C", "COc1ccc(CSc2nnc(C(C)C)n2C)cc1", "Cc1ccc(CNC2CCC(C(C)(C)C)CC2)cc1C", "CN(C)C(=O)N1CCCN(Cc2ccc(Cl)c(Cl)c2)CC1", "Clc1ccc(C2CCCCC2NCC2CCOCC2)cc1Cl", "O=C(N[C@@H]1CC12CCC2)N1CC[NH+](C2CCCCC2)CC1", "CC(C)(O)CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "CC1CCN(C(=O)C(=O)NCc2cccc(Cl)c2)CC1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Br)cn2)CC1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(SCC(=O)N2CCN(C(=O)[O-])CC2)cc1", "CCCC(=O)N1CCN(C(=O)Cc2ccc(OC)cc2)CC1", "O=C(CSc1nc2ccccc2s1)Nc1cccc(Cl)c1", "N#Cn1c(NC(=O)Cc2ccc(Br)cc2)nc2ccccc2c1=O", "C[C@@H]1CCCN(C(=O)C(=O)NCc2cccc(Cl)c2)C1", "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2)C1", "Cc1cccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)n1", "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "CC(C)c1nccnc1C(=O)N1CCCN(c2nccs2)CC1", "CC(C)OC1CC(NC(=O)c2nccnc2Cl)C1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "CC(C)N1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "CC(C)c1cc(C(=O)N2CC[C@@H](C3CCCCC3)C2)c2ccccc2n1", "CN(C)C(=O)c1ccc2c(c1)CC[NH+](Cc1ccccc1Cl)C2", "CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)n(C)n1", "CC(C)c1ccc(NC(=O)C(=O)N2CCSC[C@@H]2C)cc1F", "CC(C)Oc1ccc(C(=O)N2CCOC3(CCC3)C2)cc1", "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCCC3)CC2)cn1", "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Cl)nn1", "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2O)CC1", "Nc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "O=C(CC1CCN(Cc2ccc(Cl)cc2)CC1)N1CCOCC1", "C[C@@H](CC(=O)NCC1CCCCC1)CC(=O)N1CCCCC1", "O=C(Nc1ccc(Cl)cc1)Nc1ccc2c(c1)OCCO2", "O=C(NCC[NH+]1CCC2(CCCC2)C1)c1ccc(Br)cn1", "CC(C)[NH+]1CCN(C(=O)N(C)c2ccc(Br)nn2)C[C@@H]1C", "CC(C)N1CCN(CC(=O)N2CCOC3(CCCN(C)C3)C2)CC1", "C[C@@H]1CCCC[C@@H]1C(=O)N1CCCC1", "C[C@H](Oc1ccccc1F)C(=O)N1CCN(c2nccs2)CC1", "Cc1nn(C(C)C)cc1C(=O)NC1CC2(CCOCC2)C1", "Cc1nn(C(C)C)cc1C(=O)Nc1cc(Cl)c(Cl)cc1Cl", "Cc1nc(NC(=O)c2ccc(Cl)nc2Cl)cc(C(C)C)n1", "CC(C)c1n[nH]cc1C(=O)N1CCN(c2ccccc2Cl)CC1", "Cc1cc(NC(=O)c2cc(N)ccc2O)ccc1C(C)C", "CC(C)Sc1nnc(-c2nnc(-c3ccc(N)cc3)n2C)o1", "CC(C)SCC(=O)N1CCCN(c2ccc(F)cc2)CC1", "CC(C)N1CCCN(C(=O)c2ccc(-n3cncn3)cc2)CC1", "CC(C)c1cc(NC(=O)c2ccc3c(c2)CCN3)n(C)n1", "Cc1cc(OCC(=O)N2CCN(C(C)C)CC2)ccc1Cl", "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)nn2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "CC(C)c1cc(NC(=O)N2CCCC3(CCC3)C2)n(C)n1", "CC(C)c1cc(NC(=O)N2CCC3(CCCCCC3)C2)n(C)n1", "C[NH+]1CCCC[C@H]1C(=O)N1CCN(C(=O)c2ccccc2Cl)CC1", "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2Cl)CC1", "CC(C)N1CCCN(C(=O)c2ccn(-c3ccccc3)n2)CC1", "CC(C)n1nncc1C(=O)N1CCCN(c2ncccn2)CC1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)nn2)CC1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)nc2)CC1", "CC(C)c1ccc2ccc(C(=O)N3CCC(C4CCCC4)CC3)nc2c1", "CC(C)c1ccc(NC(=O)N2CCCC[C@@H]([NH3+])C2)cc1Cl", "CC(C)NCc1ccc(CN2CCCC2=O)cc1", "CC(C)OC1CC(NC(=O)N2CCCC[C@@H]2C)C1", "CC(=O)N1CCN(C(=O)COc2ccc(C)cc2)CC1", "O=C(CC1CCCC1)Nc1nnc(-c2ccc(F)cc2)s1", "CC(C)(C)C(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2Cl)CC1", "CC(C)CC(=O)N1CCN(C(=O)Cc2cccc3ccccc23)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "CC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "CC(C)CC(=O)N1CCN(Cc2nc(C(C)C)no2)CC1", "Cc1cc(CC(=O)N2CCN(C(=O)CC(C)C)CC2)ccc1Cl", "Cc1ccccc1NC(=O)N1CCN(c2ccc(Br)cn2)CC1", "CC(C)(C)C(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2Br)CC1", "CCC(C)(C)C(=O)N1CCN(C(=O)Cc2ccc(Cl)nc2)CC1", "O=C(Cc1ccccc1Cl)N1CCN(c2nc3ccc(F)cc3s2)CC1", "O=C(Cc1ccccc1)N1CCN(C(=O)c2cccs2)CC1", "CCC(C)(C)C(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1", "Cc1cc(Cl)ccc1CN1CCN(C(=O)N2CCOCC2)CC1", "c1ccc(-c2nc(CN3CCC(N4CCOCC4)CC3)cs2)cc1", "O=C(Cc1ccncc1Cl)N1CCN(Cc2ccccc2)CC1", "COc1cc(F)ccc1N1CCN(C(=O)C2CCCCC2)CC1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "O=C(NC1CCN(C2CCOCC2)CC1)c1ccc(F)cc1Cl", "O=C(c1ccc(Cl)cc1Cl)N1CCC(C[NH+]2CCOCC2)CC1", "O=C(C1CCCCC1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "Cc1nc(C)c(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)s1", "Cc1ccc(C(=O)N2CCC(CN3CCCC3=O)CC2)nn1", "Cc1nc(C(=O)N2CCN(C(=O)c3ccns3)CC2)c(C)s1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cn2)CC1", "O=C(c1ccc(Cl)nn1)N1CCN(Cc2ccccc2Cl)CC1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "CC(C)(O)CC(=O)N[C@@H]1CCC[NH+](CC2CCCCC2)C1", "O=C(C1CCCCC1)N1CC[NH+](Cc2ccc(F)cc2Cl)CC1", "CC[C@@H]1C[NH+](C)CC[C@@H]1NC(=O)Cc1ccc(Br)cc1Cl", "Cc1cc(CNC(=O)c2ccn3ncnc3c2)ccc1Br"], "t_gen": 42.445, "t_surrogate": 0.0, "t_oracle": 42.445, "t_ddpp": 4.998, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 300, "cumulative_ddpp_steps": 600, "wall_sec": 563.0, "elapsed_sec": 47.443}
{"epoch": 12, "f_star": -0.015445293858647346, "n_oracle_calls": 1612, "epoch_fa_scores": [-0.7065869569778442, -0.7198889851570129, -1.0209102630615234, -0.9451548457145691, -1.1539955139160156, -0.4319932460784912, -0.773709237575531, -1.1959774494171143, -0.5949007868766785, -0.6952854990959167, -0.806644082069397, -0.7810389399528503, -0.9154632687568665, -1.0378036499023438, -1.1945711374282837, -0.8766021728515625, -0.5356690883636475, -0.8245460391044617, -0.9577867388725281, -0.8174382448196411, -0.7094172239303589, -0.8618581295013428, -0.7484065294265747, -1.2440780401229858, -1.1252686977386475, -0.6886468529701233, -0.98356693983078, -0.9940141439437866, -1.0159598588943481, -0.9151806831359863, -0.9098193645477295, -0.8875538110733032, -0.5797916054725647, -0.7187191843986511, -0.8900201916694641, -0.7836419343948364, -0.5834521055221558, -1.3326964378356934, -0.713602602481842, -0.6689921021461487, -1.232861876487732, -0.9106136560440063, -0.7630051374435425, -0.6502799987792969, -0.8350086212158203, -0.9938610792160034, -0.5626088380813599, -1.0125077962875366, -0.7631531953811646, -0.8216560482978821, -0.7595733404159546, -1.2127553224563599, -1.5217690467834473, -0.9201125502586365, -1.1289488077163696, -1.2819974422454834, -1.1012063026428223, -0.8826590776443481, -0.6288050413131714, -1.039860725402832, -1.0747618675231934, -1.359767198562622, -1.1547218561172485, -0.8981146812438965, -0.4767928421497345, -1.5726426839828491, -1.00187349319458, -0.9348608255386353, -1.1252074241638184, -0.9402502179145813, -1.2144356966018677, -1.5530112981796265, -0.687931478023529, -0.9459859132766724, -1.3309478759765625, -0.8856671452522278, -1.0073916912078857, -0.9984869956970215, -0.9302068948745728, -1.0145344734191895, -0.9667291045188904, -0.9948549270629883, -0.7553632855415344, -0.7999664545059204, -0.7373207807540894, -1.096119999885559, -0.8133103847503662, -1.0724586248397827, -0.7534196972846985, -1.1985599994659424, -1.4430667161941528, -1.0069198608398438, -0.6305018663406372, -0.8162192106246948, -1.2519731521606445, -0.5779637694358826, -1.585692286491394, -1.439881443977356, -0.8891270756721497, -0.22342002391815186, -0.7707089185714722, -1.529698371887207, -0.9571192860603333, -0.4967561960220337, -1.0111163854599, -0.8129790425300598, -1.0475172996520996, -1.084533929824829, -1.3570841550827026, -0.9456618428230286, -0.8008848428726196, -0.6749598979949951, -1.0200421810150146, -0.7765083312988281, -0.6445202231407166, -0.7277845144271851, -0.8498666286468506, -0.7638886570930481, -0.7222661375999451, -0.7967740893363953, -1.0280094146728516, -1.1009222269058228, -1.2215145826339722, -1.1219886541366577], "epoch_fa_smiles": ["O=C(N[C@@H]1CCN(c2ccc(Br)cn2)C1)c1ccc(Cl)s1", "O=C(N[C@H]1CCCC[C@H]1c1ccccc1Cl)c1ccc(F)cn1", "C[C@@H](O)[C@H]1CCCN(C(=O)c2ccc(-c3ccncc3)nc2)C1", "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)n1", "O=C(NC[C@@H]1CCCSC1)Nc1ccc(Cl)nn1", "Cc1ccc(C(=O)N2CCN(c3nc(C)nc4ccccc34)CC2)cc1", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1cc(Cl)ccc1O)N1CCN(Cc2ccccc2)CC1", "CC(C)(C)c1cnc(NC(=O)c2cnc3nncn3c2)s1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)nn2)CC1", "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccn2)CC1", "O=C(N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1)c1cn[nH]n1", "Cc1ccc(N2CCCCC2)cc1C(=O)Nc1ccc(Cl)nc1", "Cc1nc(NC(=O)c2ccccc2)ccc1N1CCCC1=O", "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "Cn1nc(C(=O)NCc2ccc(Br)cc2)c2ccccc21", "O=C(NC1CCN(c2ncc(Cl)cn2)CC1)c1cccnc1Cl", "O=C(NC1CCOCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Nc2cccc(Cl)c2Cl)cc1)N1CCOCC1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1Cl", "Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2N)nc1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nn1", "O=C(NC1CCCC1)[C@@H]1CCCCN1c1nc2cnccc2s1", "Cc1ccc(C(=O)NCc2ccc3c(c2)CCCC3)cc1", "O=C(N[C@@H]1CC[NH+](C2C=CCCCC2)C1)c1ccc(Cl)nc1", "Clc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "Cc1nc([C@H]2C[C@H](NC(=O)c3ccn(C)n3)CCO2)cs1", "CC1CC([NH+]2CCC(NC(=O)c3ccc(Cl)cc3)CC2)C1", "O=C(NCc1ccc(Cl)nn1)N1CCC2(CCCC2)CC1", "O=C(Nc1ncccc1O)N1CCN(c2cccc(Cl)c2)CC1", "Cn1cc(NC(=O)C2CCCC2)c(-c2cccc(N)n2)n1", "Cc1nc([C@@H]2CCCN(C(=O)Nc3cnn(C)c3)C2)cs1", "Cn1nccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cn1c(NCc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1", "Cc1cnc(CNc2cnc(-c3cccc(Cl)c3)cn2)cn1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ncccc2Br)CC1", "Cn1nnnc1C(=O)N1CCC(Oc2ccc(Cl)cc2Cl)CC1", "CC1(C)C[C@H](CNC(=O)c2cc3ccccc3s2)CCO1", "Nc1ccc(NC(=O)Nc2nc3ccc(Cl)cc3s2)nc1", "O=C(NCc1nc2ccc(Br)cc2s1)c1cccc(F)c1", "Cc1ccc(NC(=O)N2CC[C@@](C)(c3nccs3)C2)nc1", "O=C1C[C@@H](NC(=O)c2ccn(-c3ccccc3Cl)n2)CCN1", "C[C@H]1CCN(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "O=C(Nc1nc(C2CCCCC2)ns1)c1cc2cccnc2s1", "CCC(C)C(=O)N1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "Cc1noc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "Cc1cccc(-n2nnnc2NCc2ccc(Cl)cc2Cl)c1", "Cc1ccc(C(=O)NC2CCN(c3cnccn3)CC2)c(C)c1", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)nn2)CC1", "O=C(Nc1ccc(O)cc1Cl)N1CCN(c2ncccn2)CC1", "Cc1nnc(NC(=O)c2ccc(N3CC[C@H](C)C3)nc2)s1", "C[NH+]1CCN(C(=O)CNC(=O)c2cccc(Br)c2)CC1", "O=C(N[C@@H]1CCCC[C@H]1O)c1cccc(Cl)c1", "O=C(Nc1ncccc1F)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "CN1CCN(c2ccc(C(=O)Nc3ccccn3)cc2)C1=O", "CCn1ncnc1CNC(=O)[C@@H]1CC12CCCC2", "O=C(Nc1cccc(Br)c1)C(=O)Nc1ccc(Cl)cn1", "Cc1ccc(NC(=O)N2CCN(c3nccnc3Cl)CC2)cc1", "Fc1ccc(NCc2noc(-c3cc(Br)ccc3Cl)n2)cc1", "C[C@@H]1C[C@H](C)CN(C(=O)NCc2noc3ccccc23)C1", "Cc1cc(NC(=O)c2ccccc2F)ccc1N1CCOCC1", "C[NH+]1CCC[C@@H](CNC(=O)c2ccc3c(c2)OCCO3)C1", "Cc1ccc(S(=O)(=O)NC2CCN(C(=O)C(C)C)CC2)cc1", "Cc1cccnc1N1CCN(C(=O)NCC(F)(F)F)CC1", "Fc1ccc(-c2n[nH]c(SCc3ccc(Cl)cc3)n2)c(Cl)c1", "O=C(NC[C@H]1CCCCO1)Nc1ccc(Br)cn1", "O=C(c1nccnc1-c1ccccc1)N1CCN(C2CC2)CC1", "COc1ccc(C(=O)N2CCC(c3ccc(C)nc3)CC2)cn1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)nc3)CC2)cc1", "Cc1nnc(-c2ccc(CNC3CCC3(C)C)cc2)s1", "CCC(C)(C)C(=O)N1CCC(NC(=O)c2cccnc2)CC1", "Cc1ccc(CNC(=O)NC2CCCCC2)nn1", "Cc1nc2ncc(C(=O)NCc3cccc(Cl)c3)cc2s1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "CC(C)CNC(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1", "Oc1nc(NCc2cccc(Cl)n2)cc(-c2ccccc2)n1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(C(=O)NC[C@@H](O)c2ccc(Cl)cc2)c(C)n1", "C[C@@H]1CN(C(=O)NCc2nc3ccccc3s2)C[C@@H](C)O1", "Fc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)nc1", "Clc1ccc(CNC2CCN(c3cccc(Cl)c3)CC2)cc1", "O=C(Nc1ccc(F)cc1Cl)N1CCC([NH+]2CCCCC2)CC1", "Cc1nc(-c2ccc(C(=O)Nc3nnc(C)s3)cc2)no1", "Cc1cccc(N2CCC(NC(=O)c3cccnc3Cl)CC2)n1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "Cc1nocc1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O", "C[C@@H]1C[NH+]([C@@H]2CCC[NH+](C)C2)CC[C@@H]1NC(=O)c1ccncc1", "CC1CCN(C2CCN(C(=O)Nc3ncccc3Cl)CC2)CC1", "Nc1ccc(CC(=O)NCc2nc3ccccc3[nH]2)cc1", "CC(C)(O)C[NH+]1CCC[C@H](NC(=O)c2ccc(F)cc2)C1", "Cn1cc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)cn1", "Cc1ccc(NCc2nc(-c3ccc(Cl)cc3)nn2C)nn1", "Cn1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2n1", "CCCCC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1", "C[C@H]1C[NH+](C2CCCC2)CCN1C(=O)Nc1ccc(Cl)cc1Cl", "COc1ccc(NC(=O)N[C@H]2CCC2(C)C)cn1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NCCc1ccccc1F)N1CCc2ccc(Cl)cc2C1", "O=C(NCCc1ccc(Cl)cn1)c1cc(Cl)nc(Cl)c1Cl", "Cc1csc(CCNC(=O)c2ccnc3cn(C)nc23)n1", "O=C(NCCc1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1", "C[C@H]1CCCCN1C(=O)NCCCn1c(O)nc2ccccc21", "O=C(Nc1nnc(C2CCCCC2)s1)c1ccn2nnnc2c1", "C[C@@H]1CN(C(=O)NCc2nc3ccccc3s2)C[C@H](C)O1", "O=C(NCCc1nc2ccccc2s1)c1cc2ccccn2n1", "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)nn1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "C[C@@H]1CCCN(C(=O)NCC(=O)N2CCC(C)(C)C2)C1", "Cc1cccc(C(=O)N[C@@H]2CCC[C@@H]2c2cnn(C)c2)n1", "Cc1ccc(CN2CC[NH+](Cc3cnc(C)s3)CC2)c(Cl)c1", "Clc1cc(Br)ccc1OCc1nc(-c2ccc(Br)cc2)no1", "O=C(N[C@H]1CCOC[C@@H]1O)N1CCC[C@@H](c2ccc(Br)cc2)C1", "O=C(NCCC(=O)N1CCc2ccccc21)c1csc(Br)n1", "Cc1ccnc(N2CCC(NC(=O)c3ncccc3Cl)CC2)n1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)s1", "O=C(c1ccsc1)N1CCC(c2nnc(-c3cccs3)s2)CC1", "O=C([O-])[C@H]1CCC[C@H](C(=O)N2CCC(c3nncs3)CC2)C1", "O=C([O-])[C@@H]1CCCN(C(=O)N2CCC[C@@H](c3nccs3)C2)C1", "COc1ccccc1C(=O)N1CCC([NH+]2CCN(C)CC2)CC1", "O=C(NCc1ccc(O)cc1)c1c[nH]c2cc(F)ccc12", "[NH3+]C1CCC(NC(=O)c2cccc(N3CCCC3=O)c2)CC1"], "t_gen": 42.133, "t_surrogate": 0.0, "t_oracle": 42.133, "t_ddpp": 5.599, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 325, "cumulative_ddpp_steps": 650, "wall_sec": 610.732, "elapsed_sec": 47.731}
{"epoch": 13, "f_star": 0.03920278698205948, "n_oracle_calls": 1736, "epoch_fa_scores": [-1.00203537940979, -0.5272985100746155, -0.8302108645439148, -0.637145459651947, -0.781456470489502, -1.3167730569839478, -0.38298678398132324, -0.6743828058242798, -0.9502589702606201, -0.6724207401275635, -0.6861373782157898, -0.8217653632164001, -0.7757830619812012, -1.5203261375427246, -0.542701244354248, -0.44295385479927063, -1.2174584865570068, -0.07066398859024048, -0.7233959436416626, -0.6146292686462402, -0.5245121717453003, -1.4985475540161133, -1.0957146883010864, -1.1800719499588013, -0.9041182398796082, -0.713514506816864, -0.8709340691566467, -0.7551856637001038, -1.0384464263916016, -0.9244868159294128, -0.7808853983879089, -0.764917254447937, -1.5673545598983765, -0.9565495848655701, -0.7854809165000916, -0.7404781579971313, -0.3130955994129181, -0.7344368696212769, -0.6799048185348511, -0.9193920493125916, -0.9214086532592773, -0.6167767643928528, -0.6176190972328186, -0.8838904500007629, -0.5617206692695618, -0.7645020484924316, -0.24240627884864807, -0.24654778838157654, -0.9858224391937256, -0.39138850569725037, -0.7047168612480164, -1.1174378395080566, -0.8929625749588013, -0.481809139251709, -0.7737681269645691, -0.5623936653137207, -1.0248991250991821, -1.5251686573028564, -0.7591396570205688, -0.8472683429718018, -0.9375076293945312, -0.8344382643699646, -0.776742160320282, -1.0476385354995728, -1.0424880981445312, -0.9450909495353699, -0.9911811947822571, -0.9413419365882874, -0.92067551612854, -0.7121313810348511, 0.03920278698205948, -0.6473543047904968, -0.4992164671421051, -0.3077021539211273, -0.8205179572105408, -0.7560165524482727, -0.8217809200286865, -0.7098630666732788, -0.9678717255592346, -0.9813270568847656, -1.0727589130401611, -1.0398253202438354, -0.8368042707443237, -0.7144866585731506, -0.34960517287254333, -0.6010251641273499, -0.5971693992614746, -0.7931010127067566, -0.7329103350639343, -1.0544662475585938, -1.2822827100753784, -0.9365578889846802, -0.2705856263637543, -1.1397106647491455, -1.6408002376556396, -0.8879722356796265, -0.9570650458335876, -0.5664252638816833, -0.9424552321434021, -0.7481180429458618, -0.9397200345993042, -0.9380893111228943, -1.0862932205200195, -0.8666898012161255, -0.843388020992279, -0.9000991582870483, -0.6340715289115906, -0.8105834722518921, -0.6455411314964294, -1.085809350013733, -0.5578802227973938, -0.865135133266449, -0.8362778425216675, -0.7655678391456604, -0.7734774351119995, -1.2084603309631348, -0.6517481207847595, -0.9343655109405518, -1.0390746593475342, -1.0798959732055664, -1.5508582592010498, -0.9010410308837891, -0.8452004194259644, -0.6888253092765808], "epoch_fa_smiles": ["O=C(C1CCC1)N1CCN(c2ncc(-c3ccccc3)s2)CC1", "CC1CCN(C(=O)NCCc2cc(Cl)c(Cl)cc2F)CC1", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "O=C(N[C@H]1CCCN(c2ncccn2)C1)c1ccc(Cl)cc1Cl", "C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccc(F)cc1", "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "Cn1nc(C(=O)NCc2ccc(Cl)cc2Cl)c2c1CCC2", "CC(C)(C)NC(=O)N1CCN(c2cccc(Cl)c2Cl)CC1", "C[C@@H](NC(=O)N1CCCC1)C(=O)N1CCC[C@@H]2CCCC[C@@H]21", "[NH3+][C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(F)cc1F", "Cc1ccc(C)c(C(=O)N2CCN(Cc3nccn3C)CC2)c1", "Cc1cnc(CNc2ccc(-c3ccccc3)nn2)nc1C", "O=C(NC[C@H]1CCCN(c2ccccc2)C1)C1=CCOCC1", "O=C(NC1(c2ccc(Cl)cc2Cl)CC1)c1ccc(F)nn1", "O=C(Nc1cc(Cl)nnc1Cl)C1CCN(c2ccccn2)CC1", "Cc1cccc(C(=O)N[C@@H]2CCC[NH+](CC(C)(C)C)C2)n1", "O=C(c1c(Cl)cc(Cl)cc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC1CCCCC1)N1CCN(c2cc(Cl)ccc2Cl)CC1", "O=C(N[C@H]1CCC[NH2+]C1)c1ccc(-c2ccc(Cl)cc2Cl)nc1", "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(Cl)nc1Cl", "CC1(C)CN(C(=O)NCc2nc3ccccc3o2)CCO1", "Cc1ccc(NC(=O)N2CCC([NH+]3CCOCC3)CC2)c(Cl)c1", "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "O=C(CCOc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cn1", "O=C(Cc1ccc(F)cc1Cl)NCc1ccc(Cl)cc1F", "Cc1cc(C(N)=O)ccc1NC(=O)c1ccc2cn[nH]c2c1", "Cc1ncsc1C(=O)N[C@@H]1CC[NH+]([C@@H]2CCC(F)(F)C2)C1", "O=C(Nc1ccc(Cl)cc1O)N1CC[NH+](C2CCCCC2)CC1", "O=C(c1ccc(F)cc1Cl)N1CC[NH+](C[C@@H]2CCCOC2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccn2)CC1", "O=C(c1ccco1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1", "CCCCCCCCCC(=O)N[C@@H]1CCC[NH+](Cc2ccccc2)C1", "[NH3+][C@@H]1CCC[C@@H](C(=O)Nc2ccc(-c3ccccc3Cl)cc2)C1", "Cc1cc(C(=O)NC2CC(c3cccc(Cl)c3)C2)nn1C", "O=C(NCCc1n[nH]c2ccccc12)N1CCc2nncn2C1", "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(Cl)cc2)CC1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "O=C(Nc1nc(C2CCOCC2)ns1)c1nc2ccccc2s1", "Cc1cc(Cl)ccc1C(=O)Nc1cccc(N2CCOCC2)n1", "O=C(NC1CC=CC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccncn1", "O=C(c1ccccc1F)N1CCN(C(=O)c2ncccc2Cl)CC1", "O=C(c1cccnc1)N1CCN(C(=O)c2ccc(Cl)s2)CC1", "Cc1ccc(C(=O)NCc2nc3c(s2)CCCC3)c(Cl)c1", "O=C(NC1CC[NH2+]CC1)C1CCN(c2cc(Cl)ccc2Cl)CC1", "Cc1cccc(C(=O)N2CCCc3cnc(-c4ccc(F)cc4)nc32)n1", "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2cccc3nccnc23)CC1", "CC(=O)c1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)cc1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "O=C(Nc1nc2c(s1)CCCC2)N1CC[NH+](C2CCCC2)CC1", "O=C(NCc1cncc(Cl)n1)N1CCCC2(CCCC2)C1", "O=C(NCc1cc(Cl)ccc1Cl)c1ccc2c(c1)OCO2", "Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H]1CCCC[C@@H]1C", "CCCC(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "O=C(NCCc1ccc(Cl)cc1Cl)c1nc2n(n1)CCC2", "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(N2CCOCC2)c(F)c1", "CCC(O)=NCCOc1ccc(C(=O)N2CCCCC2)cc1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)nn1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cn2n1", "C[C@H]1CCCC[C@H]1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "CCc1cnc(N2CCN(C(=O)c3ccc(F)cn3)CC2)nc1", "O=C(Nc1ccc(Cl)cc1F)N1CCC(N2CCCCC2)CC1", "Cc1cc(F)ccc1NC(=O)[C@H]1CCC[NH+](C2CCOCC2)C1", "O=C(Cc1ccc(Cl)cc1Cl)N1CCC(OC2CC2)CC1", "CC1(C)CCCN(C(=O)Nc2nnc(C3CCCC3)s2)C1", "O=C(NCc1cccc2cccnc12)c1cn2ccccc2[nH+]1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)n1", "CC(C)(O)[C@@H]1CCCCN1C(=O)Nc1ccc(Cl)cc1F", "C[C@@H]1CCCCN1C1CCC(C(=O)Nc2ccc(Cl)cn2)CC1", "O=C(c1ccc(Cl)cc1F)N1CCN(c2nc3ccc(Cl)cc3s2)CC1", "O=C(Nc1ccc(Cl)cn1)N1CCN(c2ncccc2Cl)CC1", "CCc1nnc(N2CCN(C(=O)c3ccc(F)cc3F)CC2)s1", "CCn1nnnc1C(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)N1CCOCC1", "O=C(NC1CCCCC1)[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "O=C(NC1CCOCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(NC1CC[NH2+]CC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "NS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCCCC3)nc2)C1", "CC(C)(C)CN1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "O=C(N[C@H]1CCC[C@H]1O)N1CCC[C@@H]1c1ccc(Cl)cc1", "C[C@H](CC(=O)NCc1ccc(Br)cn1)c1ccc(F)cc1", "C[C@H](CC(=O)N1CCCCC1)NC(=O)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "O=C(Nc1ccccc1Cl)c1cnc(-c2ccc(Cl)cc2Cl)s1", "Cn1ncnc1-c1ccc(NC(=O)c2ccc(F)cc2)c(Cl)c1", "O=C(Nc1ccccc1F)c1cnn(-c2ccc(Cl)cc2Cl)c1", "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ncccn2)CC1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccccc1Cl", "CC(=O)C(C)C1(C(=O)NC2CCC(C)CC2)CCCC1", "O=C(N[C@@H]1CCN(c2ccccc2Cl)C1=O)C1CCCCC1", "Fc1cnc(NCc2nnc(-c3cccc(Cl)c3)s2)c(Cl)c1", "Cc1ccc(C[NH2+][C@@H]2CCO[C@@H](c3ccc(Cl)cc3)C2)nn1", "C[NH+]1CCC[C@@H](NC(=O)NCC2CCCCC2)C1", "Cc1ccc(C(=O)N2CCN(CC3CCCCC3)CC2)c(C)n1", "Nc1ccc(NC(=O)C2CCN(c3cccc(Cl)c3)CC2)cc1", "CCc1noc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)n1", "Nc1ccc(C(=O)NCc2ccc3c(c2)CCO3)c(Cl)c1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccncc2)CC1", "C[C@@H]1CCCN(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)C1", "Cc1cc(Cl)ccc1C(=O)Nc1cc(N2CCOCC2)ncn1", "CC(C)C[C@@H](O)C[NH+]1CC(NC(=O)c2ccc(Cl)nc2)C1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nn1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCO2", "C[NH+]1CCN(C(=O)NC[C@@H](O)c2ccc(Cl)cc2Cl)CC1", "Cc1ccc(C(=O)Nc2nnn(-c3ccccc3Cl)c2C)cc1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(O)nn1", "CC(C)n1nncc1C(=O)N1CCN(c2ncccc2F)CC1", "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)s2)CC1", "CC(C)C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CC[NH+](C2CCOCC2)CC1", "O=C(NCCc1ccc(Cl)cc1Cl)c1ccc2ccccc2n1", "O=C(Nc1nc2c(s1)CCCC2)N1CCC[C@@H]1C1CCOCC1", "C[C@@H]1CN(C(=O)NCc2ccc3cn[nH]c3c2)C[C@H](C)O1", "O=C(NC1CCN(c2ncc(Br)c(Cl)n2)CC1)c1ccccc1", "C[C@H]1CCC[C@H]1NC(=O)c1ccnn1-c1ccc(Cl)cc1", "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)N1CC[NH+]2CCC[C@@H]2C1", "C[NH+]1CCN(C(=O)NCC(C)(C)Cc2ccccc2)CC1", "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)nc1", "Cc1[nH]ncc1S(=O)(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "CC1CN(C(=O)c2ccc(F)cc2)C(=O)N1c1ccc(Cl)cc1"], "t_gen": 41.331, "t_surrogate": 0.0, "t_oracle": 41.331, "t_ddpp": 5.077, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 350, "cumulative_ddpp_steps": 700, "wall_sec": 657.14, "elapsed_sec": 46.408}
{"epoch": 14, "f_star": 0.03920278698205948, "n_oracle_calls": 1860, "epoch_fa_scores": [-1.021140456199646, -1.441640019416809, -0.9449391961097717, -1.0390788316726685, -0.7114978432655334, -1.9691559076309204, -1.509306788444519, -1.4273773431777954, -1.1272027492523193, -1.303130865097046, -0.7213938236236572, -0.6022313237190247, -0.7154433131217957, -0.8979188799858093, -0.8317928314208984, -0.8009424209594727, -0.8340247273445129, -0.8616058826446533, -0.8751732707023621, -1.0419508218765259, -0.8798837065696716, -1.1420599222183228, -0.9834257960319519, -1.0914136171340942, -1.5187151432037354, -1.5482559204101562, -1.0264701843261719, -1.0845154523849487, -0.7631679773330688, -0.9719091057777405, -0.9403572082519531, -0.8896656632423401, -0.5128856301307678, -0.8774542212486267, -1.048285722732544, -1.4358410835266113, -0.695715069770813, -0.594026505947113, -1.5115596055984497, -1.2838571071624756, -0.7819074392318726, -0.8548641800880432, -0.6588704586029053, -1.0520260334014893, -1.4790443181991577, -1.0477946996688843, -0.8532252311706543, -1.7484371662139893, -1.1728694438934326, -0.897079348564148, -0.9504531621932983, -0.8595640659332275, -1.0289281606674194, -0.9725354909896851, -0.8486999273300171, -0.9079453349113464, -1.0650157928466797, -0.822886049747467, -0.9566701054573059, -0.860531747341156, -1.286973476409912, -1.2483056783676147, -0.9880020022392273, -1.218691110610962, -0.908035397529602, -0.9669482707977295, -0.7908098697662354, -0.9477392435073853, -0.8380517959594727, -0.7651311159133911, -1.3102269172668457, -1.0715157985687256, -0.541072428226471, -0.880054771900177, -1.1707898378372192, -1.4316904544830322, -1.0905660390853882, -0.7382838129997253, -0.7485657334327698, -1.2807607650756836, -0.6115096807479858, -0.3588711619377136, -0.6244033575057983, -0.8521838188171387, -0.5829252004623413, -1.0003008842468262, -0.9737433791160583, -0.7615471482276917, -1.399402379989624, -1.0140126943588257, -1.2825466394424438, -0.9335595369338989, -0.8708953857421875, -0.7941636443138123, -1.1896990537643433, -1.0868726968765259, -0.6965624094009399, -0.8157086968421936, -0.7873274683952332, -1.7194108963012695, -0.9318386316299438, -0.6101649403572083, -1.1833510398864746, -0.8465453386306763, -0.7059245109558105, -1.0002763271331787, -0.7138234972953796, -0.9294644594192505, -0.865134596824646, -1.4364765882492065, -0.79824298620224, -1.1047755479812622, -1.088309407234192, -0.8494580388069153, -0.8313153982162476, -0.45785996317863464, -0.7511940002441406, -0.8215352892875671, -0.7893249988555908, -1.1238712072372437, -0.9733433723449707, -1.841521143913269, -0.6985640525817871, -0.9890144467353821], "epoch_fa_smiles": ["Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "C[C@H](CC(=O)Nc1ccccc1C#N)Oc1ccc(Cl)cc1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)n1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1", "O=C(Nc1nn[n-]n1)N1CCC(c2nc3ccccc3s2)CC1", "O=C1N[C@@H]2CCCN1C2", "O=C(CN1CC(c2ccccc2)C1)Nc1ccc(F)cc1", "O=C(Cc1cccc(Br)c1)N1CCN(Cc2ccccc2)CC1", "Cc1cc(NC(=O)c2cnn(C)c2)n(-c2ccccc2)n1", "CC1(C)CCCN(C(=O)NCC2Cc3ccccc3C2)C1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nncn2c1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1ncc(C(=O)Nc2cnnn2-c2ccc(Cl)cc2)s1", "O=C(Nc1ccc2nonc2c1)c1ccc(N2CCCC2)nc1", "Cc1cc(Br)ccc1C(=O)NC1CCCN(C(C)(C)C)C1", "O=C(Nc1ccccc1Cl)c1cccc(-c2ccc(Cl)cn2)c1", "Cc1oc(-c2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1", "Cn1cc2c(n1)CCN(C(=O)NCc1ccc(Cl)cc1)C2", "O=C(Nc1nc2ccccc2s1)N1CCC([NH+]2CCCC2)CC1", "Cc1cc(F)ccc1NC(=O)N1CCC[C@@H](c2ccccc2)C1", "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)C1", "O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(N[C@H]1CCCOC1)N1CCN(c2ccc(Cl)cc2)C1=O", "Clc1ccc(C[NH2+]C[C@@H]2CCOC3(CCCCCC3)C2)cn1", "CCCc1ccc(NC(=O)N2CCC[C@@H](C[NH3+])C2)cc1", "O=C(O)C1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1", "CC(c1ccccc1)N1CCN(C(=O)c2cccc(F)c2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)nn1", "Cc1nc(O)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "O=C(NC1CN(c2ccc(Cl)cn2)C1)c1ccc(F)cc1", "Nc1cccnc1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(N[C@@H](CO)c1ccc(Cl)cc1Cl)c1nc2ccccc2s1", "O=C(c1nc2ccccc2s1)N1CCN(Cc2cccs2)CC1", "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)C1", "C[NH+]1CCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "COc1ccc(C(=O)NCS(=O)(=O)C2CCCCC2)cn1", "C[NH+]1CCC(CNC(=O)c2ccc3c(c2)CCCN3)CC1", "Cc1cc(Cl)cc(CNC(=O)c2ccc(N)cc2O)c1C", "Cc1ccc(C(=O)NCc2nn(C)c3ccccc23)nn1", "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)c1ccccc1", "O=C(Cc1ccccc1)N1CCC(CN2CCCC2=O)CC1", "Cc1ncccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "C[C@@H]1C[C@H](C)CN(C(=O)NCc2nc3ccccc3s2)C1", "O=CN[C@@H]1CCC[C@H](n2cncn2)C1", "CC1(C)CCC[C@@H](NC(=O)N2CCN(c3ccccn3)CC2)C1", "O=C(NCC(F)(F)F)N1CCN(c2ccc(Cl)cc2)CC1", "Cn1cc(C(=O)Nc2noc(-c3ccc(Cl)cc3)n2)cn1", "Cn1cc2c(n1)CCN(C(=O)NCc1ccc(Cl)cc1)C2", "Cc1ccc(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c(N)c1", "Cn1ccc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)n1", "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3Cl)C2)nn1", "Cc1cccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2Cl)c1", "CC(=O)N1CCC[C@@H](NC(=O)N2CCc3ccccc3C2)C1", "O=C(c1ccccc1)N1CCC[C@@H](Cc2ccc(Br)cc2Cl)C1", "COc1ccc(N2CCC[C@H](Nc3nc4ccccc4s3)C2)cc1", "Clc1ccc(CNc2ccnc(-c3ccc(Cl)cc3)n2)cc1", "Cc1nc(C)c(C(=O)NC[C@@H](O)Cc2cccc(O)c2)o1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cn1", "Cc1ccc(CNC(=O)c2ccc3c(c2)CCCC3)nn1", "[NH3+]C[C@@H]1CCCN(C(=O)NCc2ccc(Cl)s2)C1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(F)n1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "O=C(NCc1ccc(F)cc1)c1ccn2ccc(Cl)nc12", "Cn1c(C(=O)NC2CC(F)(F)C2)nnc1-c1ccccc1", "O=C(NC[C@H]1COc2ccccc21)c1ccc2c(c1)[C@H]1CCCN21", "O=C(NC1CCN(c2ccccc2)CC1)[C@H]1CC12CCCCC2", "O=C(N[C@@H]1CCCN(c2ccccc2Cl)C1)N1CCCCCC1", "C[C@H](Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)cc1Cl", "Fc1ccc(-c2nccnc2NCc2ccc(Cl)cc2)cc1", "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)NC1CCCCC1", "O=C(COc1ccc(F)cc1)Nc1ccc2c(c1)CCO2", "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nn1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccc2Cl)CC1", "CCc1ccc(C(=O)N2CCN(C(=O)CC(C)C)CC2)cc1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "Cc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc2ccccc12", "Cc1nnc(NC(=O)c2csc(-c3ccc(F)cc3)n2)s1", "Cc1ccc(NC(=O)N2CCC(c3ccccc3Cl)CC2)nc1", "O=C(Nc1ncc(C2CCCCC2)s1)c1ccc2nnnn2c1", "O=C([O-])c1ccc(C(=O)N2CCCC[C@@H]2c2nn[n-]n2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "O=C(Nc1ccc2nnsc2c1)c1cccc(-c2nn[n-]n2)c1", "O=C(Cc1ccc2c(c1)CCCC2)NC[C@@H]1CCCSC1", "C[NH+]1CCCC[C@@H]1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "O=C(COc1ccc(F)cc1)Nc1ccc2nncn2c1", "Cc1ccc(C(=O)NC2CN(c3cccc(I)c3)C2)cn1", "COc1nc(Cl)ccc1C(=O)N1CCN(c2ccccc2)CC1", "Cc1ccc2c(c1)CCN(C(=O)N[C@@H]1COc3ccccc3C1=O)C2", "CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "CC(c1ccccc1)N1CCN(C(=O)c2ccc(N)cc2)CC1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)nc3)cc2s1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nn1", "Cc1ncncc1C(=O)N1CCCC(Cc2ccc(Cl)cc2)C1", "Fc1ccc(CSc2nnco2)cc1", "O=C(Nc1ccccc1Br)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nc(Cl)ccc1C(=O)N[C@H]1C[C@@H]1c1ccc(F)cc1", "Nc1ccc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)cn1", "Cc1cc(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)no1", "O=C(c1ccc(-c2ccc(F)cc2)nn1)N1CCCC2(CCCCC2)C1", "O=C(N[C@@H]1CC[C@@H]2CCCC[C@H]21)N1CCC[C@@H]1C1CCOCC1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1cccc(Br)c1", "Nc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nc(NC(=O)c2c(C)cnn2-c2ccccc2)n[nH]1", "C[C@@H]1Cc2cc(C(=O)NCc3cccc(O)c3)ccc2O1", "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1nnc(-c2ccc(C(=O)N[C@@H]3CC[C@@H](C)C3)cc2)o1", "[NH3+]CC1CCN(C(=O)[C@@H]2CCO[C@@H](c3ccc(Cl)cc3)C2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCC(Cc2ccccc2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "Cc1nc(-c2nc(NC(=O)c3ccc(Cl)cc3)n[nH]2)no1", "Cc1ccc(C(=O)Nc2ncn(-c3ccc(Cl)cc3)n2)s1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "O=C(NCC(=O)N1CCCC(O)C1)c1ccc(Cl)nc1", "O=C(NC1CCN(c2ccc(Cl)cc2)C1=O)c1ccccn1", "O=C(O)Cc1ccc(Cl)cc1", "C[C@H]1CCc2c(C(=O)NCc3ccc(Cl)nc3)n[nH]c2C1", "Cc1nc2cc(NCc3ccc(C(=O)O)cc3)ccc2s1"], "t_gen": 40.641, "t_surrogate": 0.0, "t_oracle": 40.641, "t_ddpp": 4.745, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 375, "cumulative_ddpp_steps": 750, "wall_sec": 702.527, "elapsed_sec": 45.386}
{"epoch": 15, "f_star": 0.03920278698205948, "n_oracle_calls": 1984, "epoch_fa_scores": [-1.2108770608901978, -1.0030533075332642, -1.5056852102279663, -0.9737523794174194, -0.9010981917381287, -1.255091667175293, -1.089450478553772, -0.8759896755218506, -0.903973400592804, -1.32827627658844, -0.8725418448448181, -0.9867395758628845, -0.864270806312561, -0.6860946416854858, -1.2004930973052979, -1.0337681770324707, -0.8831906914710999, -0.8031940460205078, -1.6057144403457642, -0.8196539878845215, -0.6292071342468262, -0.8155012726783752, -0.9532337188720703, -0.7906394004821777, -0.9132333993911743, -0.9955099821090698, -1.1900379657745361, -0.5740049481391907, -1.1582106351852417, -0.8015108704566956, -1.122945785522461, -0.976177453994751, -0.8082658648490906, -1.4385074377059937, -1.3829149007797241, -0.780838131904602, -0.8214381337165833, -0.8453792333602905, -1.0039410591125488, -0.8858994245529175, -0.8428300619125366, -0.8768470883369446, -0.9626542925834656, -0.7958905100822449, -1.1528770923614502, -0.6715878844261169, -0.5432106256484985, -0.7853676676750183, -0.9044594764709473, -0.5868217349052429, -0.5896415710449219, -1.286949634552002, -1.2117036581039429, -0.9968656301498413, -0.8736884593963623, -0.7574005126953125, -0.8787723779678345, -1.1807385683059692, -0.8728899359703064, -0.8756656050682068, -1.257229208946228, -0.7485782504081726, -1.3975895643234253, -0.919644832611084, -1.0997596979141235, -0.9011346101760864, -0.8265748620033264, -0.8363509178161621, -0.8747532963752747, -1.1875630617141724, -0.9504031538963318, -0.892166793346405, -0.6142942905426025, -1.0840880870819092, -0.407191663980484, -0.7782163619995117, -0.9439071416854858, -0.2937505841255188, -0.8828648328781128, -1.1285929679870605, -0.9331472516059875, -0.8953084349632263, -1.2122924327850342, -1.1135655641555786, -0.9921033978462219, -1.1986161470413208, -0.5185022950172424, -0.9058788418769836, -1.0211764574050903, -1.119856357574463, -0.8150106072425842, -1.0966144800186157, -0.5225383639335632, -0.7736901044845581, -0.6691296696662903, -0.47016724944114685, -0.944778561592102, -1.1858656406402588, -0.9150027632713318, -1.063309669494629, -0.6946980953216553, -0.9129656553268433, -0.8590192198753357, -0.9226392507553101, -0.7266362309455872, -1.1913007497787476, -0.822833776473999, -0.861132025718689, -0.9247767329216003, -1.0000964403152466, -0.7464553713798523, -0.9438059329986572, -0.728038489818573, -1.2576582431793213, -1.174502968788147, -0.8639357089996338, -1.5574136972427368, -1.2023520469665527, -1.183762550354004, -1.095484972000122, -1.0166094303131104, -0.6372056007385254, -1.1180156469345093, -0.9403814077377319], "epoch_fa_smiles": ["C[C@@H]1CN(C(=O)NC2CCCCCC2)CC[C@H]1c1ccccc1", "Cc1ccc(C(=O)N2CC(Nc3ccc(Cl)cn3)C2)cc1", "O=C(CC(F)(F)F)Nc1cccc(C[NH+]2CCOCC2)c1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1Cl", "Cn1ccnc1CCC(=O)N[C@@H]1CCCN(c2ccccc2)C1", "CC1(NC(=O)c2csc(-c3ccc(N)cc3)n2)CCCC1", "O=C(Nc1ccc(C2CCCC2)cc1)c1ccc2nnnn2n1", "Cc1ccc(NCc2nnc(-c3ccc(C)cc3)n2C)cc1", "CC1CCCN(C(=O)C(=O)NCc2ccc(F)cc2)C1", "Clc1ccc(N2CCC([NH2+]Cc3ccc(Cl)nn3)CC2)cc1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(Cl)cc1F", "O=C(Nc1ccc(N2CCOCC2)nn1)c1ccc(Cl)cc1Cl", "O=C(C(O)=Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1", "CC(=O)N1CCN(C(=O)Nc2cccc(Br)c2)C[C@H]1C", "Cc1ccc(Cl)c(C(=O)NC2CCN(c3cccnc3)CC2)c1", "CC(N)CN1CCN(C(=O)Cc2cc(Cl)ccc2F)CC1", "O=C(NC[C@@H](O)CC1CCCCC1)N1CCCC2(CC2)C1", "O=C(N[C@H]1CCC(F)(F)C1)c1ccc(-c2nn[n-]n2)nc1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)nc3)C2)s1", "Cc1cnc(NC(=O)c2ccc(C(F)(F)F)cc2)c(N)c1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)n1", "NC(=O)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)nn1", "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1", "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "Fc1ccc(CN2CC[NH+](Cc3cccc(Br)c3)CC2)cc1", "Clc1cccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)c1", "CC1CC(NC(=O)c2cccc(-c3ccc(Br)cc3)c2)C1", "C[C@H]1CCC[C@H]1NC(=O)c1csc(-c2ccc(Cl)cc2)n1", "O=C(Cc1c[nH]c2ccccc12)NCc1ccc(I)cc1", "Nc1ccnc(NC2CC[NH+](Cc3ccc(F)cc3)CC2)n1", "O=C(Nc1ncnc2[nH]cnc12)N1CCC[C@@H]1c1ccccc1", "Cc1ccc(C[NH2+][C@@H]2CCO[C@@](C)(c3ccccc3)C2)nn1", "O=C(NC[C@@H](O)C1CCCCC1)N1CCCC[C@H]1[C@H]1CCCO1", "Cc1ccc(NC2CCN(C(=O)c3ncccc3C)CC2)nn1", "O=C(c1ccccc1I)N1CCN(Cc2ccc(Cl)cc2)CC1", "CCC[C@@H](C(=O)NCc1n[nH]c(C)n1)c1ccc(Cl)cc1", "Nc1cccc(C(=O)NC[C@@H](O)c2ccc(Cl)c(Cl)c2)c1", "NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)c(Br)c1", "Oc1cnc(N2CCCCC2)nc1SCc1ccc(Cl)cc1", "Cc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(C2CCCC2)nc1", "O=C(Nc1nc2cccnc2s1)c1ccc(N2CCCC2)nc1", "CC1(NC(=O)C2CCCCC2)CCN(c2ccc(F)cc2)CC1", "O=C(NCc1nc2ccc(F)cc2s1)c1ccc(Br)cc1", "Cn1nccc1C(=O)NC1CCN(c2cc(Cl)ccc2Cl)CC1", "Cc1ccc(C(=O)N[C@H]2CCN(c3nc(C)cs3)C2)nn1", "Cc1csc(C[C@H]2CCCN(C(=O)c3cnn(C)c3)C2)n1", "Cc1csc(N2CCC(C(=O)Nc3nnc(C)s3)CC2)n1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "COc1ccc(CNC(=O)c2nnc(N)s2)cc1", "Cc1ccc(CC(=O)N[C@@H]2C[C@H]2c2ccc(F)cc2)cn1", "O=C(c1ccc(Cl)nn1)N1CCN(CCc2ccccc2)CC1", "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nn2)c(C)c1", "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCOCC2)nn1", "C[C@H]1CCCC[C@@H]1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)c(C)c1", "Cc1nc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "C[NH+]1CCN(c2cccc(NC(=O)c3ncccc3Cl)c2)CC1", "Cc1ccc(C[NH+]2CCC[C@H](Cc3ccc(Br)cc3)C2)cn1", "Oc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Cn1cc(CC(=O)N[C@H]2CCC[C@H]2c2ccccc2)cn1", "Cc1nc(C)c(Cl)c(C(=O)NCCCc2ccccc2)n1", "Cn1cc(C2CCN(C(=O)N[C@H]3CC34CCC4)CC2)cn1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl", "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(N)cc3)C2)s1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ccccc2)C1", "Clc1ccc(COC2CCN(c3nccc(Br)n3)CC2)cc1", "Cc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)nc1", "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "O=C(Nc1nnc2ccccn12)c1ccc(-n2ccnn2)cc1", "Cc1nsc(N2CCC[C@@H]2NC(=O)c2ccc(Cl)cn2)n1", "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "Cc1cc(C(=O)NCc2ccc(Cl)cc2Cl)c(C)cc1Cl", "Cc1csc(N2CC[C@@H](NC(=O)c3ccc(Cl)nc3)C2)n1", "O=C(NC1CCCC1)N1CCN(c2nc3ccccc3s2)CC1", "CC(C)[NH+]1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1", "O=C(NCc1cc(Cl)ccc1Cl)c1ccc2c(c1)OCO2", "O=C(NCc1cc(Cl)ccc1Cl)N1CCS(=O)(=O)C1", "Cc1nsc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n1", "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "N#Cc1ccc(NC(=O)N2CCC[C@H]2c2ccccc2)cn1", "Clc1ccc(CC2CCCN(Cc3ccc(Cl)cc3)C2)cc1", "Clc1ccnc(C[NH2+][C@H]2CCO[C@H](c3ccc(Br)cc3)C2)c1", "CC(C)[C@H](C(=O)NCc1cccc(Cl)c1)[NH+]1CCCCC1", "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(Cl)nc1Cl", "O=C(Nc1nc2cncnc2s1)C1(c2ccccc2)CCCC1", "O=C1CN(c2ccc(Cl)cc2)C[C@H]1NC(=O)N1CCCCC1", "Cc1cc(NC(=O)N2CC[C@@H]([NH3+])C2)nn1C1CCCCC1", "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cn1", "Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Cl", "Fc1ccc(-c2nnc(NCc3ccc(Cl)cc3F)s2)cc1", "Cn1ccc(-c2ccc(NCc3ccc(Cl)cc3Cl)cc2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2snnc2c1", "CC(C)(C)c1ccc(C(=O)Nc2ncc(Cl)nc2Cl)cc1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "CC1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "Cc1nn(C)cc1NC(=O)[C@H]1CCN(c2ccccc2)C1=O", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(F)n1", "O=C(NCc1ccc(Cl)nc1)c1cc2ccc(Cl)cc2s1", "Cc1[nH]c2ccccc2c1C(=O)NCc1ccc(Cl)nc1", "CC1(C)CN(C(=O)NCc2nc3ccccc3s2)CCS1", "Nc1ccc(F)c(C(=O)NCC[NH+]2CCc3ccccc3C2)c1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1ccc(NCc2ccc(N3CCOCC3)cc2)cc1Cl", "O=C(N[C@@H]1CCO[C@H]1C1CCCCC1)c1cccc2nsnc12", "Cc1nc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)cs1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(F)cc1Cl", "O=C(N[C@@H]1CC[C@H]2CCC[C@H]21)c1cccc(N2CCCCC2)n1", "Cc1cccc(C(=O)N[C@@H]2CCN(c3nnc(C)s3)C2)n1", "CC(C)(C)CN1CCC(NC(=O)c2cccc(Cl)n2)CC1", "Cc1nc(NC(=O)c2cccnc2F)cc(-c2ccccc2)n1", "Cc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "O=C(NCc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1", "O=C(c1ccncc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "COc1ccc(NC(=O)NN=C(O)Cc2ccccc2)cc1", "C[C@H](CC(=O)NCc1ccc(Br)cc1)[NH+]1CCN(C)CC1", "Fc1cccc(CNC2CCN(c3ccc(Cl)cc3)CC2)c1", "Cc1ccc(N[C@H]2CCC[NH+](Cc3ccc(Cl)cc3)C2)nn1", "Cc1cccnc1N1CCC(NC(=O)c2ccc([O-])cc2)CC1", "Cc1nsc(NC(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)n1", "C[C@]1([NH+]2CCCC2)CCN(C(=O)Nc2ccc(Cl)cn2)C1", "Cc1nsc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n1"], "t_gen": 39.257, "t_surrogate": 0.0, "t_oracle": 39.257, "t_ddpp": 5.933, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 400, "cumulative_ddpp_steps": 800, "wall_sec": 747.717, "elapsed_sec": 45.189}
{"epoch": 16, "f_star": 0.03920278698205948, "n_oracle_calls": 2108, "epoch_fa_scores": [-1.5020328760147095, -0.9973746538162231, -1.1061304807662964, -1.000648021697998, -1.0142419338226318, -0.7409987449645996, -0.5268658995628357, -1.1285154819488525, -0.5011290311813354, -1.7783719301223755, -1.050622582435608, -1.0635313987731934, -0.8933750987052917, -1.0450540781021118, -0.773094117641449, -0.6310040354728699, -0.814243495464325, -1.452455997467041, -0.9357991218566895, -0.8817719221115112, -0.9856703281402588, -0.6696426868438721, -1.05787992477417, -0.7491764426231384, -1.0187300443649292, -0.6434242129325867, -0.9187845587730408, -0.6640335321426392, -0.8149842023849487, -0.9784736037254333, -0.9240881204605103, -0.954386830329895, -0.8202866315841675, -0.8469415903091431, -0.940141499042511, -1.2345250844955444, -0.9913519620895386, -0.9035724401473999, -1.035973072052002, -1.0800747871398926, -1.0322412252426147, -1.075984001159668, -0.9424179196357727, -0.8538928031921387, -0.6443033814430237, -0.7789729237556458, -0.9475731253623962, -0.9224733710289001, -1.3448667526245117, -0.9486691951751709, -1.0462652444839478, -0.6406362056732178, -0.9194353818893433, -0.7177125215530396, -0.8246584534645081, -0.82293701171875, -0.6858764290809631, -1.0557079315185547, -1.1173901557922363, -1.1154820919036865, -1.6259421110153198, -1.5278091430664062, -1.0620958805084229, -1.0609092712402344, -1.0736889839172363, -1.455870509147644, -0.39406538009643555, -0.6704398393630981, -0.8177510499954224, -0.8374928832054138, -1.018963098526001, -0.7350513935089111, -0.8664951920509338, -0.6575592756271362, -1.1173678636550903, -0.6127927303314209, -0.9249076843261719, -0.9474830031394958, -0.8659797310829163, -1.025827407836914, -0.5187203288078308, -0.9112726449966431, -0.8110359907150269, -0.8271983861923218, -1.036789894104004, -0.7334787249565125, -1.110081672668457, -0.9865756630897522, -0.8323814868927002, -0.2456161379814148, -1.4242881536483765, -1.5316417217254639, -0.9813679456710815, -0.583884060382843, -1.0153471231460571, -1.0093110799789429, -1.2430179119110107, -0.916894793510437, -0.7682505249977112, -0.34041184186935425, -0.9534851908683777, -0.6760650873184204, -1.0034708976745605, -1.0216870307922363, -0.9514020085334778, -1.1444735527038574, -0.901970386505127, -0.8184265494346619, -0.6600018739700317, -1.0489249229431152, -0.815679669380188, -1.4901822805404663, -0.8955662846565247, -0.9821707010269165, -0.748687207698822, -0.9998076558113098, -0.7007147073745728, -0.6588104367256165, -0.6356511116027832, -1.092820405960083, -1.0612636804580688, -1.0816502571105957, -0.9356685280799866, -0.8742280006408691], "epoch_fa_smiles": ["Cn1ccc(CC(=O)N[C@H]2CCC[C@H]2c2ccccc2)n1", "Cc1cc(NCc2cccc(O)c2)n(-c2ccc(Cl)cc2)n1", "Cc1nc2ccc(C(=O)NCC3(C)CCOCC3)cc2s1", "CS(=O)(=O)c1cccc(-c2nc(Cc3ccc(Cl)cc3)no2)c1", "CCCC(=O)N1CCN(C(=O)[C@H]2CCC[NH+](C(C)C)C2)CC1", "O=C(Nc1cccc2nsnc12)N1CCC[C@@H](C2CCCC2)C1", "O=C(Nc1ccc(N2CCCCC2)nn1)c1ccc(Cl)cc1Cl", "CC(C)CCN1CCN(C(=O)Cc2ccc(Br)cc2)CC1", "Cc1nnc(SC2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "Oc1ccc(Cl)cc1Cl", "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCOCC2)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(O)cc2)CC1", "O=C(c1ccc(Cl)cc1F)N1CCC[C@@H](CN2CCOCC2)C1", "COC(=O)CC1CCN(C(=O)Cc2ccc(Cl)cc2F)CC1", "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cn1", "O=C(Nc1ncccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1cnc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "C[NH+]1CCCC[C@@H]1C(=O)NC[C@@]1(C)Cc2ccccc2O1", "COc1ccc(Cl)cc1C(=O)N1CCC(N2CCCCC2)CC1", "O=C(Nc1ccn(C2CCCCC2)n1)c1noc2c1CCCC2", "CC(C)C1CCC(C(=O)N2CCC(c3ccccc3)CC2)CC1", "O=C(C1CCSc2ccccc21)N1CCN(Cc2cccc(Cl)c2)CC1", "O=C(Cc1ncccn1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1ncncc1F)N1CCC[C@H](Cc2cccc(Cl)c2)C1", "Cc1cccc(C(=O)N2CCN(Cc3ccccc3C)CC2)n1", "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)nn1", "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cn2n1", "Nc1ccc(C(=O)NCc2nnc3ccc(Cl)cn23)cn1", "Cc1cccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c1Br", "O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)NC1CCCCC1", "O=C(c1cccc2scnc12)N1CC[C@@H](C[NH+]2CCCCC2)C1", "O=C(NCc1ccc2c(c1)CCCC2)c1ccc(Br)cn1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccc2Cl)CC1", "Cc1nnc(NC(=O)C2(c3cccc(Cl)c3)CCCC2)s1", "Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)cn1", "O=C(Nc1ccc(F)cc1Br)N1CCC[C@H](c2ccccc2)C1", "Cc1cncnc1C(=O)N1CCC[C@H](Cc2ccc(Cl)cc2)C1", "Cc1cnc(C2CCN(C(=O)N[C@H]3CC34CCC4)CC2)s1", "CCC1CCN(C(=O)NCc2nnc(C)s2)CC1", "Cn1cc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)cn1", "O=C(c1ccc(Cl)nn1)N1CCN(CCc2ccccc2)CC1", "O=C([O-])c1ccc(-c2nnc(C(=O)N3CCCCC3)s2)cc1", "N#CC[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1N1CCCC1", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cn1", "Cc1nsc(N2CCC[C@H]2NC(=O)c2ccc(F)cc2)n1", "CCN1CCN(C(=O)[C@@H]2CCCN(c3ccc(Cl)cc3)C2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc1", "O=C(c1ccc2c(c1)OCO2)N1CCN(C[C@H]2CCCO2)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(O)cn2)CC1", "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "CCc1ccc(C(=O)N2CCN(c3nnc(C)n3C)CC2)cc1", "CC(C)(F)C[NH+]1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "Cc1ccnc(N2CCC(NC(=O)c3ncccc3Cl)CC2)n1", "Cc1cccc(NC(=O)N2CCCC[C@H]2c2ccccc2Cl)n1", "Nc1cc(NC(=O)c2ccc(C(=O)[O-])cc2)nc(Cl)n1", "CC(C)n1ccc(C(=O)N2CCN(c3ccccc3Cl)CC2)n1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2O)CC1", "CC1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1", "O=C(NCc1ccc(Cl)cn1)c1ccc2c(c1)OCCO2", "Cc1ccc(CNC(=O)NC2CCCCC2)cn1", "C[NH+]1CC[C@@]2(CCCN(C(=O)NCC3CCCCC3)C2)C1", "NS(=O)(=O)c1cccc(C(=O)N2CCN(C3CCCCC3)CC2)c1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "N=C(O)CN1CCC(NC(=O)c2cccc(Br)c2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "Cc1cnc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)nc1", "O=C(c1ccccn1)N1CCN(C(=O)c2ccc(I)s2)CC1", "COc1cnc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1", "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "CC(c1ccc(Cl)cc1)N1CCN(C(=O)c2nccn2C)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ncccc2Cl)CC1", "O=C(CCCF)N[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1", "Cn1c(CN2CCC[C@H](c3nccs3)C2)nnc1C1CCCCC1", "CN1CCCC(C(=O)N2CCN(Cc3ccccc3Cl)CC2)C1", "Cc1ncccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1", "O=C(Nc1ncc(F)cc1Cl)N1CCC(C(F)(F)F)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@H]([NH+]2CCOCC2)C1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(c1ccc(F)cn1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(N[C@@H]1CCCC[C@H]1O)N1CCC(c2ccc(F)cc2)CC1", "Cc1ccc(N2CCC[C@H](NC(=O)c3ccccc3Cl)C2)nn1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cn1", "O=C(N[C@H]1CCN(c2cccnc2)C1=O)c1cccc(Cl)c1", "O=C(Nc1ccc(Cl)cc1O)N1CCN(c2ncccn2)CC1", "Cc1cc2nc(CN3CCN(c4ccc(Cl)cc4)CC3)[nH]c2cc1Br", "O=C(CN1CCN(c2ccc(Br)cc2)CC1)Nc1ccccc1", "O=C([O-])CCC(=O)Nc1ccc(CCN2CCCCC2)cc1", "CC(C)(C)C(=O)N1CCC[C@H](NC(=O)c2ccccc2F)C1", "Cc1nnc(NC(=O)[C@@H]2CCCN(c3ccccc3Cl)C2)n1C", "CCN1CCN(C(=O)c2ccc(N3CCC(C)CC3)nc2)CC1", "Cc1cc(C(=O)N2CC[C@H](Cc3ccc(Cl)cc3)C2)n[nH]1", "O=C(CN1CCN(C(=O)c2ccccc2F)CC1)c1ccccc1", "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)nn1", "O=C(Nc1nnc2ccccn12)N1CCC[C@H](c2nccs2)C1", "Cc1nnc(N2CCC[C@@H]2C(=O)Nc2nc(C)sc2C)s1", "CC1CCN(c2ccc(NC(=O)c3ccccc3)c(Cl)c2)CC1", "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "O=C(c1ccc(Cl)nc1)N1CCN(C(=O)c2ccco2)CC1", "Cn1ccc(C(=O)Nc2ccn(-c3cccc(Br)c3)n2)n1", "C[C@@H](CCCNC(=O)c1ccc(Br)cc1)N1CCCCC1=O", "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@@H](c2ccccc2)C1", "CC(=O)N1CCC(NC(=O)c2ccc(Cl)c(C)n2)CC1", "O=C(Nc1ncccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "Cc1cc(C)cc(CC(=O)N2CCN(c3ccc(Cl)cn3)CC2)c1", "CSCCS(=O)(=O)N1CCN(C(=O)c2ccccc2)CC1", "C[C@@H]1CCCCN1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "Cc1cn2cc(C(=O)NCc3ccc(Cl)cc3)ccc2n1", "O=C(Nc1ccc(C2CCCCC2)cc1)c1ccc(Cl)cc1Cl", "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccn2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)nc1", "Cc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)nn1", "Cc1nsc(NC(=O)c2ccc(-c3n[nH]c(C)n3)cc2)n1", "Cn1ccc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)n1", "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccnn1C1CCCCC1", "COc1ccc(C(=O)N2CC[NH+](C3CCCCC3)[C@@H](C)C2)cc1", "CN1N=C(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)C=[N+]1", "Cc1cc(NC(=O)c2cncs2)n(-c2ccc(Cl)cc2)n1"], "t_gen": 40.427, "t_surrogate": 0.0, "t_oracle": 40.427, "t_ddpp": 4.779, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 425, "cumulative_ddpp_steps": 850, "wall_sec": 792.924, "elapsed_sec": 45.206}
{"epoch": 17, "f_star": 0.03920278698205948, "n_oracle_calls": 2232, "epoch_fa_scores": [-1.2281150817871094, -1.2383694648742676, -0.5414531826972961, -0.7694746255874634, -0.5733104348182678, -0.8425740599632263, -0.585814356803894, -0.8219043612480164, -1.1626548767089844, -1.2479267120361328, -0.5303741693496704, -0.63834148645401, -0.46000996232032776, -0.7496534585952759, -0.8007054328918457, -0.5259270668029785, -1.101441502571106, -0.6219102740287781, -0.7810526490211487, -0.6232173442840576, -1.03177809715271, -0.6810999512672424, -0.8683016300201416, -0.934849202632904, -1.293928623199463, -0.6213944554328918, -1.449148416519165, -1.1119966506958008, -1.259878158569336, -0.8800855875015259, -0.7707592844963074, -0.9083905220031738, -0.7213932871818542, -0.7144747376441956, -2.0532803535461426, -0.8878025412559509, -1.3138741254806519, -0.4780111312866211, -0.640646755695343, -0.8225862979888916, -1.2338335514068604, -1.1719673871994019, -1.109569787979126, -1.1014423370361328, -0.5215646624565125, -1.5619308948516846, -0.6531468629837036, -0.608720064163208, -0.8360772728919983, -0.8709409236907959, -0.6523793935775757, -0.655035138130188, -1.0845834016799927, -0.038522884249687195, -0.30693525075912476, -1.0491026639938354, -0.8831478953361511, -0.5153294801712036, -0.6504321098327637, -0.5612993836402893, -0.7480012774467468, -0.16142036020755768, -0.4475584626197815, -0.9103425145149231, -1.6943360567092896, -1.2169678211212158, -0.62400221824646, -0.7343450784683228, -1.095884084701538, -1.7476733922958374, -0.6563748121261597, -1.290049433708191, -0.4747578203678131, -0.48315539956092834, -1.070559024810791, -0.8244006633758545, -0.5971654653549194, -1.1320892572402954, -0.5761784315109253, -0.9883624911308289, -1.0104273557662964, -1.3294752836227417, -0.33456629514694214, -0.6444615721702576, -0.7557632327079773, -0.6432448625564575, -0.9567691087722778, -0.6462200284004211, -1.2291394472122192, -0.8908956050872803, -0.7495495080947876, -1.3715485334396362, -0.7039552330970764, -1.6543891429901123, -1.2011051177978516, -1.289046049118042, -1.004433274269104, -0.9264962673187256, -0.6726599931716919, -0.72318035364151, -0.7652299404144287, -1.4932520389556885, -0.9444848299026489, -1.2743268013000488, -1.5887587070465088, -0.8176764845848083, -1.0424922704696655, -0.9119192361831665, -0.6575363278388977, -0.7394075989723206, -0.8731083869934082, -0.9372042417526245, -1.4448531866073608, -1.0886763334274292, -0.66777503490448, -1.2428807020187378, -0.8785650134086609, -0.795242428779602, -1.0575222969055176, -0.7117531299591064, -1.2147488594055176, -0.8854108452796936, -0.991144061088562, -1.3756966590881348], "epoch_fa_smiles": ["COc1ccccc1NC(=O)N1CCC[C@@H](c2ncccn2)C1", "Cc1nnc(NC(=O)CSCc2ccc(F)cc2)s1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)c2ccc(Cl)cc2N2CCOCC2)cc1Cl", "Fc1ccc(-c2nc(Cc3noc(-c4ccc(Cl)cc4)n3)no2)cc1", "C[C@@H]1CN(c2ccc(NC(=O)c3ccc(Cl)nc3)cc2)C[C@@H](C)O1", "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)[C@@H](C)C2)nn1", "O=C(CCc1ccc(F)cc1)Nc1nnc(-c2ccc(Cl)cc2)s1", "Cc1ccc(CNCc2ccc(Cl)cc2)cc1S(N)(=O)=O", "O=C(NC[C@H]1CCOC1)N1CCC[C@@H]1c1ccc(Cl)cc1", "O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCN(c2ccc(F)cn2)CC1", "CC(C)(C)C(=O)N1CCC[C@@H]1Cc1nc(-c2ccc(Cl)cc2)no1", "Cc1nnc(N2CCN(c3ccc(C(=O)N4CCCCC4)cn3)CC2)s1", "Cc1cccc(C(=O)N2CCC(c3nc(-c4ccccc4)no3)CC2)n1", "Cc1cccc(-n2ccc(C(=O)N3CCN(c4ccccn4)CC3)n2)c1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2n1", "O=C(NC[C@@H](O)c1ccccc1)c1nnc(-c2ccccc2)s1", "O=C(c1ccc(O)cn1)N1CCN(c2nnc(-c3ccccc3)s2)CC1", "Cc1cccnc1NC(=O)C(=O)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(N2CCN(C(=O)c3ccccc3-c3nnco3)CC2)nn1", "O=C(NCc1ccc2[nH]ncc2c1)Nc1ccc(Br)nc1", "Cc1ccc(C(=O)N[C@@H]2CCC[NH+](C)[C@H]2c2ccc(Cl)cc2)cn1", "O=C(NCc1nn[n-]n1)c1ccnn1-c1ccc(Cl)cc1", "CCc1cccc(N2CCC(NC(=O)c3ncnn3C)CC2)c1", "O=C(NCc1ccc(C(F)(F)F)cc1)N1CCCCCC1", "Cc1nn(CC2CCCC2)cc1C(=O)Nc1ncc(Cl)s1", "O=C(Nc1ccncc1)Nc1ccccc1N1CCOC1=O", "O=C(NCc1ccc(Cl)cc1)N1CCC[C@@H]1c1cc[nH]n1", "O=C(N[C@@H]1CCC[NH+]1Cc1ccc(Cl)nc1)N1CCCC1", "C[C@@H]1CN(c2ccc(NC(=O)c3cccc(Cl)n3)cc2)C[C@@H](C)O1", "Cn1cc(-c2noc(-c3ccccc3Cc3ccc(F)cc3)n2)cn1", "CC(C)c1nnc(CCSc2nnc(-c3ccccc3)s2)o1", "Cc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n[nH]1", "Cc1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)c(F)c1", "C[NH+]1CC[C@](C)(O)C1", "COc1ccccc1-c1noc(CN=C(O)CCc2ccc(Cl)cc2)n1", "CC(=O)Nc1ccccc1NC(=O)c1ccc(Cl)cc1", "O=C(Cc1ccc(F)cc1F)Nc1nnnn1-c1ccc(Cl)cc1", "Cc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)nn2)cc1C", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)N[C@@H]1CC[NH2+]C1", "CC(C)CNC(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "O=C(N[C@H]1CCC[C@@H]1Cc1ccc(Cl)cc1)c1conn1", "COc1ccc(C(=O)Nc2ccc(-c3ncccn3)cc2)cn1", "CCOc1ccc(Cn2cnnc2-c2ccc(Cl)cc2)cc1", "O=C(N[C@H]1CCN(c2cccc(Cl)c2)C1=O)c1ccc(Cl)nn1", "C[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1", "CC[C@@H]1COCCN1c1nnc(-c2cccc(F)c2)n1CCCC(C)(C)C", "O=C(c1noc(-c2ccc(Cl)cc2)n1)N1CCCC[C@H]1c1ccncc1", "C[C@@H]1C[C@@H](NC(=O)N2CCCC[C@@H]2c2ccc(Cl)cc2)C[C@H](C)O1", "O=C(NCc1ccc(Cl)cc1)c1ccsc1-c1nn[n-]n1", "O=C(c1cn(-c2ccc(Cl)cc2)nn1)N1CCN(c2ccccc2)CC1", "Cc1cccnc1C[NH+]1CCC([C@@H]2CCCCN2C(=O)C(C)(C)C)CC1", "NC(=O)c1snnc1-c1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1Br)c1cnnn1-c1ccc(Cl)c(Cl)c1", "O=C(c1ncccc1Cl)N1CCC[C@@H]1c1nc(-c2ccc(Cl)cc2)no1", "O=C(NCc1ccc(Cl)cc1)N1CCC[C@H]1c1ncn[nH]1", "O=C(NCc1nnnn1-c1ccc(Cl)cc1)c1cccs1", "O=C(c1ccnnc1)N1CCCC[C@H]1c1noc(-c2ccc(Br)cc2)n1", "O=C(NCc1nnc(-c2nn[n-]n2)s1)c1ccc(Cl)cc1", "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccc(Br)c(F)c1", "Cc1nnc(CNC(=O)c2cccc(-c3nn[n-]n3)c2)s1", "Cc1cnc(C(=O)Nc2nnc(C)n2-c2cccc(Cl)c2)c(C)n1", "O=C(c1ccc(Cl)cc1)N1CCN(c2nnc(-c3ccccn3)s2)CC1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(c1)CCO2", "C[C@H]1CCCN(C(=O)c2ccncc2)C1", "Cc1ccc(NC(=O)Nc2ccccc2-c2nn[n-]n2)o1", "Nc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1Cl", "COc1cccc(CNC(=O)c2cc3cc(Cl)sc3s2)n1", "O=C(NCc1nccs1)c1ccn(-c2ccc(Cl)cc2)n1", "O=CNC1CC[NH+](Cc2ccccc2)CC1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2=O)nn1", "NC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1", "O=C(c1nnnn1-c1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1", "Nc1cnccc1C(=O)N1CCC[C@H]1c1nnc(-c2ccc(F)cc2)o1", "COc1ccccc1CSc1nnc(-c2ccc(C)cn2)o1", "O=C(c1ccc(Cl)cc1)N1CCCC[C@H]1c1nnc(-c2ccccc2)o1", "Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)[C@H](C)C2)nn1", "O=C(N[C@@H]1CCC[NH+]1Cc1ccc(Cl)cc1)c1csnn1", "CC(C)(C)[C@@H]1CCCCN1C(=O)c1nnc(-c2ccc(Cl)cc2)o1", "Cc1ccc(CNC(=O)c2sccc2-c2nn[n-]n2)nc1", "O=C(NCc1nnc(C2CCCC2)o1)c1ccc(Cl)nc1", "CCc1ccc(NC(=O)Cc2nc(C3CCOCC3)no2)cc1", "O=C(Cc1nnnn1-c1ccc(Cl)cc1)Nc1cc(Br)ccc1Cl", "C[C@@H]1CN(C(=O)CSc2nnnn2-c2ccc(Cl)cc2)C[C@H](C)O1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C1CCC(C2CCCCCC2)C1", "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2=O)nn1", "O=C(N[C@@H]1CCS(=O)(=O)C1)c1csc(-c2ccc(Cl)cc2)n1", "CC(C)NC(=O)c1ccc(-c2nc3c(s2)CC(C)(C)C3)cc1", "CC(C)Oc1ccc(Cn2nnnc2-c2ccccc2)cc1", "O=C(N[C@@H]1CCS(=O)(=O)C1)c1nnnn1-c1ccc(Cl)cc1", "Cc1noc(C2CCN(C(=O)[C@@H]3CCCC[C@H]3c3ccccc3)CC2)n1", "Cn1cc(Cn2nccc2NC(=O)c2ccccc2)cn1", "Cc1ccc(C(=O)NC2CCN(c3cccc(Cl)c3)CC2)nc1C", "OCc1nc(-c2cccc(Cl)c2)no1", "CC(=O)N1CCCC[C@@H]1C(=O)NCc1ccc(Cl)cc1", "NC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cc1", "O=C(NC[C@H](O)C[NH+]1CCCCC1)c1cc(Cl)c2c(c1)OCCO2", "Cn1ncc(C(=O)NCc2ccc(Cl)cc2)c1CC#N", "Fc1ccc(C[NH+]2CCC[C@H]2c2nnc(-c3ccc(Cl)cc3)o2)nc1", "O=C(c1ccc(Br)nc1)N1CCC(c2nnc(-c3ccccc3)o2)CC1", "COc1ccc(N2CCN(C(=O)c3c(C)[nH+]c4ccccn34)CC2)cc1", "CN1CCN(c2ccccc2CNCc2ccccc2)CC1", "COc1ccccc1-c1nnc(SCc2ccc(Br)nc2)o1", "C[C@@H]1CCC[C@H]1C(=O)NCc1nnc(-c2ccccc2)o1", "O=C(NCc1ccc(Br)cc1)C1CCCC1", "Cc1cnc(NC(=O)NC[C@@H](C)c2nnc(C)s2)s1", "NC(=O)c1ccc(C(=O)NCc2ccc(Cl)nc2)cn1", "CC(=O)Nc1ccc(N2CCN(C(=O)[C@H](F)C(C)C)CC2)cc1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1C", "Cc1ccc(Cl)cc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "COc1ccnc(SCc2nnc(-c3ccc(Cl)cc3)o2)n1", "CC(C)(CC(N)=O)NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "CC1(C)CC2(CCN(C(=O)NCc3ccc(Cl)cc3)CC2)O1", "O=C(N[C@H]1CCC[NH+](Cc2ccccc2)C1)c1cccnc1Cl", "O=C(c1ccc(Br)cc1F)N1CCN(Cc2cccc(F)c2)CC1", "CC(=O)N1CCN(C(=O)NCc2cccc(Cl)c2)CC1", "Cc1nnc([C@@H](C)CC(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)o1", "C[C@H]1CCCC[C@@H]1[NH2+]Cc1nnnn1Cc1ccc(Cl)cc1", "Cn1ncc(C(=O)NCc2noc(-c3ccccc3)n2)n1", "Cc1cnc(-c2noc(-c3ccc(CN4CC[NH+](C)CC4)cc3)n2)s1", "CC(=O)N1CCC(C(=O)NCc2cccc(Cl)c2)CC1", "O=C(NCc1nn[n-]n1)N1CCC[C@H]1c1cccc(Cl)c1", "Cc1nnc(CNC(=O)N2CCC[C@@H]2c2ccccc2)s1", "COc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)cc1"], "t_gen": 44.328, "t_surrogate": 0.0, "t_oracle": 44.328, "t_ddpp": 5.111, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 450, "cumulative_ddpp_steps": 900, "wall_sec": 842.364, "elapsed_sec": 49.439}
{"epoch": 18, "f_star": 0.03920278698205948, "n_oracle_calls": 2356, "epoch_fa_scores": [-0.8889426589012146, -1.3588265180587769, -1.1356134414672852, -0.8143507838249207, -0.7367652654647827, -0.9691396951675415, -1.290719747543335, -0.7999163269996643, -1.1324129104614258, -0.8866565227508545, -0.9514355659484863, -0.37769293785095215, -0.5648151636123657, -1.0411310195922852, -0.6700234413146973, -0.8483039736747742, -0.6803032755851746, -0.46672168374061584, -0.5463846325874329, -1.5450124740600586, -0.9315524101257324, -0.9889642000198364, -0.594312310218811, -0.4682811200618744, -0.9857359528541565, -0.5755555033683777, -1.1164309978485107, -0.9172633290290833, -1.0931295156478882, -0.4826081097126007, -1.0306488275527954, -1.0082062482833862, -1.2768911123275757, -1.0122463703155518, -0.8842622637748718, -0.875725507736206, -0.7154388427734375, -0.4561849534511566, -1.7538570165634155, -0.7752381563186646, -1.0166923999786377, -0.8965783715248108, -1.2812451124191284, -0.8221609592437744, -0.8957653045654297, -0.8080872297286987, -1.2594716548919678, -1.1362742185592651, -1.210228443145752, -0.6827325820922852, -1.276604175567627, -1.0027337074279785, -0.9097144603729248, -0.5534024834632874, -1.0262489318847656, -1.143495798110962, -1.005386233329773, -0.8450908660888672, -1.2462787628173828, -1.3088905811309814, -0.6969631910324097, -0.6473926305770874, -0.61204993724823, -0.5197640061378479, -1.2811931371688843, -1.1631940603256226, -0.4525035321712494, -1.0127346515655518, -0.9561379551887512, -0.8114423751831055, -0.9973698854446411, -0.7270483374595642, -0.5010266304016113, -0.48764199018478394, -0.5093396306037903, -1.0077084302902222, -0.99964439868927, -0.4198630750179291, -1.0158724784851074, -0.5310875177383423, -1.0027501583099365, -0.733292281627655, -1.0700112581253052, -1.1685665845870972, -0.8060628771781921, -1.085612177848816, -0.6177288293838501, -0.5821779370307922, -0.6466608643531799, -1.0694379806518555, -0.7478516101837158, -0.8701760768890381, -0.7106292843818665, -1.1159759759902954, -1.2718745470046997, -0.9260321259498596, -0.5596551299095154, -0.6481992602348328, -0.8751370310783386, -0.5971952676773071, -0.9460049867630005, -0.8647767305374146, -0.7825751304626465, -1.2642816305160522, -0.7290486693382263, -1.0361994504928589, -0.6472620368003845, -1.0470335483551025, -1.495145559310913, -1.1445424556732178, -0.857469916343689, -1.0331761837005615, -0.8197616338729858, -0.8264176249504089, -0.9923085570335388, -1.052395224571228, -0.7801896929740906, -0.8272721171379089, -1.312121033668518, -0.45665451884269714, -0.3940636217594147, -1.1720794439315796, -0.9112655520439148, -0.8347851634025574], "epoch_fa_smiles": ["Cn1ncc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)n1", "NC(=O)C[NH+]1CCC[C@H]1C(=O)NCc1ccc(F)cc1", "Cn1cc(C(=O)N2CCC[C@@H]2Cc2ccc(Cl)cc2)cn1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "C[NH+]1CCN(c2ccccc2C(=O)Nc2ccncc2N)CC1", "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)nc1", "O=C(Nc1ccc(N2CCCC2)nc1)c1cc2ccccc2o1", "Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)N[C@H]1CC=CCC1", "Cc1cccnc1CNC(=O)C(C)(C)c1ccc(Br)cc1", "CC(C)(C)c1nnc(N2CCN(C(=O)C3CCc4ccccc43)CC2)s1", "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "C[C@H]1Cc2cc(CC(=O)N3CCC[C@@H]3c3ccccc3)ccc2O1", "CN(C)c1ccccc1OCc1nc2ccc(Cl)cc2n1C", "CC(=O)Nc1ccccc1C(=O)N1CCc2nccnc2C1", "O=C(Nc1ccc(Cl)c(I)c1)N1CCC[C@@H]1c1ncc[nH]1", "Cc1nnc(NC(=O)C2CCN(c3nnc(C)s3)CC2)s1", "Cc1nnnn1-c1ccccc1NC(=O)c1ccc(F)cc1F", "O=C1NC(=O)N1c1ccccc1CNc1ccccc1", "O=C(Nc1ccnn1-c1ccccc1)c1cnc2cccnn12", "CN(C)c1ncccc1C(=O)N1CCN(c2ccccc2)CC1", "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2cccc(Cl)n2)CC1", "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "Cc1ccnc(C(=O)N2CCC[C@@H]2Cc2nnc(C)s2)n1", "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)nn1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "Cn1cnnc1S(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1", "Cc1cn2c(N3CCN(C(=O)Cc4ccccc4Cl)CC3)cccc2n1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C(N[C@H]1CC12CCOCC2)c1ccccc1-c1ccccn1", "CSc1ccccc1C(=O)NCc1ncc(Br)s1", "O=C(N[C@H]1CCO[C@H](c2cccs2)C1)c1ccc2n[nH]nc2c1", "Cc1ccc(C(=O)N2CCN(Cc3ncc(C)s3)CC2)s1", "Cc1ccc(Cl)cc1N1CCN(C(=O)Cc2ccc(F)cc2)CC1", "Cc1ccc(CC(=O)N2CCN(c3cc(Br)nc(C)n3)CC2)cc1", "CC(=O)N1CCCC1c1ccccc1", "Cc1ccc(N2CCN(C(=O)Cc3ccc(Br)cc3)CC2)cc1C", "Cc1nc(-c2ccc(NC(=O)c3ccc(Br)s3)cc2)no1", "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2nnsc2c1", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Br", "Cc1noc([C@H]2CCCN2C(=O)Nc2ccc(F)cn2)n1", "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1)c1ccc(Br)s1", "O=C(COc1ccccc1Cl)N1CCC[C@H]([NH+]2CCOCC2)C1", "CCCC(=O)N[C@H]1CCCN(C(=O)Cc2cccnc2Cl)C1", "C[C@@H]1CCC[C@H](NC(=O)c2ccccc2N2CCCC2=O)C1", "Cc1nsc(C)c1C(=O)Nc1ccccc1-c1nc[n-]n1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1Cl", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)ns2)s1", "O=C(c1ccc(C2CC2)cc1)N1CCN(c2ccccn2)CC1", "O=C(c1cccc2nc[nH]c12)N1CCC[C@H]1Nc1ccccc1", "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "Cc1csc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)n1", "Cc1ccc(C[NH+]2CCN(Cc3ccccc3Cl)CC2)cn1", "CC(C)(C)c1ccccc1C(=O)N[C@@H]1CC12CCC2", "Cc1ccc2cccc(N3CCN(C(=O)Cc4cccnc4)CC3)c2n1", "Nc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)nc2ccccc12", "Cc1cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)nc(C)n1", "O=C(Cc1ccccn1)N1CCN(c2cc(Cl)c(O)c(Cl)c2)CC1", "CC(=O)N1CCC[C@H](NC(=O)Cc2ccc(Cl)cc2)C1", "O=C(Cc1ccccc1Cl)N1CCN(Cc2ccncc2)CC1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ncc(Cl)s1", "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2C)cc1", "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "O=C(N[C@@H]1CCN(c2cccs2)C1)c1ccc(Cl)c(Cl)c1", "Cn1cc(CN2CCN(C(=O)c3ccc(Br)s3)CC2)cn1", "CC(C)c1ncc(C(=O)N2CC[NH+](C(C)C)[C@@H](C)C2)cn1", "CC(C)(C)C(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Br)c2)CC1", "Cc1nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)ccc1Br", "N#Cc1ccccc1CC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "O=C(N[C@@H]1CCCN1c1ncc(Cl)nc1Cl)c1ccccc1O", "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2Br)CC1", "CCc1nc(C)c(C(=O)N2CCN(c3ccccc3Cl)CC2)s1", "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)nc1", "O=C(N[C@@H]1CCC[C@H]1c1ccc(Cl)cc1)c1ncc(Cl)s1", "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "C[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)nc1", "O=C(Nc1ccccc1-c1nn[n-]n1)N1CC[NH+]2CCC[C@H]2C1", "Cc1ccc(NC(=O)c2ccccc2N2CCCC2=O)cn1", "Nc1cccc(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1", "CC(C)([NH3+])C(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2Cl)CC1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "Cc1ccc(N2CCN(C(=O)CSCC(C)C)CC2)nn1", "Cc1n[nH]c(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "Cn1cc(N2CCC[C@H](NC(=O)c3ccc(Cl)s3)C2)cn1", "O=C(Nc1ccc(Br)cc1Cl)N1CCN(c2ncccn2)CC1", "CC1(C)COCC[C@H]1C(=O)NC1CCN(c2ncccn2)CC1", "C[C@@H](c1ccc(NC(=O)N2CCCCC2)cc1)C(C)(C)C", "Cc1nnc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)o1", "O=C(Cc1ccccc1)N1CCN(c2ncnc3cc(Br)ccc23)CC1", "CCC(CC)C(=O)N1CCN(C(=O)Cc2nc3ccccc3s2)CC1", "O=C(CCc1ccc(F)cc1)N1CCN(C(=O)C(F)(F)F)CC1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "C[C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)C1", "Cc1noc(C)c1[C@H]1CCCN1C(=O)Nc1cnn(C)c1", "Cc1nc(NC(=O)c2cccc(-n3ccnn3)c2)sc1C", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "Cc1ccc(CC(=O)N2CCN(c3nc(C)cc(C)n3)CC2)cc1", "CC[C@H](C(=O)N1CCN(C(=O)CCc2ccccc2)CC1)C(C)(C)C", "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)c(C)n3)CC2)cc1", "COCC(=O)N1CCN([C@@H]2C[C@@H]2c2ccc(Cl)cc2)CC1", "C[NH+]1CCCN(C(=O)Nc2ccccc2N2CCOCC2)CC1", "Cc1cccc(NCc2ccccc2N2CC[NH+](C)CC2)n1", "C[NH+]1CC[C@H](NC(=O)[C@H]2CCCN(c3ncc(Cl)s3)C2)C1", "O=C1CC[C@H](C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)N1", "CC(C)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCO2", "CC(C)CC(=O)N1CCC(NC(=O)c2ccccc2Cl)CC1", "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Br)cn1", "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)cc1C", "CC(C)[NH+]1CCC(NC(=O)Cc2ccc(F)cc2Br)CC1", "O=C(Cc1ccccc1)N1CCN(C(=O)c2cncs2)CC1", "Cc1ccc2nc(N3CCN(C(=O)Cc4ccccc4F)CC3)sc2c1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)nn2)CC1", "O=C(Cc1ccccc1)N1CCN(S(=O)(=O)c2cc(Cl)cs2)CC1", "Cc1ncc(C(=O)NC2CC[NH+]([C@@H]3CC[C@H](C)C3)CC2)s1", "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1"], "t_gen": 41.645, "t_surrogate": 0.0, "t_oracle": 41.645, "t_ddpp": 4.785, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 475, "cumulative_ddpp_steps": 950, "wall_sec": 888.795, "elapsed_sec": 46.431}
{"epoch": 19, "f_star": 0.03920278698205948, "n_oracle_calls": 2480, "epoch_fa_scores": [-1.196939468383789, -0.8294631838798523, -0.6995913982391357, -0.8473121523857117, -0.7234011292457581, -0.9314941167831421, -0.5306421518325806, -1.0311084985733032, -0.7148946523666382, -0.728418231010437, -0.9115155935287476, -0.5291681289672852, -1.227715015411377, -1.2187122106552124, -0.5354598164558411, -0.916982114315033, -0.8402854800224304, -0.4918462932109833, -1.0741634368896484, -1.216558575630188, -1.11580228805542, -1.1088975667953491, -0.9605273604393005, -0.905726969242096, -0.7323048114776611, -0.7883654832839966, -0.8295048475265503, -0.5252575874328613, -0.38596591353416443, -0.7256824374198914, -1.2471894025802612, -1.060268521308899, -0.876669704914093, -0.8297917246818542, -0.4693494141101837, -1.0274041891098022, -0.8810933828353882, -0.9338229298591614, -0.6886486411094666, -0.8919761180877686, -0.46625441312789917, -0.736267626285553, -0.6263793110847473, -1.7664421796798706, -0.8988734483718872, -0.4548226296901703, -0.5863197445869446, -0.9989454746246338, -0.8736712336540222, -0.6657673716545105, -0.6095806360244751, -0.5572947263717651, -0.6922573447227478, -0.7559759616851807, -0.821568489074707, -0.7672706246376038, -0.9091864824295044, -0.7928889989852905, -0.8039565086364746, -1.0369160175323486, -1.6703546047210693, -0.6534509062767029, -0.7097799777984619, -1.7142136096954346, -0.9386098384857178, -0.5634360313415527, -0.7349691987037659, -0.7543456554412842, -0.963840126991272, -0.6975162029266357, -0.9654609560966492, -0.7021806836128235, -0.9979575872421265, -0.29306912422180176, -1.173866629600525, -0.8962834477424622, -1.1539266109466553, -0.9123581051826477, -0.787350594997406, -1.0470831394195557, -0.654518723487854, -1.2150849103927612, -0.9381251335144043, -0.8825310468673706, -0.9366658926010132, -0.7325326204299927, -1.024476170539856, -0.795882523059845, -1.0258926153182983, -0.9531252384185791, -0.9119933843612671, -0.875838577747345, -1.570851445198059, -0.8253473043441772, -1.0788006782531738, -1.1171844005584717, -0.6619489789009094, -0.9573401808738708, -1.4575687646865845, -1.4467097520828247, -0.9213226437568665, -0.691433846950531, -1.2560268640518188, -0.9081403613090515, -0.6139404773712158, -0.8853671550750732, -0.8786566853523254, -1.524454116821289, -1.217114806175232, -0.565751314163208, -1.0388215780258179, -0.48507022857666016, -0.9571771025657654, -0.9996432662010193, -1.0274211168289185, -1.000694751739502, -0.9494722485542297, -0.9048640131950378, -0.7897674441337585, -0.768717885017395, -0.7573742270469666, -0.7244014739990234, -1.35317862033844, -1.3944941759109497], "epoch_fa_smiles": ["CC(C)(C)[C@H](O)CNC(=O)c1csc(-c2ccccc2)n1", "O=C(NCC[NH+]1CCc2ccccc2C1)c1ccc(F)cc1Cl", "Cn1nc(C(=O)NCc2ccc(Cl)nc2)c2cccnc21", "O=C(N[C@H]1CC[NH+]2CCC[C@@H]2C1)c1cccc(-c2nn[n-]n2)c1", "O=C(N[C@@H]1CCc2cn[nH]c2C1)c1csc(-c2cccnc2)n1", "Cc1cccnc1N1CCN(C(=O)N[C@H]2CCC[C@H](C)C2)CC1", "CN1CC(C(=O)N2CCN(c3ccc(Cl)nc3)CC2)Oc2ccccc21", "Clc1ccc(C[NH+]2CCC[C@H](c3nnc(C4CC4)o3)C2)cc1", "Cn1cc(C(=O)Nc2nc(-c3ccc(Br)cc3)ns2)cn1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1nc2ccccc2s1", "O=C(Nc1ccc(F)cc1F)[C@@H]1CCC[NH+](C2CCOCC2)C1", "Clc1cc(Cl)c(NCc2nc(-c3ccccc3)no2)cc1Cl", "Cc1ccc(C(=O)NC[C@H](O)Cc2cccc(Cl)c2)nn1", "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2)C1", "Cn1ccnc1[C@H]1CCCCN1C(=O)Nc1ccc(Cl)cc1Cl", "CC(=O)N1CCN(C(=O)c2ccc(-c3nncs3)cc2)CC1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccn3)C2)c(C)n1", "O=C(N[C@@H]1CCN(c2ncc(Cl)s2)C1)c1ccc(Cl)nn1", "O=C([C@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccn2)CC1", "C[C@H]1CCCN(C(=O)CNC(=O)c2cccc(Cl)c2)C1", "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(Cl)cc1O", "Cc1ccc(-n2nccc2NC(=O)c2ccn(C)n2)cc1", "CC1(C)Cc2nc(CNC(=O)N3CCCC3)sc2C1", "C[C@H]1CCC[C@H](NC(=O)Nc2ncc3c(n2)CCCC3)C1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)nc3)C2)s1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)nc3)cc2s1", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)o1", "Cc1nnc(-c2csc(NC(=O)c3ccc(Br)cc3)n2)s1", "Clc1cccc(-c2nsc(NCc3ccc(Cl)cc3Cl)n2)c1", "Cc1ccccc1NCc1nnc(-c2ccc(Cl)c(Cl)c2)o1", "C[C@H]1Cc2cc(CNCc3ccc(Cl)cc3)ccc2O1", "CC(C)[C@@H](C(=O)NCc1ccc(Cl)nc1)c1cccnc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)n1", "O=C(NC1CCCN(c2ccccn2)C1)c1ncc(Cl)nc1Cl", "O=C(N[C@@H]1CC[NH+](C2CCCCC2)C1)c1ccc2[nH]ncc2c1", "Cc1nnc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)s1", "O=C(Cc1ccc(Br)cc1)NCc1nnc2n1CCCC2", "O=C(N[C@@H]1CCC[NH2+]C1)N1CCC(c2ccc(Cl)cc2Cl)CC1", "CC1(C)CCN(C(=O)Nc2cccc(-c3nn[n-]n3)n2)C1", "Cc1nnc(NC(=O)N2CCC(c3nnc(C)s3)CC2)s1", "Cn1ncc(C(=O)Nc2nc(-c3ccc([O-])cc3)ns2)n1", "O=C(N[C@H]1CCCC[C@@H]1c1ccc(Cl)cc1Cl)C1CCCCC1", "COS(=O)(=O)c1ccccc1Cl", "Cc1nc(N)ccc1C(=O)N[C@H]1CCCN(c2ccccc2)C1", "Cc1nc2c(s1)CC[C@@H](C(=O)NCc1ccc(I)cn1)C2", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "Cn1ccc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)n1", "Cc1ncc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "O=C(NCc1noc2c1CCCC2)c1ccc(Br)c(F)c1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC(c2ncccn2)CC1", "Cn1ccnc1N1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1", "CC(C)C(=O)N1CCC[C@H](NC(=O)c2ccc(Cl)cc2Cl)C1", "O=C(c1ccccc1[O-])N1CCC(Nc2ccc(Cl)nn2)CC1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1nc(-c2ccccc2)cs1)c1ccn2nnnc2c1", "O=C(Nc1cccnc1Cl)N1CCN(c2ccc(F)cc2)CC1", "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "Cc1nnc(N2CC[NH+](Cc3ccc(N(C)C)cc3)CC2)s1", "O=C(CC1CCN(c2ncccn2)CC1)Nc1ccc(Cl)nc1", "SCc1ccc(Cl)cc1Cl", "Cn1c(NCc2cccc(Cl)c2)nnc1-c1ccc(Cl)cc1", "Cn1nc(-c2ccc(Cl)cc2)nc1SCc1ccc(Cl)cc1", "NCc1ccc(Cl)c(Cl)c1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(C)n1", "O=C(N[C@H]1CCCC[C@H]1c1nn[n-]n1)c1cnc2n1CCCC2", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "O=C(NCc1ccc(F)c(Br)c1)[C@@H]1C[C@H]2CCCC[NH+]2C1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)nc1", "CC1CCN(C(=O)CNC(=O)c2ccc(Br)nc2)CC1", "COc1ccc(Cl)cc1C(=O)Nc1cc(Br)c(Cl)cc1Cl", "O=C([O-])C[NH+]1CCC[C@H](NC(=O)c2ccc(Cl)nc2)C1", "Cn1cnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)n1", "Clc1cnc(NCc2ccccc2)c(Cl)n1", "O=C(NC1CCN(c2ccccc2F)CC1)c1cncc(Cl)c1", "Cn1nccc1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O", "CC1(C)C[NH+](CCNC(=O)c2ccc(Cl)cc2Cl)CCO1", "Nc1ccc(C(=O)NCc2nc3ccccc3s2)c(Cl)n1", "O=C(NCc1cccnc1)[C@H]1CCc2cc(O)ccc2C1", "[NH3+][C@H]1CCCC[C@@H]1NC(=O)N1CCCC[C@@H]1c1ccc(Cl)cc1", "O=C(Nc1ncccc1O)N1CCCC[C@H]1c1ccc(Cl)cc1", "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)cc3)C2)s1", "CC(=O)N1CCC(NC(=O)c2ccc(Cl)c(N)c2)CC1", "Clc1ccc(C[NH2+]C2CCN(c3ncc(Br)cn3)CC2)cc1", "C[C@H]1CCCN(c2ccccc2NC(=O)c2cccnc2O)C1", "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "COc1ccc(C(=O)N[C@H]2CCCN2CCCO)cc1", "Cc1ccc(CNc2cc(-c3ccccc3)nc(C)n2)nn1", "Nc1ccc(CC(=O)NCc2nc3ccccc3s2)cc1", "Cc1nnc(N2CC[C@H](NC(=O)Cc3ccccc3)C2)s1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "Cc1ccc(C(=O)NCc2ccc3c(c2)CCCN3)nn1", "O=C1Cc2ccc(C(=O)NC[C@@H]3CCCCO3)cc2N1", "Cc1ccc(CNC(=O)N2CCC3(CCCCC3)C2)cn1", "Cc1nc([C@H]2CCCN2C(=O)Nc2ccc(Cl)nc2)no1", "Cc1cnc(-c2nnn(C)c2NC(=O)N2CCCCC2)s1", "Cc1ccc(CC(=O)N2CC[NH+](CC3CCCCC3)CC2)cn1", "Cc1cc(C)nc(N(C)CC(=O)Nc2ccc(F)cc2)n1", "O=C(N[C@H]1CCCN(c2ncccc2Cl)C1)c1ccc(Cl)cn1", "Cc1ccncc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2ccns2)CC1", "O=C(O)CN1CCC(NC(=O)c2cccc(Cl)c2)CC1", "CC1CCCN(C(=O)CNC(=O)c2ccc(F)cc2)C1", "Cn1ccnc1[C@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1", "Cn1cc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cn1", "Cc1c(C(=O)Nc2ccc(Cl)cc2Cl)nnn1-c1ccccc1", "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)nn1", "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)nc2)C1", "C[C@@H]1CCCCN1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "O=C(N[C@H]1CC[C@@H](F)C1)c1cnn(-c2ccc(Cl)cc2)c1", "Cn1ncc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "Nc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2Cl)cn1", "Cc1ccc(C(=O)Nc2cc(C)nn2-c2nccs2)nn1", "O=C(Nc1ccc2nnnn2c1)c1ccc(-c2nn[n-]n2)cc1", "C[C@H]1CN(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)CCCO1", "C[C@@H](CNC(=O)N1CC[NH+](C)CC1)Cc1ccc(Cl)cc1"], "t_gen": 39.117, "t_surrogate": 0.0, "t_oracle": 39.117, "t_ddpp": 5.004, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 500, "cumulative_ddpp_steps": 1000, "wall_sec": 932.917, "elapsed_sec": 44.121}
{"epoch": 20, "f_star": 0.03920278698205948, "n_oracle_calls": 2604, "epoch_fa_scores": [-0.8627251386642456, -0.9828665256500244, -0.5928142666816711, -1.4263356924057007, -0.9449346661567688, -0.9254595637321472, -0.801284909248352, -0.8948887586593628, -0.7229967713356018, -0.7246171236038208, -1.0377552509307861, -1.0256742238998413, -1.212315320968628, -1.0055981874465942, -0.891508162021637, -0.9562126398086548, -0.6971679329872131, -1.6794809103012085, -1.390397071838379, -1.4885544776916504, -0.580213725566864, -0.800054669380188, -1.3678447008132935, -1.2788804769515991, -1.160681962966919, -1.5042566061019897, -0.7333910465240479, -0.904194712638855, -1.3390971422195435, -0.6218805909156799, -0.932303249835968, -0.9092627167701721, -0.8864890933036804, -0.7410105466842651, -0.5121826529502869, -0.7011994123458862, -1.0768511295318604, -1.516082525253296, -0.738154947757721, -0.8136891722679138, -0.7359656691551208, -1.4790103435516357, -0.57053142786026, -0.8335222601890564, -1.1048041582107544, -0.8498532176017761, -0.9375199675559998, -0.8254944682121277, -1.2335197925567627, -0.960254967212677, -0.9770972728729248, -0.843834400177002, -0.8927186727523804, -0.841876208782196, -1.2733523845672607, -0.5788664221763611, -0.6063343286514282, -0.9741781949996948, -0.8798450231552124, -0.8584724068641663, -0.9846670627593994, -1.5074288845062256, -0.8423199653625488, -1.510598063468933, -1.0141862630844116, -0.7843964099884033, -0.8525106310844421, -1.173944115638733, -1.0068774223327637, -0.7929943799972534, -0.992553174495697, -1.3882607221603394, -1.1611112356185913, -1.147796392440796, -0.9832510352134705, -0.8929266333580017, -0.4566287100315094, -0.8244109749794006, -1.2370991706848145, -0.7901380062103271, -0.9765810370445251, -0.7485653162002563, -0.8953522443771362, -0.7069750428199768, -0.7286170721054077, -1.2170360088348389, -0.9078416228294373, -0.8493489027023315, -0.6954027414321899, -0.8092782497406006, -0.9609860181808472, -0.7795253396034241, -0.9855248332023621, -1.0131036043167114, -0.8098167181015015, -0.86780846118927, -1.0269664525985718, -1.0930771827697754, -1.014819622039795, -1.0604206323623657, -0.8538861870765686, -0.7805221676826477, -0.8214296698570251, -0.7303785085678101, -0.8223410844802856, -0.653895378112793, -0.899253785610199, -0.597936749458313, -0.6338136196136475, -1.1360231637954712, -1.25171959400177, -1.0793323516845703, -0.6399517059326172, -1.1372530460357666, -0.6406959295272827, -0.9529224038124084, -1.445208191871643, -0.8437376022338867, -0.9354490041732788, -0.71220862865448, -0.27180466055870056, -0.6706622242927551, -0.4361514747142792, -0.8766574859619141], "epoch_fa_smiles": ["O=C(Nc1ncccc1F)N1CCN(c2ccc(F)cc2)CC1", "C[C@@H]1COCCN1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1nc(Cl)ccc1C(=O)Nc1ccc(C(F)(F)F)nc1", "CC(C)CCC(=O)N1CCC(NC(=O)c2ccccc2)CC1", "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "Cc1cccnc1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(O)cc2)CC1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Br)nc1", "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(F)cc1Cl", "O=C(N[C@H]1CCCN(c2ccccn2)C1)c1ccc(Cl)cc1Cl", "O=C(CCc1ccccc1)Nc1nc(-c2ccccc2Cl)cs1", "O=C(Cc1ccc(Cl)cc1)NCc1noc2c1CCCC2", "Cn1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)cn1", "Cc1ccc(NC(=O)c2ccc(-c3ccccn3)cc2)c(C)n1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1cccnc1Cl", "CN1CCN(c2ccc(C(=O)Nc3ccccc3F)cn2)CC1", "C[NH+]1CCC(NC(=O)Nc2nc3ccc(Br)cc3s2)CC1", "CC[C@@H](C)C(=O)Nc1ccc(Cl)cc1", "Cc1ncccc1CC(=O)N1CCN(Cc2ccccc2)CC1", "O=C(Cc1ccc(N2CCCC2=O)cc1)NC1CCOCC1", "O=C(Nc1nccnc1Cl)N1CCC[C@H](c2ccc(Cl)cc2)C1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Br)cc1", "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "CN(C)c1ccc(NC(=O)CCc2ccc(Br)cc2)cn1", "CCCCC(=O)N1CCC(C(=O)Nc2cccc(Cl)c2)CC1", "Nc1cccc(C(=O)NCC2CCCC3(CCCC3)C2)c1", "CC(C)(C(=O)Nc1cccc2[nH]c(=O)[nH]c12)c1cccc(Br)c1", "O=C(Nc1cn2ccccc2n1)N1CCC(c2nccs2)CC1", "Cc1cccc(C(=O)NC[C@@](C)(O)c2ccc(Br)cc2)c1", "Cc1ncsc1C(=O)Nc1nnc(-c2cccc(F)c2)s1", "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2cccc(Cl)c2)cn1", "O=C(Nc1ccc(Cl)cc1O)N1CCC(c2ccccn2)CC1", "O=C(Nc1ccc(Cl)nc1)c1ccc(N2CCCC2=O)nc1", "Cc1ccnc(N2CCN(C(=O)Nc3ccccc3Br)CC2)n1", "Cc1nc2ccccc2n1[C@@H](C)C(=O)N1CCN(c2ccccn2)CC1", "O=C(CCc1ccc(Cl)cc1)N1CCC(c2nnc3ccccn23)CC1", "Cc1cc(NC(=O)Cc2nccs2)n(C2CCCCC2)n1", "O=C(CC1CCCCC1)NC[C@@H](O)Cc1ccc(Cl)cc1", "Cn1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cn1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cn1", "Cc1ccc(C(=O)N[C@H]2CCCN2c2nnc(C)s2)cn1", "CCS(=O)(=O)N1CCC(NCc2ccc(Br)cc2)CC1", "Cc1nnc(N2CCC[C@@H]2NC(=O)c2ccc(Cl)nc2)s1", "Clc1ccnc(N2CCC(NCc3ccc(Br)cc3)CC2)n1", "O=C(NC1CCNCC1)N1CCCC[C@H]1c1ccccc1Cl", "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(Cl)c2)CC1", "Cc1cc(Cl)ccc1NC(=O)Nc1ccc2c(c1)CCN2", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "CC(=O)N1CCC[C@H](NC(=O)Cc2ccc(Cl)cc2)C1", "O=C(Cc1ccc(Br)cc1Cl)NCCc1ccc(F)cc1", "O=C1CCCCN1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "Cn1nc(CNC(=O)c2ccc(Cl)cn2)c2ccccc21", "Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)c(Cl)c1", "CC1(C)C[C@H]1NC(=O)N1CCN(c2cccc(Cl)n2)CC1", "COc1ccc(C(=O)NC2(C)Cc3ccccc3C2)cn1", "O=C(Nc1ccc(Cl)cc1O)c1cnc(N2CCCC2)c(Cl)c1", "O=C(N[C@H]1CCCN(c2ncccn2)C1)c1ccc(Cl)cc1Cl", "[NH3+]c1ccccc1C(=O)NC1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccn2n1", "Cc1ccc(C(=O)N[C@@H](C)Cc2cccc(Cl)c2)c(C)n1", "O=C(CCc1ccc(F)cc1)NCc1ccc(Cl)cc1Cl", "O=C(CCc1ccccc1)N[C@H]1CCCO[C@H]1c1cccnc1", "Cc1ccc(C(=O)N[C@H]2CCCN2c2nnc(C)s2)cc1", "CCCS(=O)(=O)Nc1ccc(C(=O)N2CCCCC2)cn1", "Cc1ccc(C(=O)NCc2ccc3nc(C)[nH]c3c2)nc1", "C[C@@H]1C[C@H](NC(=O)Nc2ccccc2Br)CCc2ccccc21", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "CC1CCCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)nn1", "Nc1nccnc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "O=C(NC[C@@H]1CCC2(CCOCC2)C1)c1ccc(Cl)nc1", "O=C(COc1ccc(F)cc1)Nc1nc2ccccc2s1", "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1cccnc1Cl", "C[C@@H](CC(=O)NCc1ccc(Cl)nc1)c1cccc(Cl)c1", "C[C@H]1CC[C@@H](c2ccccc2)CN1C(=O)Nc1ccc(Cl)nc1", "Cc1ccc(C(=O)N[C@H](C)c2cccc(Cl)c2Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1)c1cc(N2CCCCC2=O)ns1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cn1", "Nc1cnc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(Cl)c1", "C[NH+]1CCC(NC(=O)N2CCN(c3ccccc3Cl)CC2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccc2Cl)CC1", "C[C@H]1CCCN(C(=O)NCc2nn(C)c3cccnc23)C1", "Cc1cc(NC(=O)c2nc3ccccc3s2)n(C2CC2)n1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl", "O=C(Nc1ccc(Cl)nn1)c1ccc(N2CCCC2=O)cc1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "Cc1nnc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)s1", "Cc1ccc(C[C@H](C)NC(=O)c2ccc(Cl)nc2C)cc1", "Cc1ncncc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "O=C(Nc1ccc(Cl)nc1)C(=O)Nc1ccc(Br)cn1", "Cc1ccc(CCC(=O)N2CCN(C(=O)C(F)(F)F)CC2)cc1", "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1cccnc1F", "Cc1cc(C(=O)Nc2cnn(C)c2-c2ccccc2)ns1", "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2cccc(Cl)c2)n[nH]1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "Bc1ccc(-n2nc(C)cc2C(=O)NC2CCCC2)cc1", "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Cc1nnc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)s1", "O=C(Nc1nc2ccccc2s1)c1cccc(-c2nn[n-]n2)c1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)N1CCOCC1", "Nc1ncccc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1", "O=C(Nc1nsc2ccccc12)c1ccc(N2CCCC2)nc1", "O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)c1ccc(Cl)cc1F", "Cn1cc(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)cn1", "O=C(Nc1ccc(I)cc1Cl)N1CCN(c2ncccn2)CC1", "O=C(Nc1nc2cnccc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1cccc(C(=O)Nc2ccc(N3CCCC3=O)nc2)c1", "O=C(Cc1ccc(Cl)cc1)NC1CN(c2ccccn2)C1", "CC(C)C[NH+]1CCC(NC(=O)Cc2ccc(Cl)nc2)CC1", "Cc1nc2c(s1)CCN(C(=O)NCc1ccc(Cl)nc1)C2", "Cn1cc(C(=O)Nc2cnn(-c3cccc(Cl)c3)c2)cn1", "Cc1c(Br)ccnc1NC(=O)N1CCC(c2ccccn2)CC1", "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "O=C(Nc1nn[n-]n1)c1ccc(Cl)cc1", "Cc1nn(C)c2ncc(C(=O)NCC3CCCCC3)cc12", "Cc1ccc(C(=O)N[C@@H](C)[C@@H](C)c2ccc(Cl)cc2)cn1", "Cc1ccc(-n2ncnc2C(=O)Nc2nnc(C)s2)cc1", "Cc1nccnc1NC(=O)c1cn(-c2ccc(Cl)cc2Cl)nn1", "Cc1noc(-c2nc(NC(=O)c3ccc(Cl)nc3)ns2)n1", "Cn1nncc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1"], "t_gen": 41.853, "t_surrogate": 0.0, "t_oracle": 41.853, "t_ddpp": 4.661, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 525, "cumulative_ddpp_steps": 1050, "wall_sec": 979.432, "elapsed_sec": 46.514}
{"epoch": 21, "f_star": 0.03920278698205948, "n_oracle_calls": 2728, "epoch_fa_scores": [-0.6343162059783936, -0.7874158620834351, -0.9840555787086487, -0.9029058814048767, -0.6975303292274475, -0.6335940361022949, -1.0686770677566528, -0.9501528143882751, -0.8708112835884094, -1.0814231634140015, -0.6428190469741821, -1.1343789100646973, -0.6344622373580933, -0.971839427947998, -0.7037840485572815, -0.9707870483398438, -0.9351162910461426, -1.0823808908462524, -0.9857253432273865, -0.8709306716918945, -1.3208911418914795, -0.6711753606796265, -0.786399781703949, -1.0523370504379272, -1.1038250923156738, -0.8964745402336121, -0.8539006114006042, -0.8255513906478882, -1.0011985301971436, -1.2706691026687622, -0.6758098602294922, -0.8136650919914246, -0.8477264642715454, -1.1349318027496338, -1.0122394561767578, -0.6917509436607361, -0.8410622477531433, -1.0878559350967407, -0.718082845211029, -0.9647312164306641, -0.9150731563568115, -0.6401663422584534, -0.9820701479911804, -0.8989997506141663, -0.9175342321395874, -1.0827915668487549, -0.8014451265335083, -0.911475419998169, -0.8119478821754456, -0.9373361468315125, -0.9811093807220459, -0.7608749270439148, -1.3771392107009888, -0.6303524374961853, -0.9636052846908569, -0.8814038634300232, -0.8389666676521301, -0.9551756978034973, -0.9660943150520325, -1.4509860277175903, -1.2056161165237427, -0.5725019574165344, -0.827133059501648, -0.9867327213287354, -0.9742637872695923, -0.8401501178741455, -1.143988847732544, -0.6898899078369141, -0.8171126246452332, -1.1411052942276, -0.9490024447441101, -0.7488711476325989, -0.9335629343986511, -0.9382117986679077, -0.49408334493637085, -1.2576574087142944, -0.6761146783828735, -1.2221757173538208, -1.022434115409851, -1.2514598369598389, -0.9820432662963867, -0.8212133049964905, -0.5719114542007446, -0.52923983335495, -1.3070731163024902, -0.4213627874851227, -0.7251179814338684, -0.9734386801719666, -0.9634199142456055, -0.6051476001739502, -0.9812156558036804, -1.3052376508712769, -0.7395463585853577, -0.5936442017555237, -0.45116865634918213, -1.1484005451202393, -0.84466952085495, -0.49945810437202454, -0.778111457824707, -0.8606072664260864, -0.9342066049575806, -0.7764145135879517, -0.8385699987411499, -1.092617392539978, -1.2083998918533325, -0.6068559288978577, -1.5275259017944336, -0.9052621126174927, -0.8670520186424255, -1.2103639841079712, -0.9576802253723145, -1.183003306388855, -1.1669962406158447, -1.1812824010849, -1.013403058052063, -1.4806820154190063, -1.0736037492752075, -1.3043185472488403, -0.7653279900550842, -0.8495829105377197, -0.6155876517295837, -0.6835328936576843, -1.11289644241333, -0.9768940210342407], "epoch_fa_smiles": ["Cc1nc(C)c(C(=O)NC2CC[NH+](CC(F)(F)F)CC2)s1", "O=C(NC1CCN(c2cc(F)ccc2Cl)CC1)c1ccccn1", "Cc1ccc(C(=O)NCc2ccc3c(c2)CCN3)c(Cl)c1", "COc1cccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)c1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "Cn1nnc2cc(NC(=O)Nc3cccc(Br)n3)cnc21", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1cccc(Cl)n1", "Cc1ncc(C(=O)N2CCC[C@@H](C[C@@H]3CC[NH+](C)C3)C2)s1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1O", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1cccc(Cl)n1", "O=C(NCc1ncc(F)cn1)c1c[nH]c2ccc(Br)cc12", "CC1CC(NCc2ccccc2)CCN1c1ccc(Cl)cc1", "Cn1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)nc1", "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCCCC1", "O=C(Nc1ccc(Cl)cn1)N1CCC(c2ccccc2Cl)CC1", "Cn1cnc2cc(NC(=O)N[C@@H]3CCC[C@H](F)C3)ccc21", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "C[C@@H]1CN(Cc2nnc(Cc3ccccc3)n2C)C[C@H](C)O1", "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)nc1", "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1Cl)c1cccc(Cl)c1", "CC(C)c1ccc(NC(=O)NC2CCCC2)nn1", "Cn1ncc(NC(=O)c2ccc(Br)cn2)c1-c1nccs1", "Cn1nnc2cc(NC(=O)Nc3ccc(Cl)nc3)ccc21", "Cc1ccc(NC(=O)N2CC[NH+](CC(C)C)[C@@H](C)C2)cn1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1F", "C[C@@H]1CCCC[C@H]1NC(=O)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "COc1cccc(N2CCN(C(=O)c3ccc(C)nn3)CC2)n1", "CC(C)CC(C)C(=O)NCc1ccc(-c2nn[n-]n2)cc1", "CCCCC(=O)N1CCC(NC(=O)c2cccc(Cl)c2)CC1", "O=C(Nc1nc2ccc(Cl)cc2s1)N[C@@H]1CCC[C@H](F)C1", "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1)c1ccccc1I", "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)c1cnc2ncsc2c1", "CC(C)CC(=O)N1CCCCC1NCc1ccc(Cl)cc1", "O=C(N[C@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)nn1", "O=C(c1cnccc1F)N1CCC(Cc2ccc(Cl)cc2)CC1", "Nc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cn1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccncc1Br", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)cn1", "Cc1cnc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "Cc1ccc(C(=O)NCc2nc3ccc(Br)cc3s2)cn1", "Cc1cccc(NC(=O)Nc2cccc3onc(C)c23)n1", "Cc1noc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)n1", "COc1cccc(C(=O)Nc2nc(C)c3n2CCCC3)c1", "Clc1ccc(CN2CCC(Nc3cccc(Cl)c3)CC2)cc1", "O=C(Nc1ccc(Cl)cc1)N1CC[NH2+]C[C@H]1c1ccccc1Cl", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "Nc1cccnc1C(=O)Nc1ccc(-c2ccc(Cl)nc2)cc1", "CCC1CCN(C(=O)[C@H]2CCCN(c3ccc(Cl)cc3)C2)CC1", "Nc1cccc(C(=O)NC2CCN(c3ccccc3F)CC2)c1", "O=C(Nc1n[nH]c2c1CCCC2)c1ccc(-n2ccnn2)cc1", "O=C(NC1C[NH+](Cc2ccc(Br)cc2)C1)C1=CCCC1", "Cn1c(CNc2cccc(Cl)c2)nnc1-c1ccc(Cl)cc1", "C[C@H]1C[NH2+]CC[C@@H]1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(-c2ccc(Cl)cc2F)cc1)c1ccccn1", "C[C@@H]1CCCCN1c1cccc(C(=O)Nc2ccc(N)nn2)c1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)n1", "OC(=NC1=NN=C1CNCc1ccccc1Cl)C1CCCCC1", "O=C(NCc1ccc(Cl)nc1)N1CCOC2(CCCC2)C1", "O=C(NCc1ccc2c(c1)OCCO2)c1cccc(Cl)c1", "Cc1n[nH]c(C)c1C(=O)NCc1ccc(Cl)c(Br)c1", "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "O=C(NC[C@H]1COc2ccccc2O1)c1nc2ccccc2s1", "CCCCC(=O)N1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "O=C(Nc1ccc(F)cc1Cl)c1cccc(N2CCOCC2)n1", "Cc1ccccc1C(=O)Nc1cccc(N2CC[NH+](C)CC2)c1", "O=C(Nc1nc2ccccc2s1)N1CCC[C@H](c2nc[n-]n2)C1", "CC(C)N1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "O=C(c1ccc(Cl)cc1O)N1CCC[C@H](C[NH+]2CCOCC2)C1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)n1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "C[NH+]1CCN(c2ncccc2NC(=O)c2ccccc2F)CC1", "Cc1ncncc1C(=O)N[C@H]1CCO[C@@H](c2ccc(F)cc2)C1", "O=C(Nc1n[nH]c2c1CCCC2)c1ccc(-c2nn[n-]n2)cn1", "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)nc2)cc1", "O=C(Nc1ncccc1I)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Br)cc1)C1(c2ccc(F)cc2)COC1", "Cc1ncccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "C[C@@H]1CCCN(C(=O)c2ccc(SCC(N)=O)cc2)C1", "C[NH+]1CCN(C(=O)Nc2ccc(Cl)c(C(N)=O)c2)CC1", "O=C(N[C@H]1CCCN(c2ccccc2Cl)C1)c1ccc(Cl)nc1", "O=C(Nc1ccc(Br)nc1Cl)c1cccc(C(F)(F)F)c1", "O=C(Nc1nnc(-c2ccc(Cl)s2)s1)c1ccc(F)cn1", "CCOc1ccc(NC(=O)c2cnc(Cl)s2)cn1", "CC1Cc2cc(C(=O)Nc3ccc(Cl)cc3Cl)ccc2NC1=O", "Cn1c(NCc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nc2cc(C(=O)NCc3ccc(O)cc3)ccc2s1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)cn1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1", "O=C(NC[C@@H](O)Cc1cccc(Cl)c1)c1ccc(F)nc1", "Cc1csc(N2CC[C@@H](NC(=O)c3ccc(Cl)nc3)C2)n1", "O=C(Nc1nc2cccnc2s1)c1cccc(-c2nn[n-]n2)c1", "O=C(Nc1nnc(-c2ccc(Cl)s2)s1)c1ccc(Br)nc1", "Cc1ccccc1C(=O)NC1CCN(c2ccc(O)cc2)CC1", "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "Cc1nnnn1-c1ccc(NC(=O)c2ccc(F)cc2Br)cc1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1cc(Cl)ccc1Cl", "Cn1cc(-c2nc(C(=O)Nc3cccc(Cl)c3)cs2)cn1", "O=C(Nc1ccc(Cl)cc1N1CCCC1=O)C1CCCCC1", "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1cccc(-c2nn[n-]n2)c1", "O=C(Nc1cccnc1Cl)N1CCN(c2cccc(Cl)c2)CC1", "CCCCNC(=O)N1CC[NH+](C(C)(C)CC(F)(F)F)CC1", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(NC[C@@H]1CC12CCCCC2)[C@@H]1CC[C@@]2(CC[NH2+]C2)C1", "Cc1ccc(C(=O)N[C@@H]2CC[NH2+]C[C@H]2c2ccccc2)c(Cl)c1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)NC2CCN(CC(C)(C)C)CC2)cn1", "C[C@@H]1CCCCN1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "O=C(NCC(O)=NCCN1CCCCC1)c1ccc(Cl)nc1", "O=C(Cn1cnc2ccc(Br)cc21)NCc1ccccc1", "Nc1ccc(CNC(=O)c2ccc3c(c2)CCCC3)cc1", "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "O=C(CCc1ccccc1F)N1CC[NH+](C[C@H]2CCCO2)CC1", "C[C@@H]1CCCN(C(=O)Nc2ccc(N3CCOCC3)cc2)[C@@H]1C", "C[C@@H]1CCCN(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)C1", "Cc1cnc(NC(=O)c2ccccc2N2CCCCC2)c(C)n1", "O=C(NC1CCCCC1)[C@@H]1CCCN1c1nc2ccccc2s1", "C[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccnc(Cl)c1Cl", "O=C(Nc1ncccn1)[C@@H]1CCCCN1c1ccc(Cl)cc1Cl", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)[O-])cn1"], "t_gen": 40.965, "t_surrogate": 0.0, "t_oracle": 40.965, "t_ddpp": 4.877, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 550, "cumulative_ddpp_steps": 1100, "wall_sec": 1025.275, "elapsed_sec": 45.841}
{"epoch": 22, "f_star": 0.03920278698205948, "n_oracle_calls": 2852, "epoch_fa_scores": [-0.8803064823150635, -1.2177340984344482, -0.7819085121154785, -0.9562736749649048, -0.7632383704185486, -1.0062686204910278, -0.3853321671485901, -1.27835214138031, -0.9498960971832275, -0.845279335975647, -0.6640369296073914, -0.9732567071914673, -1.0983303785324097, -0.685965895652771, -0.6034188866615295, -0.36586299538612366, -0.6023907661437988, -0.6036863923072815, -0.7326121926307678, -0.722175121307373, -0.972006618976593, -0.7094654440879822, -0.6463448405265808, -0.8141853213310242, -0.9837451577186584, -0.9823305010795593, -0.7517856955528259, -1.0507302284240723, -1.0138623714447021, -0.8698126077651978, -1.6935489177703857, -0.8367936611175537, -1.521014928817749, -0.6736716628074646, -0.6248124837875366, -0.6214672923088074, -0.6056639552116394, -0.6037718057632446, -1.038678765296936, -1.1216404438018799, -0.9864737391471863, -0.7306885719299316, -1.3369596004486084, -1.1463905572891235, -0.6747922301292419, -0.8688620924949646, -0.8730666637420654, -1.1287189722061157, -0.8815897703170776, -0.4569275677204132, -0.900249719619751, -0.4127064049243927, -0.9038060903549194, -1.0622957944869995, -1.0009492635726929, -0.990714430809021, -0.9630884528160095, -0.7176443338394165, -1.0530812740325928, -1.1852059364318848, -0.616153359413147, -0.7836574912071228, -0.9179863929748535, -0.837988555431366, -0.31906265020370483, -0.9932028651237488, -0.8865553140640259, -0.8841044306755066, -0.72819983959198, -0.6925495862960815, -0.5873682498931885, -1.2076994180679321, -1.3341690301895142, -0.6312089562416077, -1.2869534492492676, -0.7804110646247864, -0.7386445999145508, -0.717724084854126, -0.9447296857833862, -0.8428691625595093, -1.2447606325149536, -1.0792239904403687, -0.9821524620056152, -0.7059950232505798, -0.793582022190094, -1.5308395624160767, -0.8111207485198975, -0.7798210382461548, -0.7478111982345581, -1.039243221282959, -0.7984840273857117, -0.9338855743408203, -0.7852921485900879, -0.7288935780525208, -0.8008943200111389, -0.944560170173645, -1.0815808773040771, -0.7987655997276306, -0.643992006778717, -0.6973139643669128, -0.8290322422981262, -0.7623339295387268, -0.8250086307525635, -0.8754143118858337, -0.8393020033836365, -1.3928462266921997, -0.9754763841629028, -0.5651924014091492, -0.985373854637146, -0.9860025644302368, -0.7228301167488098, -0.9323092103004456, -0.7162694931030273, -0.8470510840415955, -0.9573209285736084, -0.8669339418411255, -0.7716208696365356, -0.9619470834732056, -0.9905145764350891, -0.9226149320602417, -1.0091221332550049, -0.8625210523605347, -0.6965637803077698, -0.9447217583656311], "epoch_fa_smiles": ["O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2", "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)o1", "Cc1nccnc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Brc1cccc(CN2CC(c3noc(-c4ccsc4)n3)C2)c1", "Cn1nc(-c2cccc(F)c2)cc1NC(=O)c1ccccc1Cl", "CC[C@@H]1CN(C(=O)Nc2ccc3c(c2)CCC3)CC[NH+]1C", "Cc1nc(Cl)ccc1C(=O)NCc1nc2c(s1)CCCC2", "Cc1ccc(CNC(=O)CCCc2ccc(Br)cc2)nn1", "CCC(=O)N1CCC[C@H](NC(=O)c2cnc3n2CCCC3)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nonc2c1", "O=C(c1ccc(Cl)nc1Cl)N1CCN(Cc2cccnc2)CC1", "O=C(c1ccno1)N1CCCC[C@H]1c1nc(-c2cccs2)no1", "Clc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Cc1cc(CNC(=O)c2cnc3n[nH]nc3c2)ccc1F", "C[C@]1(c2ccc(Cl)cc2)CCN(C(=O)c2cc3n(n2)CCCC3)C1", "Clc1cccc(-n2nnnc2SCc2ccc(Cl)cc2Cl)c1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1cc2ncccc2s1", "O=C(Nc1ccc(Cl)cc1Cl)c1cnc(-c2ccccn2)nc1", "O=C(Nc1nc2ccccc2s1)c1nnn(-c2ccccc2)n1", "N#C[C@H](NC(=O)c1ccc(Cl)cc1)c1nc2ccccc2s1", "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)n1", "Cc1nnc(NC(=O)N[C@H]2COc3ccc(Br)cc3C2)s1", "Cc1csc(C(=O)N2CCN(Cc3nnc(C)s3)CC2)n1", "O=C(c1ccc2c(c1)OCCCO2)N1CCC[C@H](c2ccc(F)cc2)C1", "Cc1nc(Cl)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3cnccn3)CC2)c(C)c1", "Cc1cc(C(=O)Nc2ccccc2Br)nc(-c2ccccc2)n1", "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(C)n1", "O=C([C@@H]1CC[NH+](Cc2ccc(Br)cc2)C1)N1CC[C@H](F)C1", "Nc1cc(Cl)ccc1C(=O)N1CCN(CC2CCCCC2)CC1", "CN1C(=O)C2(CCN(C=O)CC2)C1=O", "O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(Cl)cc1", "O=C([C@H]1CCCO1)N1CC[C@](O)(Cc2ccc(Cl)cc2)C1", "O=C(c1ccc(Cl)nc1)N1CCCC[C@@H]1Cc1ccccc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1nsc2ccccc12", "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2nnsc2c1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)nc1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cn1", "Cc1cc(NC(=O)[C@H]2CCOC2)n(-c2ccc(Cl)cc2)n1", "O=C(Nc1ccc2c(c1)CCC2)c1cc(-c2ccccc2)on1", "Cc1nc2cccc(CNC(=O)Cc3ccccn3)c2s1", "O=C(Cc1ccc(Cl)nc1)NCc1nc2c(s1)CCCC2", "C[NH+]1CCCN(C(=O)Nc2ccc(C3CCCCC3)cc2)CC1", "C[C@@H]1CN(CC2CCCCC2)CCN1Cc1ccc(Cl)cc1", "O=C(Nc1nccnc1F)c1ccc(-c2cccc(Cl)c2)nc1", "Cc1ncc(C(=O)N[C@@H]2CCCO[C@H]2c2ccccc2)c(C)n1", "C[NH+]1CCC[C@H](C[C@@H]2CCCCN2C(=O)c2ccncc2F)C1", "O=C(N[C@H]1CCN(c2ccccc2)C1)c1ccc2nncn2c1", "O=C(N[C@H]1CCN(c2nc3ccccc3s2)C1)c1ccccn1", "O=C(Nc1n[nH]c2c1CCCC2)c1cccc(-c2nn[n-]n2)n1", "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cn1", "FC(F)(F)c1nnc([C@@H]2CCCN2Cc2ccccc2Cl)s1", "Cc1ccc(CNC(=O)Cc2nc3ccccc3s2)nn1", "COc1ccccc1CNC(=O)C[C@H]1CCSc2ccccc21", "C[C@@H]1C[NH+](C)CCN1C(=O)Nc1ccc(-c2cnccn2)cc1", "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1cccnc1", "O=C(c1cccc(F)c1)N1CC[NH+](Cc2ccccc2Cl)CC1", "Cc1nnc(C[C@@H]2CCCCN2C(=O)c2cnn(C)c2)s1", "Cc1ccc(C(=O)NCC(C)(C)c2ccc(Cl)cc2)cn1", "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "Cc1nnc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "O=C(c1cccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "CC(C)(C)c1noc(CN2CCC(C(O)=NC3CCCC3)CC2)n1", "O=C(NCc1ccc(Cl)nc1)[C@@H]1CCCNc2ccccc21", "Cc1nc([C@H]2CCCCN2C(=O)c2ccccc2)c2cc(F)ccc2n1", "c1ccc([C@@H]2CCCCN2C2CC[NH+](Cc3ncns3)CC2)cc1", "O=C([O-])[C@@H]1CCCCN1C(=O)c1ccc(-c2nn[n-]n2)cc1", "[NH3+][C@@H]1C[C@@H]1C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)no1", "Cn1nnc(-c2ccccc2)c1NC(=O)c1ccc(Cl)s1", "O=C(Nc1nnc(-c2ccccc2)s1)c1nc2ccccc2s1", "C[C@H](CNC(=O)c1c[nH+]c2n1CCCC2)c1ccc(Cl)cc1Cl", "O=C(Nc1ccn(-c2ccccc2)n1)[C@H]1C[C@H]1C1CCOCC1", "O=C1Cc2cc(C(=O)NCC3CCCCC3)ccc2N1", "Cc1nnc(CC2CCCN(C(=O)c3ccc(Cl)s3)C2)s1", "CCNc1ccc(C(=O)Nc2nnc(C)s2)cc1", "O=C(Nc1nc2ccccc2s1)c1cccc(-c2cn[n-]n2)n1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)nn1", "Nc1ccc(C(=O)N2CCC[C@H](Cc3ccccc3Cl)C2)nn1", "COC(=O)c1ccc(C[NH+]2C[C@@H]3C4CCC(C4)[C@@H]3C2)cn1", "Cc1ccc(CNC(=O)c2c[nH]c3ccc(Br)cc23)nc1", "O=C(c1ccc(O)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "C[NH+]1C[C@H]2CCN(C(=O)NCc3ccc(Cl)cc3)C[C@H]2C1", "O=C(CCc1ccc(F)cc1)NCc1ccc(Cl)cc1Cl", "O=C(NCc1nnc2ccccn12)c1ccc(Cl)c(F)c1", "Cc1n[nH]c2c1CC[C@@H](C(=O)NC[C@H]1CC13CCCC3)C2", "O=C(NCC1CCC2(CCCO2)CC1)c1cccc(F)c1", "O=C(NCCc1ccc(Br)nc1)c1cc2c(s1)CCCC2", "O=C(Nc1ccc2n[nH]nc2c1)c1scnc1-c1ccccc1", "Cc1nc(Cl)cnc1NC(=O)c1cccc(-c2ccccc2)c1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "O=C(NC1CCCCC1)N1CCCN(c2ccc(Cl)nn2)CC1", "O=C(C[C@H]1CCC[NH+]1Cc1ncc(Cl)s1)N1CCCCC1", "O=C(Nc1nc2ccccc2s1)c1csc(-c2ccccc2)n1", "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2scnc2c1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccnn1-c1ccccc1)c1ncc2n1CCCC2", "Cc1ccccc1C(=O)N1CCCC[C@@H]1C[NH+]1CCN(C)CC1", "O=C(N1CCCOc2ccccc21)N1CCCC[C@H]1c1ccc(Cl)cc1", "O=C(Nc1ncc(Br)s1)c1ccn(-c2ccc(Cl)cc2)n1", "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "Cn1cc(NC(=O)c2csc(-c3ccc(F)cc3)n2)nn1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2Br)CC1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccnnc3Cl)CC2)cc1", "O=C(NCc1cccc(O)c1)c1nc2ccc(Cl)cc2s1", "O=C(Nc1nnc2ccccn12)c1cccc(-c2cn[nH]n2)c1", "O=C(Cc1cccs1)N1CCN(C(=O)c2ccccc2)CC1", "Cc1ccc(C(=O)N2CCC[C@H](Cc3ccccc3)C2)c(C)n1", "Cn1ccnc1CN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "CC(C)c1noc(C2CC[NH+](Cc3ccc(N)cc3)CC2)n1", "O=C(Nc1csc(C2CCCCC2)n1)c1nc2ccccc2s1", "O=C(c1ccc(N2CCCCC2)nc1)N1CCC[C@H](C2CC2)C1", "Cc1nc(CN2CCN(C(=O)c3nnc(C)s3)CC2)no1", "O=C(c1ccccc1Br)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cn1ccc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)n1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nn1", "[NH3+]C[C@@H]1CCCCN1C(=O)c1ccc(-c2ccc(F)cc2)nn1", "Cc1csc(C[C@H]2CCCCN2C(=O)c2cnn(C)c2)n1", "Cc1ccc(C(=O)N[C@H](C)Cc2ccc(Cl)cc2)c(C)n1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)n1", "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)nn1", "O=C(c1ccccc1Br)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)nc3)cc2s1", "COc1ccc([C@H]2CCCN(C(=O)c3cncc(C)n3)C2)cc1"], "t_gen": 41.429, "t_surrogate": 0.0, "t_oracle": 41.429, "t_ddpp": 5.62, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 575, "cumulative_ddpp_steps": 1150, "wall_sec": 1072.324, "elapsed_sec": 47.049}
{"epoch": 23, "f_star": 0.03920278698205948, "n_oracle_calls": 2976, "epoch_fa_scores": [-0.3588019907474518, -0.547682523727417, -0.757886528968811, -1.3715879917144775, -0.6191105246543884, -0.8701251149177551, -0.6909146904945374, -0.9888025522232056, -0.8241195678710938, -1.8373368978500366, -0.684221088886261, -0.7815844416618347, -0.9098515510559082, -0.6490212678909302, -5.0, -1.9525609016418457, -0.5786107778549194, -0.78119957447052, -0.8032492399215698, -0.8795650601387024, -0.9038827419281006, -1.1292744874954224, -1.3477864265441895, -1.101266860961914, -1.0594662427902222, -0.7392613887786865, -0.4212992191314697, -0.7470346093177795, -0.7582137584686279, -1.4833658933639526, -0.7246783375740051, -0.5172667503356934, -1.5454105138778687, -0.7089853882789612, -1.145479440689087, -1.4427502155303955, -0.9728318452835083, -0.6474519968032837, -0.8136248588562012, -0.922217845916748, -1.0143625736236572, -0.5027499198913574, -1.5165557861328125, -0.8891005516052246, -0.6850836277008057, -1.4799524545669556, -1.1242432594299316, -0.6750867366790771, -1.003177285194397, -0.8125064373016357, -0.8372087478637695, -0.4011710584163666, -0.7316513061523438, -0.8974142670631409, -0.5124528408050537, -1.4107211828231812, -0.8573091626167297, -1.4763567447662354, -0.8218737840652466, -0.8939701914787292, -0.2788841724395752, -0.8285598158836365, -0.8286579251289368, -0.8090691566467285, -0.9203888177871704, -1.5666760206222534, -0.7878836989402771, -0.4179247319698334, -0.9067246317863464, -0.9198470711708069, -0.5438201427459717, -0.7993744015693665, -0.5705909132957458, -0.40371814370155334, -0.7960559129714966, -0.6884675621986389, -1.012207269668579, -1.375357985496521, -0.7505975961685181, -1.58241605758667, -0.9297336935997009, -1.1451237201690674, -0.9015393853187561, -0.9077551960945129, -1.021968960762024, -0.20491480827331543, -0.6364261507987976, -0.7802213430404663, -0.6543323993682861, -0.8769070506095886, -0.7909874320030212, -0.8042294979095459, -0.9312652349472046, -0.7854861617088318, -0.6062813997268677, -1.2551257610321045, -0.5280218720436096, -0.7976283431053162, -0.6365161538124084, -1.038631796836853, -0.7888893485069275, -0.8938667178153992, -0.7979097962379456, -0.9247528910636902, -0.7940728664398193, -0.6752638220787048, -0.9700262546539307, -0.34083136916160583, -0.5646857619285583, -0.808026134967804, -1.1896554231643677, -1.028537392616272, -1.3556407690048218, -0.5904636383056641, -1.530687928199768, -1.126727819442749, -0.9656087756156921, -1.0110965967178345, -1.0112334489822388, -1.456169843673706, -0.6684592962265015, -0.5213989019393921, -0.9367772936820984, -0.6357571482658386], "epoch_fa_smiles": ["Cc1csc(C(=O)Nc2nc(C)c(Cl)c(-c3ccccc3)n2)n1", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1ccc(Cl)nc1", "O=C(Nc1ccccc1-c1ccccc1)c1cnc2cccnc2n1", "NC(=O)Nc1nnc(C2CCCCC2)s1", "C[C@H]1CCC[C@H](NC(=O)N2CCN(c3ccc(Cl)nn3)CC2)C1", "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccc(Cl)cc3)C2)nn1", "O=C(Nc1ccc(Cl)cn1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(NC[C@@H]1CCCC2(CCOCC2)C1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccccc1Cl)C(=O)N1CCN(c2ncccn2)CC1", "O=C1CC[NH+]2CCC[C@@H](C2)N1", "O=C(Nc1ccc(F)nn1)N1CCC[C@H](c2ccc(Cl)cc2)C1", "O=C(COc1ccc(F)cc1)Nc1cc(Cl)c(Cl)cc1Cl", "O=C(NC[C@H]1CCCCN1c1nncs1)c1csnn1", "O=C(Nc1ccc(F)nc1)N1CCN(c2ccc(Cl)nn2)CC1", "O=C1NCc2ccc1cn2", "C=CC(=O)Nc1ccccc1", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ccc(Cl)nn2)CC1", "Cc1ccc(NC(=O)N2CCC(c3ccc(Cl)cc3)CC2)nn1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc(Cl)nc2)CC1", "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cc1nonc1CNC(=O)[C@H]1CC[NH+](C2CCCC2)C1", "Cn1cc(C[NH+]2CCC[C@H](NC(=O)CC(C)(C)C)C2)cn1", "CC[NH+]1CC(NC(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "O=C(NCc1csnn1)N1CCC(c2nccs2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)nn2)CC1", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1ccc(Cl)nn1", "O=C(Nc1ccc(F)nc1)N1CCN(c2cccc(Cl)n2)CC1", "Cc1nnc(C2CCN(C(=O)NC3CC(C)(C)C3)CC2)s1", "CCN1CCN(C(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1", "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccc(Cl)cc2)nn1", "Cc1nc(C(=O)NC2CCN(c3cccc(Cl)c3)CC2)c(C)s1", "C[C@@H]1COCC[NH+]1CCNC(=O)Nc1cccc(F)c1", "Cc1ccc(N2CCN(C(=O)Nc3ccc(Cl)nc3)CC2)nn1", "CCc1ccc(NC(=O)c2cnc(C3CCC3)[nH]2)cn1", "O=C(N[C@H]1CCO[C@H](c2cccnc2)C1)N1CC2(CCCC2)C1", "O=C(Nc1ccc(-c2cn[n-]n2)cc1)c1ccc2c(c1)CCC2", "Cc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)nc1", "C[NH+]1CCN(c2cccc(C(=O)Nc3ccc(Cl)nc3)n2)CC1", "O=C(Nc1ccc(-c2nc[nH]n2)cc1)c1ccc2c(c1)CCN2", "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nc2)cc1F", "C[C@H]1CCc2sc(CNC(=O)c3ccc(Cl)nc3)nc2C1", "COc1ccc(C(=O)NCCc2ccc(Cl)nc2)cc1", "CC(=O)Nc1nc2c(s1)CC[NH+](Cc1ccc(C)cc1)C2", "O=C(N[C@H]1CC[C@H](c2ccc(Cl)c(Cl)c2)CC1)[C@H]1CCCC[NH2+]1", "NC(=O)c1ccc(NC(=O)N2CCC3(CCCO3)CC2)cc1", "Cc1ccc(NC(=O)Nc2ccc3c(c2)CN(C)C3)cn1", "O=C(Nc1ccc2c(n1)CCCC2)Nc1nnc2n1CCCC2", "CC(C)CC(=O)N1CCN(C(=O)Nc2ccc(Cl)nc2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "Cc1cnc(CNC(=O)N2Cc3ccccc3C2(C)C)s1", "Cc1nsc(N2CCC[C@@H](NC(=O)c3ccc(Cl)cc3Cl)C2)n1", "Nc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)nn1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(Br)cn3)cn2)CC1", "O=C(Nc1ccc(Cl)nn1)c1ccc(-c2ccc(Cl)cc2)nn1", "O=C(NC[C@@H](O)c1ccc(Cl)nc1)Nc1ccncc1", "O=C(CCCc1ccncc1)NCc1nc2cc(Cl)ccc2s1", "O=C(C[C@@H]1CCC(=O)N1Cc1ccccc1)N1CCCCC1", "Cc1ccc(C(=O)NC2CCN(c3ccc(C)nn3)CC2)cn1", "Cc1cccc(C(=O)N[C@H]2CCCN(c3cccc(C)n3)C2)n1", "Cc1ccc(C(=O)Nc2nnc(-c3cc(Cl)ccc3Cl)s2)nn1", "O=C(NCc1ccc(Cl)c(Cl)c1)[C@@H](O)c1ccc(Cl)cc1", "O=C(Nc1ccc(N2CCOCC2)cn1)c1cc(Cl)cc(Cl)c1", "O=C(NCc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)CCC2", "O=C(CCc1cccc(Br)c1)NCc1ccc(Cl)c(Cl)c1", "O=C(NC1(Cc2ccncc2)CCC1)c1ccncn1", "Cc1ccc(N2CCN(C(=O)Nc3ccc(Br)cc3)CC2)nn1", "Cc1nnc(N2CCN(C(=O)Nc3ccc(Cl)cc3Cl)CC2)s1", "Cc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nn1", "Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)nc3)CC2)nc1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)nn1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1nnc(C2CCC(NC(=O)c3ccc(Br)cn3)CC2)n1C", "O=C(Nc1cccc(Cl)c1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(c2ncccn2)CC1", "O=C(N[C@H]1CCC[C@H](O)C1)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)c1ccc(NC(=O)N2CCC3(CCOCC3)CC2)cc1", "Cc1nc(Cl)cc(C(=O)Nc2ccc(N3CCOCC3)cc2)n1", "CS(=O)(=O)CCC(=O)N[C@H]1CC[C@H](Cc2ccccc2)C1", "Cc1ncc(NC(=O)C(=O)Nc2ccc(Cl)cc2F)s1", "Cc1cc(Br)ccc1CNC(=O)C[NH+]1C[C@@H](C)O[C@@H](C)C1", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)nc1", "O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1", "O=C(NCc1nc2ccccc2s1)N1CCC2(CCCCC2)C1", "O=C(Nc1cc(Cl)c(Cl)cc1F)N1CCC(c2nn[n-]n2)CC1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccc(F)nc2)CC1", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cn3)CC2)nn1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccc(Cl)nn3)cn2)CC1", "Cc1cccc(NC(=O)N2CCN(c3ccc(Cl)nn3)CC2)c1", "CC(C)(NC(=O)N1CCC(c2nc[nH]n2)CC1)C(F)(F)F", "O=C(c1ccc(Br)cn1)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)nn2)cc1", "O=C(Nc1ccc(Cl)cn1)N1CCN(c2cccc(Cl)c2)CC1", "Cc1ccc(C(=O)Nc2c(C)nn(-c3ccccc3)c2C)nn1", "Cc1ccc(CC(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)nn1", "Cc1ccc(NC(=O)N2CCN(c3nnc(C)s3)CC2)c(F)c1", "Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "O=C(Nc1ccc(Cl)nn1)N1CCC(c2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "O=C(Nc1ccc(Cl)cn1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(O)nn1)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(CSc1nc2c(s1)CCCC2)Nc1ccc(Cl)cc1", "CN(C)c1ccc(NC(=O)Cc2ccc(F)c(Cl)c2)cc1", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2cccc(Cl)c2)CC1", "O=C(Nc1ccnc(Cl)n1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2)nn1", "CC(C)(C)NC(=O)C1CCN(c2nc(Cl)cc(Br)n2)CC1", "O=C(Nc1ncc(Cl)cn1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccc(F)cc2)CC1", "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccn1", "Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc1", "C[C@@H]1Cc2cc(NC(=O)CNC3CCCCC3)ccc2O1", "C[C@@H]1CCCC[NH+]1CC(=O)Nc1cc(C(=O)[O-])c(Cl)cc1Cl", "O=C([O-])C1CCN(C(=O)NCc2ccccn2)CC1", "CC(=O)NC1CCN(C(=O)Nc2scnc2C)CC1", "O=C(NCC(O)=Nc1cc(Cl)ccc1Cl)NC1CCCCC1", "C[C@H]1Cc2cc(NC(=O)Nc3ccc(Cl)nn3)ccc2O1", "O=C(Cc1ccc2c(c1)OCCO2)NCc1ncc(Cl)s1", "Cc1cccc(NC(=O)C[NH+]2CCC[C@H](c3ccccc3)C2)c1", "O=C(Nc1ccc(Cl)cn1)N1CCN(c2ccc(Br)cn2)CC1", "O=C(Nc1ccc(Cl)nn1)C1CCN(c2ccc(Cl)cn2)CC1", "Cc1ccc(NC(=O)N2CCC(c3ncccn3)CC2)cc1O", "NC(=O)c1nc2ccc(Cl)cc2cc1NC(=O)N1CCCC1"], "t_gen": 42.419, "t_surrogate": 0.0, "t_oracle": 42.419, "t_ddpp": 4.927, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 600, "cumulative_ddpp_steps": 1200, "wall_sec": 1119.671, "elapsed_sec": 47.346}
{"epoch": 24, "f_star": 0.03920278698205948, "n_oracle_calls": 3100, "epoch_fa_scores": [-0.6846482157707214, -1.0491794347763062, -0.7221677303314209, -0.8396636247634888, -0.9283072352409363, -0.8291478753089905, -0.5882166624069214, -1.622738242149353, -0.9430962204933167, -0.697123110294342, -1.0076771974563599, -0.65031498670578, -0.6359915733337402, -0.7119517922401428, -1.0049638748168945, -0.577430784702301, -1.103427767753601, -1.1959584951400757, -1.1796895265579224, -1.0042293071746826, -1.0110902786254883, -0.9286574125289917, -0.963407576084137, -0.6446745991706848, -0.6117483973503113, -1.1646418571472168, -0.9898611903190613, -0.7001479268074036, -0.6460374593734741, -0.7157934308052063, -0.9289449453353882, -1.0748648643493652, -0.6373688578605652, -0.7939696311950684, -0.8660622835159302, -1.17009699344635, -0.8830620646476746, -0.9796627163887024, -1.0433905124664307, -0.6890163421630859, -1.4371246099472046, -1.4279377460479736, -0.6478815674781799, -0.6830563545227051, -0.6299102902412415, -1.6492202281951904, -0.7694635987281799, -1.048297643661499, -0.8753564953804016, -1.0093318223953247, -0.7668574452400208, -0.7911644577980042, -0.7553809285163879, -1.629969596862793, -1.127035140991211, -0.7354750037193298, -0.7182390093803406, -0.9867904186248779, -0.8232957124710083, -0.5859823226928711, -0.7903526425361633, -0.9185730814933777, -0.8908472061157227, -0.7175825834274292, -1.08119797706604, -0.7777027487754822, -0.8506403565406799, -0.9576898217201233, -0.4099560081958771, -0.362986296415329, -0.49624478816986084, -0.6462563276290894, -1.9329036474227905, -0.7390792369842529, -1.2208354473114014, -1.0320054292678833, -0.3939669728279114, -0.28888240456581116, -0.9359938502311707, -0.16356287896633148, -0.3900661766529083, -0.7990972399711609, -0.7960089445114136, -0.7047774195671082, -0.27356159687042236, -0.8389155864715576, -0.792165219783783, -0.9975700974464417, -0.5658465027809143, -0.28604111075401306, -0.7995131015777588, -0.9073027968406677, -0.9933817386627197, -0.271698921918869, -0.8530537486076355, -0.7272037863731384, -0.6734870672225952, -0.6595174074172974, -1.0270341634750366, -0.975491464138031, -0.6129989624023438, -0.5381012558937073, -0.6139793992042542, -1.1480602025985718, -0.9282201528549194, -0.8508446216583252, -1.1283272504806519, -0.9520496129989624, -1.096941351890564, -0.7842471599578857, -0.8778893947601318, -0.8521749377250671, -0.753122091293335, -1.049757957458496, -0.7830685973167419, -0.5880886912345886, -1.0636606216430664, -0.7582593560218811, -0.8568952083587646, -0.5773240923881531, -0.9392174482345581, -0.4701194167137146, -0.4414917826652527, -0.6388030648231506], "epoch_fa_smiles": ["O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)nc1Cl", "N=C(O)N1CCC(C(=O)NCc2cccc(Cl)n2)CC1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "Cc1cc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)ns1", "O=C(c1cccc(Cl)n1)N1CCC[C@@H](S(=O)(=O)c2ccccc2)C1", "Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3)n2N)cc1", "Cc1ccc(-c2nnc(NC(=O)c3nnc(C)s3)s2)cc1", "O=C(NC1CC1)N[C@@H]1CCN(c2ccccc2)C1", "Fc1ccc(CNC2CCN(c3cccc(Cl)n3)CC2)cn1", "NC(=O)c1cc(Cl)ccc1CNc1nc2cccnc2s1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "O=C(N[C@H]1CC[C@@H](F)C1)c1nnsc1-c1ccc(Br)cc1", "Cc1nc(Cl)ncc1C(=O)N[C@H]1CCCN(c2ccccn2)C1", "Cc1nnc(N2CC[C@@H](NC(=O)c3cccc(Br)c3)C2)s1", "c1ccc(C[NH+]2CC[C@@H](Nc3nc4c(s3)CCCC4)C2)cc1", "Cc1nnc(N2CCC[C@H]2NC(=O)c2ccc(Br)nc2)s1", "O=C(NCc1ccc(I)cc1)C(=O)N1CCC(F)CC1", "CN1CCCC(CN2CCN(Cc3ccc(Cl)cc3)CC2)C1", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "Cc1ncccc1NC(=O)N1CCC[C@H]([NH+]2CCN(C)CC2)C1", "Cc1ccccc1CN1CCN(C(=O)c2cccc(Cl)c2)CC1", "O=C(c1cc2ccccc2s1)N1CCC[C@@H](Cn2cncn2)C1", "CC(C)C(=O)N1CC[C@@H](NC(=O)c2ccc(Cl)nc2)C1", "O=C(Nc1cncnc1Cl)c1ccc(-c2ccc(Cl)cc2)nc1", "Nn1c(NCc2ccc(Cl)nc2)nnc1-c1ccc(F)cc1", "Cc1cc(O)nc(-c2cccc(NCc3ccccc3)c2)n1", "O=C(N[C@H]1CC[NH+]2CCC[C@@H]2C1)c1ncc(-c2ccccc2)s1", "Cc1nccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1", "CC(C)c1nc(C[NH+]2CCN(c3ccc(Cl)nn3)CC2)no1", "O=C(O)c1ccc(C(=O)N2CC[C@@H](C(F)(F)F)C2)nc1", "CN1CC[NH+](CCCNC(=O)c2ccc(Cl)c(N)c2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1cc2cccnc2s1", "Cc1nccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)c(C)n1", "CCCCC(=O)N1CCC(NC(=O)c2cncc(Cl)c2)CC1", "c1ccc(N2CC[NH+](Cc3nnnn3C3CCCCC3)CC2)nc1", "CC(C(=O)NCc1nn(C)c2c1CCC2)c1ccccc1", "c1ccc(CNc2nc(-c3ccc4c(c3)OCO4)ns2)cc1", "Nn1c(CNc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1", "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1cccc(Cl)c1", "O=C1C[C@H](Cc2ccc(Cl)cc2)CN1Cc1ccccc1", "O=C(NC1CC[NH2+]CC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1nc(-c2cccnc2)cs1)c1ccc2nnnn2c1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NCc1ccccc1)N[C@@H]1CCCC1(F)F", "Clc1ccc(CNC2CCN(c3ccc(Cl)nn3)CC2)cc1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "Cc1nccc(CN2CCN(Cc3ccc(Cl)nc3)CC2)n1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "Cc1cnc(N2CC[C@H](NC(=O)c3ccc(Cl)cn3)C2)s1", "O=C(NC1CCOCC1)N1CCC[C@@H](c2ccc(Cl)cc2Cl)C1", "CCN1c2ccccc2OC[C@@H]1C(=O)NCc1ncccc1Cl", "Cc1ccc(NC(=O)NCc2cccnc2)cn1", "CC(C)(C)CC(=O)N1CCC[C@H](NC(=O)c2cccnn2)C1", "O=C(NC1CC(c2cccc(Cl)c2)C1)c1ccc(Cl)nn1", "O=C(NCCCc1ccc(Br)cc1)c1ccc(Cl)c(Cl)n1", "Cn1ccc(C(=O)N[C@H]2CCN(c3cc(Cl)ccn3)C2)n1", "O=C(Nc1ccc(Cl)nc1C(=O)[O-])c1ccc(Cl)cc1", "Cc1nc(C(=O)N[C@@H]2CCCN(c3nnc(C)s3)C2)cs1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "NC(=O)c1ccc(NC(=O)c2ccc(F)c(I)c2)cn1", "Cc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)nn1", "Fc1cc(Cl)ccc1NCc1nnc(-c2ccc(Cl)cc2)o1", "C[C@H]1CCN(C(=O)CNc2ccc(-c3nn[n-]n3)cc2)C1", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1cc(Cl)ccc1OCc1nnc(-c2ccc(Cl)cc2)o1", "Cc1cnc(C(=O)N2CCC(Cc3ccc(F)cc3)C2)s1", "Clc1ccc(-c2[nH]nnc2NCc2ccc(Cl)cc2Cl)cc1", "Clc1cccc(-c2nnc(CNc3ccc(Cl)cc3Cl)s2)c1", "Fc1ccc(CSc2nnc(-c3ccc(F)cc3Cl)s2)cc1", "CCCCC(=O)NCc1nnc(-c2ccc(Cl)c(F)c2)s1", "Nc1ccc(CS)cc1", "Nn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Nc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)CCCN2", "Cc1ccc(C(=O)N2CCN(c3ncc(Cl)c4ccccc34)CC2)cc1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c2ccccc2n1", "COc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)cn1", "O=C(c1ccc(Cl)c(Cl)c1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ncc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "O=C(c1cccc(Cl)c1)N1CCN(Cc2ccncc2Cl)CC1", "Cc1cc(Cl)ccc1C(=O)NN1CCN(c2ccncn2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nc3)CC2)nn1", "CCc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)s1", "CC(C)c1ncc(N2CCN(C(=O)c3ccncc3)CC2)cn1", "Cc1cncc(C(=O)N2CCC(Cc3ccccc3Cl)CC2)n1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)nn1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ncccc2n1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "CCc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n1", "COc1nccnc1N1CCN(C(=O)c2ccc(O)cc2)CC1", "Cc1ccnc(N2CCN(C(=O)c3nc4ccccc4nc3C)CC2)n1", "O=C(c1cncc(Cl)n1)N1CCN(C(=O)c2cccs2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ccccn2)C1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)o2)cc1", "Fc1cc(Cl)ccc1-c1noc(SCc2cccc(Cl)c2)n1", "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "Cc1ccc(CNC2CCN(c3ccc(Cl)nn3)CC2)cc1", "Cn1c(SCc2cccc(Cl)c2)nnc1-c1ccc(Cl)cc1", "Cc1ccc(CNc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "O=C(c1nc(Cl)cnc1Br)N1CCN(Cc2ccccc2)CC1", "Cc1nc(NCC(=O)O)n(Cc2ccc(I)cc2)n1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nc3)CC2)cn1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cnsn2)CC1", "Cc1ccc(CCc2noc(Cc3ccc(Cl)cc3)n2)cn1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)nn2)CC1", "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1cccnc1", "Cc1nc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)nc1", "Cc1ncccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccc2Cl)CC1", "O=C(Nc1ccc(F)cc1Cl)c1ccc(-c2ccccc2)nn1", "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(C)n1", "Cc1nnc(NC(=O)c2cnn(-c3cccc(F)c3)c2)s1", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1cccnc1F", "Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)n1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)s1", "c1ccc(Cc2nnc(N3CCN(c4cnccn4)CC3)s2)cc1", "Cc1nnc(CN2CCN(Cc3ccc(F)cc3Cl)CC2)s1", "c1ccc(-c2csc(C[NH+]3CCN(c4ncccn4)CC3)n2)cc1", "Clc1ccc(CNc2nnc(-c3nc4ccccc4s3)s2)s1", "Fc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "Fc1ccc(CSc2nnc(-c3cccc(Cl)c3)o2)c(Cl)c1"], "t_gen": 39.44, "t_surrogate": 0.0, "t_oracle": 39.44, "t_ddpp": 4.587, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 625, "cumulative_ddpp_steps": 1250, "wall_sec": 1163.699, "elapsed_sec": 44.028}
{"epoch": 25, "f_star": 0.0573149174451828, "n_oracle_calls": 3224, "epoch_fa_scores": [-0.835343599319458, -0.5342511534690857, -0.9173136949539185, -0.5563432574272156, -0.6975284814834595, -1.0516538619995117, -0.623543918132782, -0.8830684423446655, -0.8289670348167419, -1.0562492609024048, -1.658816933631897, -1.7153055667877197, -0.6296941637992859, -0.8433635830879211, -0.49474698305130005, -0.43362218141555786, -1.6496100425720215, -0.9458098411560059, -1.1002006530761719, -0.5866305828094482, -1.0467894077301025, -0.4644761085510254, -0.6985864043235779, -0.8793383836746216, -0.7605796456336975, -0.9310141205787659, -1.0539196729660034, -0.46457627415657043, -0.6510213017463684, -1.1242717504501343, -0.812580406665802, -1.0117733478546143, -0.5498179793357849, -0.8766605854034424, -0.6337224245071411, -0.6932565569877625, -1.0118520259857178, -0.3228694796562195, -0.8828166723251343, -0.877021074295044, -0.45917773246765137, -0.6823834180831909, -1.2146408557891846, -0.5306483507156372, -0.6487430334091187, -0.6491461396217346, -0.7340858578681946, -1.0986430644989014, -0.4128817021846771, -0.46959295868873596, -0.7166783809661865, -1.5228173732757568, -0.7406496405601501, -0.7261672019958496, -0.967004656791687, -0.5135329961776733, -1.7031564712524414, -0.8593123555183411, -0.9860370755195618, -0.9663869142532349, -1.4757755994796753, -1.5490796566009521, -0.6986128687858582, -0.4662707448005676, -0.9336963295936584, -1.377099871635437, -0.7363346815109253, -0.514707088470459, -0.44609275460243225, -0.9444119334220886, -1.0961142778396606, -0.4034654200077057, -0.5379241108894348, -0.748875617980957, -0.6108608841896057, -0.8766177892684937, -0.7405601143836975, -1.1601163148880005, -0.7714614272117615, -0.7171703577041626, -0.6823280453681946, -1.1170122623443604, -0.8249421119689941, -0.8812974095344543, -0.611026406288147, -1.7340341806411743, -0.7707568407058716, -0.5859396457672119, -2.5206708908081055, -0.7674713134765625, -0.8671298027038574, -0.8838294744491577, -0.23367181420326233, -1.4315060377120972, -0.5664858222007751, -1.127921462059021, -0.5002285242080688, -0.7776038646697998, -0.6491814851760864, -0.9456292390823364, -0.8734591603279114, -0.03380817919969559, -0.8379587531089783, -0.6717301607131958, -0.6258270144462585, -0.3787214457988739, -0.23727591335773468, 0.0573149174451828, -0.46506044268608093, -0.9836713075637817, -0.36946722865104675, -0.48903679847717285, -0.328552782535553, -0.7185770869255066, -0.5729537606239319, -1.8482486009597778, -1.1570813655853271, -0.29595428705215454, -0.8433728218078613, -0.7218306064605713, -1.0475115776062012, -1.0261319875717163, -0.48628708720207214, -0.7396231293678284], "epoch_fa_smiles": ["c1ccc(C[C@@H]2CCCN(c3ccc(-c4nn[n-]n4)nn3)C2)cc1", "CC[C@H](NC(=O)c1ccc(Cl)nc1Cl)c1ccc(Br)cc1", "Cc1nn(C)cc1C(=O)Nc1cccc(-c2ncn[nH]2)c1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1cncc(Cl)c1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)nc1", "O=C(NCc1ccc(Br)cc1)c1nc2ccc(Cl)nc2s1", "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1ccc(Cl)cn1", "Cc1nc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)ns1", "Cc1oc(C(=O)O)c(NCc2ccc(Cl)cc2)c1C", "C[NH+]1CCN(c2ccc(Cl)cn2)CC1", "Cc1cnn(Oc2ccc(Cl)cc2)n1", "O=C(Nc1ccc(Cl)cn1)Nc1nc2ccc(Cl)cc2s1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1nnc(NC(=O)N2CCN(c3nnc(C)s3)CC2)s1", "Clc1ccc(-c2noc(CSc3nccc(Cl)c3Cl)n2)cc1", "O=CN1CCN(c2ccc(Cl)cc2)CC1", "O=C(CSc1nc2ccccc2s1)Nc1cccc(Cl)c1", "Cc1nnc(NC(=O)C[NH+]2CCC[C@@H]2c2ccccc2)s1", "O=C(NC1CCN(c2ncc(F)cn2)CC1)c1ncccc1Cl", "C[NH+]1CCN(c2ccc(CNc3ccc(F)cn3)cn2)CC1", "Cn1c(Cc2ccc(Cl)cc2)nnc1Nc1ccc(Cl)nn1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)N1CC[C@H](F)C1", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Clc1ccc(-c2nnc(CNC3CCCCCC3)o2)cc1Cl", "CCc1cccc(NC(=O)c2nc3c(s2)CN(C)CC3)c1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cn1", "Cc1nnc(NC(=O)c2nc(-c3cccc(Cl)c3)ns2)s1", "Cn1nc(-c2ccc(Cl)cc2)cc1NCc1ccc(Br)nc1", "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(Cl)nc2)C1", "Cn1ccnc1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1=O", "Cc1ccc(NC[C@H]2CCCN(c3cccc(Cl)c3)C2)nn1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)nc3)C2)s1", "O=C(c1ccc([SH](=O)=O)cc1)N1CCN(c2ncc(Cl)cn2)CC1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "Clc1ccc(CSc2nnc(-c3cccc(Br)c3)s2)c(Cl)c1", "Cn1cc(N2CC[C@@H](NC(=O)c3ccc(Cl)nn3)C2)cn1", "Clc1ccc(N2CCCC(NCc3ccc(Cl)nc3)C2)cc1", "O=C(Nc1ncc(Cl)cc1Cl)[C@H]1C[C@H]1c1ccc(Cl)cc1", "Cc1nnc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)s1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)C(=O)N1CCOCC1", "Clc1cccc(-c2nnc(CSc3ccc(Cl)cc3Cl)o2)c1", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)o2)cc1", "Fc1cc(Cl)ccc1CSc1nnc(-c2ccc(Cl)cc2)o1", "COc1nccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)n1", "Cc1ccc([C@@H]2CN(C(=O)Nc3nccnc3C)CCO2)cc1", "Clc1ccc(CNc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cn1c(NCc2ccc(Cl)nn2)nnc1-c1cccc(F)c1", "Clc1ccc(-c2cnc(NCc3ccc(Cl)nn3)nc2)cc1", "O=C(CNCc1ccc2c(c1)OCCO2)N1CCCCC1", "Cc1cc(C(=O)Nc2nc(C3CCCCC3)cs2)nn1C", "O=C(Nc1ncncc1I)N1CCO[C@H](c2ccc(Cl)cc2)C1", "COc1ccc(C[NH+]2CCCC[C@H]2c2nnc(C)o2)cc1F", "Clc1ccc(CC[NH2+]Cc2nc3ccc(Cl)cc3[nH]2)c(Cl)c1", "c1ccc(C[NH+]2CCC3(CC[NH2+]CC3)CC2)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2snnc2c1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "Cc1cc(CN2CCNCC2)nn1-c1ccccc1", "Cc1noc(CCC(=O)NCCC[NH+]2CCC(C)CC2)n1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "Cc1ccc(NCc2nnc(-c3ccc(F)cc3Cl)s2)nc1", "Cc1ccc(C(=O)NCc2ccc3c(c2)CCCN3)nn1", "O=C(NCc1ccc(Cl)nc1)N1CCC[C@@]2(CCOC2)C1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(F)cc3)s2)s1", "Clc1ccc(-c2noc(CSc3ncc(Cl)cc3Cl)n2)cc1", "c1ccc(-c2nnc(N3CCN(Cc4ccccn4)CC3)s2)cc1", "Cc1nnc(CNC(=O)[C@@H]2CCCC3(CCOCC3)C2)s1", "Clc1cccc(CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ncncn2)CC1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1ncc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)n1", "O=C(Nc1ccc(Cl)nn1)[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "O=C(NCc1ccc2c(c1)OCCO2)c1cncc(Cl)c1", "Cc1ccc(CNc2nnc(-c3ccc(Cl)cc3)n2C)nc1", "Fc1ccc(NCc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "Cc1nc([C@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)no1", "CC(C)(C)C(=O)N1CCC[C@H](NC(=O)c2ccns2)C1", "Clc1ccc(CN2CCN(Cc3ncc(Br)cn3)CC2)cc1", "Clc1cccc(CN2CCC(c3nc(C4CC4)no3)CC2)c1", "Cc1nc(NCc2nccn2C)cc(-c2ccc(Cl)cc2)n1", "CSc1ccc(Cl)cc1N", "Cn1nc(-c2ccc(F)cc2)nc1SCc1cccc(Cl)c1", "Clc1ccc(NCc2nc(-c3ccc(Br)cc3)no2)c(Cl)c1", "C", "Clc1ccc([C@@H]2CCCC[C@H]2[NH2+]Cc2ncc(Br)cn2)cc1", "O=C(Nc1ccc(Br)cc1)c1cnc(N2CCCC2=O)nc1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cn3)CC2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(c2ncc(Cl)c3ccccc23)CC1", "C[C@@H](Cc1ccccc1)N1CCN(C(=O)c2ccccc2)CC1", "Cn1c(SCc2ccc(Cl)nc2)nnc1-c1ccc(F)cc1", "O=C([O-])[C@H]1CC[NH+](Cc2nnc(-c3cccc(Cl)c3)o2)C1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nn1", "CC(c1cccc(Cl)c1)N1CCN(C(=O)c2ncccn2)CC1", "Cc1cccc(NC(=O)C2CCN(c3nccnc3Cl)CC2)n1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(Br)n1", "CC(C)n1ncnc1N1CCN(Cc2ccc(F)cc2)CC1", "Cc1cc(-c2nc(Cc3ccc(Cl)cc3)no2)c2c(N)ncnc2n1", "CC(C)Sc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1", "Cc1csc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)n1", "Clc1ccc(NCc2nc(-c3ccc(Cl)cc3Cl)no2)nc1", "Cc1nc(CN2CCN(C(=O)c3ncccc3Cl)CC2)c(C)s1", "Fc1ccc(CN2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1F", "Cc1nc2c(N3CC[NH+](Cc4ccc(Cl)c(Cl)c4)CC3)ncnc2s1", "CCc1nsc(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)n1", "NC(=O)[C@@H](NC(=O)c1nc2ccccc2s1)c1ccccc1", "CN1CCN(c2nnc(CSc3cc(Cl)ccc3Cl)s2)CC1", "Clc1ccccc1-c1nsc(N2CCN(Cc3nccs3)CC2)n1", "Cc1ccc2nc(N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1", "Clc1ccc(-c2noc(COc3cc(Cl)ccc3Cl)n2)cc1", "Cc1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(C)s1", "SCc1ccc(Br)cc1", "Cc1ccc(CN(C)C(=O)CCc2cccc(Br)c2)nc1", "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)nn1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cc2cccnc2s1", "CC(C)N1CCN(C(=O)c2ccc(-c3ccncc3)cc2)CC1", "O=C(CCCc1ccc(Cl)cc1)NCc1ccc(Cl)nn1", "Clc1ccc(-c2noc(CNc3ncc(Cl)cc3Cl)n2)cc1", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1cccc(Cl)c1"], "t_gen": 40.689, "t_surrogate": 0.0, "t_oracle": 40.689, "t_ddpp": 4.95, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 650, "cumulative_ddpp_steps": 1300, "wall_sec": 1209.339, "elapsed_sec": 45.639}
{"epoch": 26, "f_star": 0.0573149174451828, "n_oracle_calls": 3348, "epoch_fa_scores": [-0.718817949295044, -1.0032685995101929, -0.9026374816894531, -0.6469709873199463, -1.1014866828918457, -1.1231648921966553, -0.8988938927650452, -0.5119891166687012, -0.9101534485816956, -0.7047393918037415, -0.3673669993877411, -1.319770336151123, -0.7250198125839233, -0.60382479429245, -0.8202700018882751, -1.5679157972335815, -0.727323055267334, -0.8526317477226257, -1.2756403684616089, -0.7373433709144592, -1.0381615161895752, -0.5052670836448669, -0.5395084023475647, -0.6767960786819458, -0.7881416082382202, -0.8096176385879517, -0.7980225086212158, -1.2290794849395752, -0.5717397928237915, -0.7069945931434631, -0.814391016960144, -0.5778009295463562, -0.8365618586540222, -0.7433226704597473, -0.7666386365890503, -0.9665651321411133, -0.7747549414634705, -0.5740982890129089, -0.797390878200531, -0.6061172485351562, -1.3380324840545654, -0.4508238434791565, -0.926816463470459, -0.650589644908905, -0.6784244179725647, -0.5523049235343933, -1.3912807703018188, -1.0821263790130615, -0.79686439037323, -0.42280519008636475, -0.7258439064025879, -0.9268342852592468, -0.6712656617164612, -0.8238699436187744, -0.6998156309127808, -0.768108606338501, -0.5742636919021606, -0.5574561953544617, -0.6160776019096375, -0.8062229752540588, -0.7605701088905334, -0.7656734585762024, -0.8572021722793579, -1.4890198707580566, -0.7543339133262634, -0.6257094144821167, -0.9301791787147522, -0.6777917742729187, -0.6040658354759216, -0.783392608165741, -0.8489463329315186, -0.8763540983200073, -0.6589086651802063, -0.8415495157241821, -0.6301484704017639, -0.49395686388015747, -1.1253767013549805, -1.0360814332962036, -0.6949798464775085, -0.4428257644176483, -0.7622637748718262, -0.7466601133346558, -1.7888380289077759, -1.0985207557678223, -1.0283641815185547, -0.9123848080635071, -0.7410264611244202, -0.6237783432006836, -0.8513805270195007, -0.6160299181938171, -0.8052562475204468, -0.760050892829895, -0.7275411486625671, -1.0715166330337524, -0.23163820803165436, -0.6614931225776672, -0.8071743845939636, -1.144654631614685, -0.7013128995895386, -0.6123794317245483, -0.5669857263565063, -0.616263210773468, -1.3030307292938232, -0.8095276355743408, -0.6163883805274963, -0.9927056431770325, -1.0594972372055054, -0.821718156337738, -1.4074699878692627, -1.1455479860305786, -0.6162508726119995, -0.8269053101539612, -0.8074350953102112, -0.7057707905769348, -0.8957831263542175, -0.9389563202857971, -0.625868558883667, -0.7927035689353943, -0.8474295139312744, -0.6064203977584839, -0.9940610527992249, -0.8348841667175293, -1.1173356771469116, -1.3926199674606323], "epoch_fa_smiles": ["O=C(Nc1ccc(-n2cnnn2)cc1)c1cnc2ncsc2c1", "O=C(CCc1ccc(Cl)cc1)NCc1ccc(Cl)cc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ncccc2o1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1noc2c1CCCC2", "CC1CCC(NC(=O)c2cccc(N3CCCC3=O)c2)CC1", "C[C@H]1CCCCN1c1ccc(NC(=O)Cc2ccccc2)nn1", "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cccc2nsnc12", "O=C(Nc1ccc(-c2nccs2)cc1)c1ccc2nnnn2c1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1cccc2[nH]cnc12", "Cc1nn(-c2ccccc2)nc1NC(=O)c1ccc(Cl)nc1Cl", "CC(=O)N1CCc2ccc(NCc3ccccc3)cc2C1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nncs2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1nc2ccccc2s1", "Cc1nnc(NC(=O)c2ccc(N3CCCCC3=O)cc2)s1", "COc1ccc(NC(=O)C[NH+]2CCCC3(CCC3)C2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1cccc2sccc12", "O=C(Nc1cccc(-c2nn[n-]n2)c1)N1CC[NH+]2CCC[C@H]2C1", "O=C(CN1CCCCC1=O)Nc1ccc(-n2cncn2)cc1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1ncc2n1CCCC2", "CC(C)CC[NH+]1CC[C@@](C)(NC(=O)c2ccc(Br)cn2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cc2nnccc2s1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ncccc2Cl)CC1", "Cn1cc(C(=O)NC2CCN(c3nnc(Cl)s3)CC2)cn1", "CCCC[NH+]1CC[C@@H](NC(=O)c2ccc3nc(C)ccc3n2)C1", "CC(C)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(Cl)nn1", "Cc1ccc(NC(=O)N2CCN(c3ncncc3Cl)CC2)cc1", "C[C@@H]1CC[C@H](c2ccccc2)[C@@H](NC(=O)N2CCC[NH2+]CC2)C1", "O=C(Nc1cccc(-c2nn[n-]n2)n1)c1cccc2snnc12", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1coc2c1CCCC2", "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1n[nH]c2c1CCCC2", "O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CCN(c2nccs2)C1", "Cc1nc(NC(=O)c2cccc(-c3nccs3)c2)sc1C", "Cc1cncnc1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "Cc1nc(NC(=O)N[C@H]2CCC23CCCCC3)ccc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1c[nH]c2ccccc12", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2c(n1)CCC2", "O=C(Nc1cccc2c1OCC2)c1ccc(-c2nn[n-]n2)nc1", "Cc1nnc(NC(=O)c2ccc(-c3nn[n-]n3)c(F)c2)s1", "O=C1CCC[C@@H](NC(=O)N2CCC(c3ccccc3)CC2)C1", "O=C(Nc1ccc(Cl)nn1)C1CCN(c2ncccc2Cl)CC1", "Cc1cc(C(=O)Nc2ccc(Cl)nc2)n(CC(=O)[O-])n1", "O=C(Nc1nc2ncccc2s1)C1CCC(C2CCCC2)CC1", "O=C(Nc1n[nH]c2ccccc12)c1ccc(-c2nn[n-]n2)nc1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1ccc2c(n1)CCC2", "O=C1Cc2cc(C(=O)NCC[NH+]3CCCC3)ccc2N1", "CC(C)C(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cccc2nc[nH]c12", "Cc1nc(NC(=O)c2ccc(-c3nn[n-]n3)nc2)sc1Br", "O=C(Nc1nnc2n1CCCC2)c1ccc(N2CCCC2)nc1", "O=C(Cc1nn[n-]n1)N[C@@H]1CCC[C@H]1c1ccc(Cl)cc1", "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)Nc1nncs1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1ccc2n[nH]cc2c1", "O=C(Nc1ccc2c(c1)CCC2)c1ccc(-c2nn[n-]n2)cn1", "Cn1nc(C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc1Cl", "O=C(Nc1cnn(-c2cccs2)c1)c1cnc(Cl)c(Cl)n1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1csc(-c2cn[nH]n2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1nsc2ccccc12", "O=C(Nc1ccc(-c2ncn[nH]2)nc1)c1nc2ccccc2[nH]1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1ccc2[nH]ncc2c1", "O=C(Nc1cnc2ccccn12)c1ccc(-c2nn[n-]n2)nc1", "Cc1nnn(-c2ccc(Cl)cc2)c1C(=O)NC1CCCC1", "O=C(CCc1ccc(Cl)cc1)NC(=O)CC1CCCCCC1", "Cc1nnc(C[C@H]2CCN(C(=O)c3cncc(Cl)c3)C2)s1", "CCc1nnc2ccc(NC(=O)c3cccc4c3CCC4)cn12", "O=C(CCc1ccc(Cl)cc1Cl)NCc1cccc(Cl)c1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)nc1Cl", "O=C(Nc1ncccc1Cl)N1CCN(c2cccc(Cl)n2)CC1", "Cc1nc(C(=O)NC2CCN(CC(C)(C)C)CC2)c(C)s1", "Cc1cn(C)nc1C(=O)Nc1nc(-c2cccnc2)cs1", "CC(C)C(=O)N1CCC[C@H]1NC(=O)c1cccc(Cl)n1", "Cc1nc(C)n(-c2ccc(NC(=O)c3cccnc3C)cc2)n1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@H]([NH+]2CCOCC2)C1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)nn2)CC1", "CC1CCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "O=C(C[NH+]1CCC[C@@H]2CCC[C@@H]21)NCc1ccc(Cl)nc1", "O=C(Nc1ccc2c(c1)CCC2)c1ccc(-c2nn[n-]n2)cn1", "Cc1nnc(NC(=O)c2ccc(-c3nn[n-]n3)c(Cl)c2)s1", "O=C(Nc1ccc(N2CCCC2)cc1)c1ncnc2nonc12", "O=C(Nc1noc2c1CCCC2)N1CCN(c2nccs2)CC1", "NC(=O)c1cccc(Cl)n1", "C[C@H](NC(=O)Nc1ccc(Cl)nc1)c1cnns1", "CC1(C)CC[C@@H]1NC(=O)Cc1nnc(-c2ccccc2)s1", "O=C(C[C@@H]1CCC[NH2+]C1)NCc1nc2ccc(F)cc2s1", "O=C(Nc1ccc2c(c1)CCN2)c1ccc(-c2nn[n-]n2)cn1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cccc2ncsc12", "O=C(Nc1ccc(-c2ncn[nH]2)cc1)c1cc2cnccc2s1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1ccnc2sccc12", "O=C(Nc1ccc(-c2cnn[nH]2)cc1)c1ccc2n[nH]nc2c1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1ccc2[nH]ncc2c1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1cc(C(=O)N2CC[C@H](Oc3ccc(Br)cc3)C2)n[nH]1", "O=C(Nc1ncc(-c2ccc(Cl)cc2Cl)nc1Cl)N1CCCC1", "O=C(Nc1ccc(Cl)c(Cl)n1)c1cnn(C2CCCC2)c1", "O=C(Nc1ccc(-c2cn[nH]n2)nc1)N1CC[C@@H]2CCC[NH+]2C1", "O=C(Nc1ccccc1)C(=O)N1CCC[C@H](c2nn[n-]n2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1nc2ccccc2s1", "O=C(Nc1ccnc2sccc12)c1ccc(-c2nn[n-]n2)nc1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1ccc2nnsc2c1", "O=C(Nc1nc2ncccc2s1)c1ccc(-c2cn[n-]n2)nc1", "Cc1cc(NC(=O)c2nccs2)ccc1Cl", "Cc1ccc(C(=O)N[C@H]2CCCN2c2nccs2)nc1C", "Cc1nnc(CN2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "Cn1cc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)cn1", "O=C(Nc1ccc2[nH]cnc2c1)c1ccc(N2CCCC2)cc1", "O=C(Cc1ccc(Cl)cc1)Nc1nnc(-c2nccs2)s1", "O=C(NCc1ccc(N2CCCCC2)nc1)C1=CCCCC1", "CC(=O)N1CCC(NC(=O)Cc2ccc(Cl)nc2)CC1", "O=C(Nc1ccccc1-c1cn[nH]n1)c1ccc2n[nH]nc2n1", "O=C(NC1CCC(F)(F)C1)c1ccc(-c2nn[n-]n2)cn1", "O=C(Nc1ccc2ncoc2c1)c1ccc(-c2nn[n-]n2)cn1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1c[nH]c2cccnc12", "Cc1cc(Br)n(-c2ccc(NC(=O)C3CCCC3)cn2)n1", "O=C(c1cccc(Nc2ncnc3ccnn23)c1)N1CCCC1", "Cc1sc(NC(=O)c2ccc(Cl)cc2)nc1-c1cn[nH]n1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)N1CCc2ccccc21", "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2N2CCCCC2=O)nn1", "O=C(Nc1ncccc1Cl)N1CCC[C@@H](c2ccc(Cl)nc2)C1", "CC1(C)CC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)C1", "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(C)n1", "CC1(C)CN(C(=O)Nc2nnc(C3CCCC3)s2)CCO1", "O=C(C[NH+]1CCC2(CCCC2)C1)NCc1ccc(Cl)cn1"], "t_gen": 41.027, "t_surrogate": 0.0, "t_oracle": 41.027, "t_ddpp": 4.536, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 675, "cumulative_ddpp_steps": 1350, "wall_sec": 1254.903, "elapsed_sec": 45.563}
{"epoch": 27, "f_star": 0.0573149174451828, "n_oracle_calls": 3472, "epoch_fa_scores": [-0.7864654660224915, -0.8859028220176697, -0.9083491563796997, -1.1028581857681274, -1.30256187915802, -1.52193021774292, -1.3349369764328003, -1.7991538047790527, -0.9246063232421875, -0.9856864809989929, -0.7625540494918823, -1.2520389556884766, -0.8147861361503601, -0.923701822757721, -0.4620995819568634, -0.932701051235199, -1.791934609413147, -0.8817552328109741, -1.2107630968093872, -1.2740761041641235, -0.6005650758743286, -0.8348267674446106, -1.5793825387954712, -1.0033570528030396, -0.54312664270401, -0.6856168508529663, -0.5361186265945435, -1.4474127292633057, -1.0613404512405396, -0.6717185378074646, -0.9046767950057983, -1.219043493270874, -1.0068777799606323, -0.7505621910095215, -1.0357893705368042, -1.2477962970733643, -0.5935718417167664, -0.9934659004211426, -0.8401625752449036, -0.7264595627784729, -0.7846996188163757, -0.9969961643218994, -0.7231273055076599, -0.93463134765625, -1.3573189973831177, -1.2357350587844849, -0.6789442300796509, -1.199849247932434, -0.7521507740020752, -0.8761225938796997, -0.8027175068855286, -0.7527301907539368, -0.906296968460083, -0.6954099535942078, -1.0610836744308472, -1.175694465637207, -1.30520761013031, -1.5166338682174683, -1.232438325881958, -1.0606991052627563, -0.6844395995140076, -1.183569312095642, -0.7166938781738281, -0.8272112607955933, -0.7767146229743958, -0.8762316107749939, -0.8539028167724609, -0.9269448518753052, -0.7755181789398193, -0.7743687629699707, -1.0352964401245117, -1.2205713987350464, -0.8952532410621643, -0.7910118103027344, -0.5749562382698059, -0.5894353985786438, -0.9203985333442688, -1.791154146194458, -1.8111592531204224, -0.8466090559959412, -0.773560643196106, -0.9738706350326538, -1.2408274412155151, -0.4338211417198181, -1.168309211730957, -1.1623884439468384, -0.4754360020160675, -1.2279202938079834, -0.932548999786377, -1.3314399719238281, -0.6685572862625122, -1.1023378372192383, -0.7416994571685791, -1.239975929260254, -0.6640892624855042, -1.0209040641784668, -0.8738861083984375, -0.737697958946228, -0.5858570337295532, -0.7264838814735413, -0.7408915162086487, -1.0210485458374023, -0.6445710062980652, -0.883649468421936, -1.339609146118164, -1.098567008972168, -0.6940734386444092, -0.9597213268280029, -0.9483092427253723, -1.2098623514175415, -0.8843227624893188, -1.6683140993118286, -0.8978586792945862, -0.7991169691085815, -0.7152294516563416, -0.6966580152511597, -0.7206822633743286, -0.7014628648757935, -0.8313232064247131, -1.0518378019332886, -0.9536489844322205, -0.8098441362380981, -0.7048614621162415, -0.7744640707969666], "epoch_fa_smiles": ["Cc1nc(CC(=O)Nc2ccc(-c3nn[n-]n3)cn2)n[nH]1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(F)cc1", "CC(NC(=O)c1ccc(Br)cc1)C(=O)N1CCCC1C#N", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "C[C@@H]1CCCN(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)C1", "CC1CC[NH+](CC(=O)NCCCc2ccc(Cl)cc2)CC1", "CC(CN1CCNCC12CCCCC2)NC(=O)c1cccnc1", "NC(=O)Nc1ccccc1Cl", "Fc1ccc(CNc2ccnc(-c3ccc(Cl)cc3)n2)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)nc1Cl", "O=C(N[C@@H]1CC12CCCCC2)c1ccc(N2CCOCC2)nc1", "O=C(NCc1ccc(Br)cc1)c1nc2ccc(Br)cc2[nH]1", "COc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1", "CC(C)(C)c1nnc(NC(=O)c2ccc3n[nH]nc3c2)s1", "Cc1csc(CN2CCN(C(=O)c3cnn(C)c3)CC2)n1", "C[NH+]1CCC[C@@H](c2ccncc2)C1", "CC(C)(C)c1nnc(N2CC[NH+](Cc3ccncc3)CC2)s1", "O=C(CN1CCc2ccccc21)NCc1ccc(Cl)cc1", "O=C(COc1ccc(Br)cc1)Nc1cccc2c1NCC2", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cccn2nnnc12", "O=C(Nc1nc2ncccc2s1)c1cnn(-c2ccccc2)c1", "O=C(c1ccc(Br)cc1)N1CCNCC1", "Cn1cc(C(=O)N2CCC[C@@H]2Cc2ccc(Br)cc2)cn1", "Cc1nc(CC2CCN(C(=O)c3nnc(C)s3)CC2)n[nH]1", "O=C(c1cccnc1Cl)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)nc1", "Cn1ccc(CC(=O)N2CCCC[C@H]2C[NH+]2CCCC2)n1", "c1ccc(-c2nnc(CN3CCN(c4ncccn4)CC3)o2)cc1", "Cc1nnc(NCc2ccccc2Cl)n1-c1ccc(F)cc1", "O=C(N[C@H]1CC[C@H](F)C1)c1ccnn1-c1ccc(Cl)cc1", "CC(C)CC(=O)N[C@@H]1CCC[NH+](Cc2ccc(Cl)nc2)C1", "Cc1ccc(CNC2CCN(c3ncc(Cl)cn3)CC2)cc1", "O=C(NCc1ccc(Cl)nc1)c1c[nH]c2ccc(Cl)cc12", "Fc1ccc(N2CCC([NH2+]Cc3ccc(F)cn3)CC2)cc1", "O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1", "CC(C)(C)c1cnc(C(=O)Nc2nnc3cccnn23)s1", "CC(C)(C)N1CCN(c2nnn(Cc3ccccc3)n2)CC1", "Cc1ccc(NC(=O)N2CCC(C(C)(C)C)CC2)c(C)n1", "Cc1cc(C(=O)Nc2n[nH]c(C(C)(C)C)n2)nn1C", "O=C(c1ccc(Cl)cn1)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "C[C@@H]1CCCC[C@]1(C)Cc1nc(Cc2ccc(Br)cc2)no1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cn1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cn1", "C[C@@H]1CCCN(C(=O)NCc2ccc3c(c2)OCCO3)C1", "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Br)cc2)C1", "CC(C)(C)c1ccc(-c2noc(-c3cnc4c(c3)OCCO4)n2)cc1", "CC(C)(C)c1nnc([C@H]2CCCN(Cc3ccccc3)C2)o1", "Nc1ncncc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(C1CCN(Cc2ccc(Cl)cc2Cl)CC1)N1CCOCC1", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(Br)cc2)CC1", "O=C(N[C@H]1CC[C@H](F)C1)c1ccnn1-c1cccc(Cl)c1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "CC(C)(C)c1ccc(Nc2nnnn2-c2ccccc2)cc1", "CC(C)(C)c1noc(C[NH+]2CCN(c3ccccc3)CC2)n1", "C[NH+]1CCN(c2ccc(NCc3ccc(O)cc3)cn2)CC1", "NS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCSC2)cc1", "O=C(C[NH+]1CCC[C@H](c2ccccc2)C1)Nc1ccccc1Cl", "O=C(Cc1ccccc1Cl)Nc1cnc(N2CCOCC2)nc1", "Cc1cn[nH]c1C(=O)N1CC[NH+](Cc2ccccc2Cl)[C@H](C)C1", "O=C([O-])c1ccc(CN2CC[C@@H]([NH+]3CCCCC3)C2=O)cc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "Cc1csc(N2CC[C@H](NC(=O)c3ccc(Cl)nc3)C2)n1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3nnc(C)s3)C2)cc1", "CC(C)(C)c1ccc(Nc2nnc(-c3ccncc3)s2)cc1", "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2N)cc1", "Cc1cnc(C(=O)N2CCC(Cc3ccccc3Cl)CC2)cn1", "O=C(c1ccc(Cl)nc1)N1CC[NH+](Cc2ccccc2Br)CC1", "Cn1cc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cn1", "CCS(=O)(=O)c1cnc(NCc2ccc(Cl)cc2)nc1", "NC(=O)c1ccc(C[NH+]2CCN(c3ncccc3Cl)CC2)cc1", "FC(F)(F)c1cc(CNc2ccccc2I)ccc1Cl", "Clc1nc(CNc2ccc(Br)nc2)nc(-c2ccccc2)n1", "CNc1nc(Br)cnc1-c1ccc(Cl)cc1Cl", "Cc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)nn1", "C[NH+]1CCN(c2ccccn2)CC1", "CC(C)(C)c1cccc(CN)c1", "Clc1ccc(CN2CCN(c3nnnn3C3CC3)CC2)cc1", "Cc1nnc(CN2CCN(Cc3ccc(Cl)cc3)CC2)n1C", "O=C(NCc1ccccn1)[C@@H]1CSc2ccc(Br)cc2C1", "Clc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1", "Fc1ccc(-c2nc(SCc3ccc(Cl)cc3Cl)n[nH]2)cc1", "c1ccc(N2CCN(Cc3nc(C4CCCCC4)no3)CC2)nc1", "Clc1ccc(-c2noc(C[NH2+][C@@H]3CC34CCOCC4)n2)cc1", "Cc1nc(C)c(C(=O)Nc2nnc(C(C)(C)C)s2)s1", "CC(C)(C)c1nnc(-c2ccc(CN3CCOCC3)cc2)o1", "C[C@@H]1CCCCN1C(=O)[C@@H]1CCCC[NH+]1Cc1ccc(Cl)cc1", "O=C([O-])c1ccc(C[NH+]2CCN(C(=O)CCCF)CC2)cn1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(F)cc1", "Cc1ccc(-c2ccc(NCc3ccc(Cl)cc3)nn2)cc1", "Fc1ccc([C@@H]2OCC[C@@H]2[NH2+]Cc2ncc(Cl)cc2Cl)cc1", "O=C([C@H]1CC=CCC1)N1CCN(Cc2cccc(Cl)c2)CC1", "O=C(Nc1ccc(Cl)nc1Cl)c1cnc(N2CC=CC2)nc1", "O=C(c1cnns1)N1C[C@@H]2C[C@@H](c3ccccc3)CC[NH+]2C1", "CCCC(=O)N1CCC(NC(=O)c2cnc3ccccc3n2)CC1", "CC[NH+]1CCN(C(=O)c2ccc(-c3nc(C)no3)cc2)C[C@@H]1C", "CC(C)(C)c1nsc(NC(=O)N2CCc3[nH]ncc3C2)n1", "Cc1c(C(=O)NC2CC[NH+](C)CC2)ncnc1C(C)(C)C", "CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1", "CC(C)(C)n1c(Cc2ccccc2)nnc1N1CCCCC1", "Cc1ccc(C(=O)NCCc2ccc(Cl)c(Cl)c2)c(C)n1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)nc1", "CC(C)(C)c1ccc(-c2noc(CN3CCOCC3)n2)cc1", "Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2C)cc1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Nc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "O=C(NCc1ccc2c(c1)CCCN2)c1ccc(Cl)nc1", "Cn1c(CNC(=O)Cc2ccccc2)nc2ccccc21", "Cc1ccc(C(=O)N[C@H]2C[NH2+]CC[C@@H]2c2ccccc2)c(C)n1", "Cc1nnc(-c2ccc(C=O)cc2)s1", "O=C(Nc1ccc(Cl)nc1)N1CCCN(c2ncccn2)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1cccnc1F", "Cc1c(C(=O)NC2CCCCCC2)nnn1-c1ccc(Cl)cc1", "Clc1ccc(CNc2ncnc(-c3ccccc3)n2)cc1Cl", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)c2ccc(Cl)nn2)nc1-c1ccccc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)n1", "O=C(NCc1ccc(Cl)cn1)c1ccc2c(c1)CCCC2", "Cc1ccc2nnc(CNC(=O)c3ccc(Cl)cc3)n2c1", "Nc1nnc(SCc2ccccc2)c(-c2ccc(Br)cc2)n1", "Nc1ccc(C(=O)N2CCC(Cc3ccc(Cl)cc3)CC2)nn1"], "t_gen": 43.824, "t_surrogate": 0.0, "t_oracle": 43.824, "t_ddpp": 5.08, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 700, "cumulative_ddpp_steps": 1400, "wall_sec": 1303.808, "elapsed_sec": 48.904}
{"epoch": 28, "f_star": 0.15046906471252441, "n_oracle_calls": 3596, "epoch_fa_scores": [-1.6964536905288696, -1.347677230834961, -0.758268415927887, -1.0626600980758667, -0.769041121006012, -1.115628719329834, -1.0284944772720337, -0.7488685846328735, -0.9017484784126282, -0.8888312578201294, -0.8091415762901306, -0.687995970249176, -1.0316448211669922, -1.013006567955017, -0.7972370386123657, -0.5522854924201965, -0.5517653226852417, -0.867411196231842, -0.8320078253746033, -0.8763052821159363, -0.8992777466773987, -0.35994473099708557, -0.9597765207290649, -0.810936689376831, -0.6943542957305908, -1.019382119178772, -0.9634572863578796, -1.2392739057540894, -0.6357726454734802, -1.03978431224823, -0.6248220801353455, -0.8575414419174194, -0.6700553297996521, -0.8778195977210999, -0.8385742902755737, -0.5501267910003662, -0.7194843888282776, -0.7310110330581665, -0.6571442484855652, -1.0155221223831177, -1.2429709434509277, -0.7180020809173584, -0.8966103792190552, -1.1612719297409058, -0.7292611002922058, -0.6337870359420776, -0.48454713821411133, -0.7438073754310608, -0.6038114428520203, -0.7316250205039978, -0.782501757144928, -0.7809447646141052, -0.5857683420181274, -1.0656459331512451, -0.8347861766815186, -0.5737580060958862, -1.0705739259719849, -0.8844069838523865, -0.8505599498748779, -0.6324939131736755, -0.6208244562149048, 0.137322798371315, -0.6856027245521545, -0.2951814532279968, -1.2162399291992188, -1.2043274641036987, -0.9015113115310669, -0.27272307872772217, -0.6821803450584412, -0.9104903340339661, -0.722334086894989, -0.7832733392715454, -1.0913504362106323, -0.5497248768806458, -1.2438772916793823, -0.8919079303741455, -1.0076347589492798, -1.1913243532180786, -0.9065732359886169, -0.8686462044715881, -0.9736523628234863, -0.6264188289642334, -1.3696537017822266, -0.772789478302002, -0.5257736444473267, -0.455131471157074, -0.6168892979621887, -0.6757259964942932, -1.0963208675384521, -1.06740140914917, -0.4291802644729614, -0.8009256720542908, -0.6324366927146912, -0.891644299030304, -0.7783758044242859, -0.9938920140266418, -0.780859112739563, -0.7257962226867676, -0.5026524662971497, -0.8783499598503113, -0.9729811549186707, -0.9287000894546509, -0.823885440826416, -0.6513044238090515, -0.4912199378013611, -0.7615001201629639, -0.7312226891517639, -0.8380579948425293, -0.8377000689506531, -0.6354954838752747, -0.06399433314800262, -0.049091532826423645, -0.7798712253570557, -1.1352849006652832, -0.4099786579608917, -1.2009780406951904, 0.15046906471252441, -0.5299065113067627, -0.5333269834518433, 0.1415693312883377, -0.047269921749830246, -0.6268636584281921, -0.5370092988014221, -0.5523213148117065], "epoch_fa_smiles": ["O=C1CCCN1c1ccc(Cl)cc1", "O=C(Cc1cncc(O)c1)N[C@@H]1CCCN(c2ccccc2)C1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)s1", "c1ccc(-c2nnc(CN3CCN(c4ncccn4)CC3)o2)cc1", "c1cnc([C@H]2CCC[NH+](Cc3ccc(-c4nn[n-]n4)cn3)C2)nc1", "CN(C)c1cccc(C(=O)N2CCCC[C@@H]2c2ccncc2)c1", "Cn1cc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)cn1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "c1cnc(C2CCN(Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "CC(C)c1ccnc(C(=O)N2CCN(c3ccccc3)CC2)n1", "Cc1csc(NC(=O)c2cnn(-c3ccc(F)cc3)n2)n1", "CCn1nnnc1N1CC[NH+](Cc2ccc(Cl)cc2)[C@H](C)C1", "CC(C)CC(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "Cn1cc(C(=O)Nc2cn(-c3ccc(Cl)cc3)nn2)cn1", "CN(C(=O)c1ccc(N2CCCCC2)nc1)c1ccc(Cl)cn1", "CN(C(=O)c1cnn(-c2ccc(Cl)cc2)n1)c1ccccc1Cl", "O=C(NCCc1ccc(Cl)cc1Cl)c1ncnc2ccccc12", "CN(C(=O)c1ccc(Br)cn1)C1CCN(c2ccccc2)CC1", "CN(C(=O)c1ccc(Cl)cc1)c1nccnc1-c1ccccc1", "CC(C)C1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1C", "c1cc(N2CCOCC2)ncc1Nc1ccc(-c2nn[n-]n2)cn1", "N#Cc1ccc(C(=O)N2CCN(c3cc(F)c(F)cc3F)CC2)cc1", "O=C(c1noc2c1CCCC2)N1CCC[C@@H](C[NH+]2CCCC2)C1", "CN(C(=O)[C@@H]1CCCN(c2cccc(Cl)c2)C1)c1cccnn1", "Cc1nc(N2CCN(C(=O)Nc3ccccc3C)CC2)n(C)n1", "CCCCCC(=O)N1CCC(NC(=O)c2ncc(Cl)s2)CC1", "CN(CC(C)(C)[NH3+])C(=O)c1cnn(-c2ccc(Cl)cc2)c1", "CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCC2(CCCC2)C1", "Fc1ccc(SCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cn1ncc2c1CCCN2C(=O)NC1CCCC1", "CCN1CCN(C(=O)c2nnn(-c3ccc(Cl)cc3)c2N)CC1", "Cc1nc(Cl)ccc1NC(=O)[C@H](C)Cc1cccc(Cl)c1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)no2)s1", "c1cnc(NC2CCN(c3cccc(-c4nc[n-]n4)c3)CC2)nc1", "Cc1nnc(N2CCN(C(=O)CSc3nccs3)CC2)s1", "CSCC(=O)N1CCN(C(=O)c2cc(Cl)cc(Cl)c2O)CC1", "Cc1nsc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)n1", "O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(Cl)cc2s1", "CN(CCc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)nc1", "CN(C(=O)[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)C1CC[NH2+]CC1", "O=C(NCc1ccc2c(c1)OCCO2)c1cccc(Cl)c1", "Cc1nc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c(C)s1", "CN(C(=O)C1CCCCC1)C1CCN(c2ccc(Cl)cc2)CC1", "CN(CCC(C)(C)C)C(=O)c1cnn(C2CCCCC2)c1", "Cn1nc(C(=O)NCc2ncc(N)cn2)c2ccccc21", "O=C(N[C@H]1CCCN(c2ncncc2Cl)C1)c1ccc(Br)cc1", "O=C(NC1CCN(c2cccnn2)CC1)c1ncc(Cl)cc1Cl", "Cc1ccc(C(=O)N[C@@H]2CCCN2c2nnc(C)s2)cn1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1nc2ccccc2s1", "O=C(NCc1ccc2c(c1)CCO2)c1ncc(Cl)cc1Cl", "Cn1ncc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "Cc1csc(-c2ncsc2C(=O)NC2CC[NH+](C)CC2)n1", "CC(C)c1ccc(N2CCN(C(=O)c3ccnn3C)CC2)nn1", "CN(C(=O)N1CCC([NH3+])CC1)C1CCN(c2ccccc2)CC1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](CCC2CCCCC2)CC1", "CC(CN1CCOCC1)NC(=O)c1ccc(Cl)c(Cl)c1Cl", "Cn1ccc(C(=O)Nc2ccnn2-c2cccc(Cl)c2)n1", "Clc1ccc(SCCc2nnc(-c3cccc(Cl)c3)o2)cc1", "c1ccc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cn3)CC2)nc1", "CN(C[C@H]1CC12CC[NH2+]CC2)C(=O)c1nc2ccccn2c1Br", "O=C(Nc1nc2ccccc2s1)N1CCC[C@H](c2nn[n-]n2)C1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CCN(c2nc3ccccc3s2)CC1", "O=C(c1ncc2ccccn12)N1CCN(c2ccc3c(c2)CCC3)CC1", "O=C(c1ccc2c(c1)CCC2)N1CCN(c2nnc3n2CCCC3)CC1", "Cc1ccc(CC(=O)Nc2ccc(N3CCOCC3)cc2)nn1", "O=C(Cc1ccc(Cl)nc1)Nc1ccc(N2CCOCC2)cc1", "Cn1cc(CCNC(=O)c2c[nH]c3ccc(Br)cc23)cn1", "CN(C)c1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)nc1", "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)nn1", "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1", "Cc1nnc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "Cc1nnc(C(=O)NC2CCN(C(=O)C(C)C)CC2)s1", "CN(C(=O)N[C@@H]1CC12CCCCCC2)[C@@H]1CCC(F)(F)C1", "CC(C)n1nnnc1[C@@H]1CCCN(C(=O)c2ccccc2F)C1", "CCSc1cccc(NC(=O)CCc2ncnn2C)c1", "Clc1ccccc1-c1noc(CNC2CCCC23CCCCC3)n1", "CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)nn1", "CN(C)c1ccc(NC(=O)c2ccc3c(c2)CCN3)cc1", "O=C(Cc1nnc2n1CCCC2)NCc1ccc(Cl)cc1", "CC(C)N1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1", "O=C(CC1CC1)N1CCN(C(=O)c2ccc(Cl)s2)CC1", "O=C(Nc1nc2ccccc2s1)N1CCC(c2nn[n-]n2)CC1", "CN(C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1)C1CCCCC1", "CC(C)C(=O)N1CCC(N(C)C(=O)c2cncc(F)c2)CC1", "CC(C)c1csc(N2CCN(C(=O)c3ccc(Br)cn3)CC2)n1", "Cc1nc(C(=O)N[C@@H](C)Cc2ccc(Cl)cc2Cl)c(C)[nH]1", "Cn1ccnc1C1CCN(C(=O)Nc2ccc(F)cc2Cl)CC1", "O=C(c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccccn2)CC1", "O=C(NCCc1ccc(Br)cc1)c1ccc2c(c1)C[NH2+]C2", "O=C(Cc1n[nH]c2ccccc12)NCc1cccc(Br)c1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2nccnc2Cl)CC1", "C[C@@H]1C[C@H]1C(=O)N1CCN(c2nc(-c3ccccc3)cs2)CC1", "Cc1ccc(NC(=O)C2CCN(c3ncccc3Cl)CC2)nn1", "Cc1cc(F)ccc1NC(=O)c1ncc(N2CCOCC2)cn1", "CN(C(=O)C1CCN(c2ccc(Cl)nn2)CC1)c1ccccc1", "CCCCC(=O)N1CC[C@@H](N(C)C(=O)c2ccc(Cl)cc2)C1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3nc(C)ns3)C2)nc1", "O=C(NC1CCN(c2cc(Cl)ccn2)CC1)c1ccccc1Cl", "Clc1ccc(CNc2nc(Cl)nc(N3CCSCC3)n2)cc1", "CC(C)N1CC[NH+](Cc2noc(-c3ccc(F)cc3)n2)CC1", "CN(c1ncccn1)[C@H]1CCCN(C(=O)c2ccc(O)cc2)C1", "O=C(c1nc2ccccc2s1)N1CCC[C@@H](Cn2cncn2)C1", "O=C(Nc1ccccc1)C1CCN(c2ncc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(c2nccnc2Cl)C1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)nn2)C1)c1ncccc1Cl", "Cc1ccc(C(=O)N2CCC(Nc3ncccn3)CC2)c(Cl)c1", "Cc1cccc(C(=O)Nc2csc(-c3nnc(C)s3)n2)c1", "O=C(c1ccc(Cl)nc1)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "Clc1ccc(-c2noc(-c3ncccc3CC3CC3)n2)cc1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1", "O=C(c1ccc2nncn2c1)N1CCN(c2cc(F)c(F)cc2F)CC1", "N#Cc1cncc(C(=O)N2CCN(c3c(Cl)cc(Cl)cc3Cl)CC2)c1", "Cn1nc(C(=O)N2CCN(Cc3nccs3)CC2)cc1Cl", "O=C(NC1CCCC1)C(=O)N1CCN(c2ncccn2)CC1", "O=C(c1ccc2n[nH]cc2n1)N1CCN(c2ccc3c(c2)CCC3)CC1", "O=C(c1cc2ccccc2o1)N1CCC(C[NH+]2CCCC2)CC1", "O=C(c1nnc2n1CCCC2)N1CCN(c2cc(Cl)cc(Cl)c2O)CC1", "Cc1cc(C(=O)N2CCN(c3ccc4c(c3)CCC4)CC2)nn1C", "O=C(c1ccc2nncn2c1)N1CCN(c2ccc3c(c2)CCC3)CC1", "O=C(c1cc(Br)c(Cl)cc1Cl)N1CCN(c2nc3ccccc3s2)CC1", "Cc1cc(C(=O)N2CCN(c3nnc4n3CCCC4)CC2)c(F)cc1F", "O=C(Nc1nc2ccccc2s1)N1CCC[C@H](c2nn[n-]n2)C1", "Cc1nn(C)cc1C(=O)N1CCN(c2ccc3c(c2)CCC3)CC1", "O=C(c1csc2ncccc12)N1CCN(c2ccc3c(c2)OCO3)CC1"], "t_gen": 40.453, "t_surrogate": 0.0, "t_oracle": 40.453, "t_ddpp": 5.756, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 725, "cumulative_ddpp_steps": 1450, "wall_sec": 1350.018, "elapsed_sec": 46.209}
{"epoch": 29, "f_star": 0.15046906471252441, "n_oracle_calls": 3720, "epoch_fa_scores": [-0.8601910471916199, -1.0987837314605713, -1.0286389589309692, -0.7261461615562439, -1.1158844232559204, -0.37284669280052185, -1.1733254194259644, -1.5872266292572021, -0.9080963730812073, -1.0634790658950806, -0.8556671142578125, -1.1047019958496094, -0.9678804874420166, -1.2150380611419678, -0.7647726535797119, -0.7113990187644958, -0.6437007188796997, -1.0670206546783447, -0.9435951709747314, -1.010974645614624, -0.7741753458976746, -1.0460453033447266, -0.6799100041389465, -0.6957656145095825, -1.4441847801208496, -0.8955538868904114, -1.5357468128204346, -0.5941447019577026, -0.9654561877250671, -0.5632383823394775, -0.37401649355888367, -0.6108158230781555, -0.6230581402778625, -0.9428930282592773, -0.9228764176368713, -1.1101943254470825, -1.0677464008331299, -1.1146223545074463, -0.7217611074447632, -0.6215001344680786, -0.5108831524848938, -0.7735545635223389, -1.633007526397705, -0.7487733364105225, -0.9777087569236755, -1.039230227470398, -0.726838231086731, -0.8782625794410706, -1.361046552658081, -0.7854819297790527, -0.8403192758560181, -0.9640423059463501, -0.4788645803928375, -5.0, -1.188675880432129, -1.3301904201507568, -0.7375162243843079, -1.011819839477539, -0.7354464530944824, -1.2224277257919312, -0.9904417991638184, -1.0245825052261353, -0.7687474489212036, -0.5439140200614929, -0.6013668775558472, -1.5608283281326294, -1.5849459171295166, -0.9564967751502991, -0.5806602239608765, -0.7373848557472229, -0.5556097626686096, -1.575893759727478, -1.0351918935775757, -1.43427574634552, -0.9565261602401733, -0.9842326641082764, -1.2074979543685913, -0.7800442576408386, -1.137650728225708, -0.8909667134284973, -0.6489516496658325, -1.6373337507247925, -1.2604798078536987, -1.533486008644104, -1.3399667739868164, -1.6110643148422241, -1.137670636177063, -1.0308603048324585, -0.9414135217666626, -0.9949820637702942, -1.4663736820220947, -0.8439797759056091, -0.8750653266906738, -0.9390625953674316, -0.8424118757247925, -0.8165066838264465, -1.2895090579986572, -0.8421157002449036, -0.8776478171348572, -0.9201964735984802, -1.8753080368041992, -0.900911271572113, -1.5073323249816895, -1.0390533208847046, -0.8109974265098572, -0.7951251864433289, -0.5825119018554688, -0.2775060832500458, -0.9224156737327576, -0.549246609210968, -1.1675455570220947, -1.8989880084991455, -1.4291799068450928, -1.0082091093063354, -0.9529168009757996, -0.5502920746803284, -1.154572606086731, -0.8481919169425964, -0.544921338558197, -0.908397912979126, -0.8766135573387146, -0.5370305776596069, -0.9471241235733032, -0.7247619032859802], "epoch_fa_smiles": ["Nc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)n1", "CC(C)C(=O)N1CCC[C@H](NC(=O)c2cnn(C)c2)C1", "Cc1ccc(CN2CCN(C(=O)c3cnccc3Cl)CC2)cc1", "Cc1ccc(C)c(-c2ccc(NC(=O)c3nnnn3C)cc2)c1", "Cc1ccc(C[NH2+][C@@H]2CCO[C@@H](c3cccc(Br)c3)C2)nn1", "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)nc2ccccc12", "C[C@H](Cc1ccc(F)cc1)Sc1nnc(-c2ccccc2)o1", "CCc1ccc(NCc2ccc(S(N)(=O)=O)cc2)cc1", "Cc1ccc(N2CCC(NCc3cccc(Cl)c3)CC2)nn1", "CC(C)C(=O)N1CC[C@@H](NC(=O)c2ccc(Cl)cc2)C1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cn3)s2)o1", "CN(C)C(=O)NCc1ccc(-c2nn[n-]n2)cn1", "Clc1ccc(CN2CCC(Nc3ccc(Cl)cn3)CC2)cc1", "C[C@@H]1CN(C(=O)c2cccnc2NC(=O)[O-])C[C@H](C)O1", "Cc1nnc(-c2ccc(NCc3ccc(Cl)cc3Cl)cc2)o1", "NC(=O)[C@@H]1CCCN1c1nnc(Cc2ccc(Cl)cc2)s1", "O=C(NCc1cncc(Br)c1)c1n[nH]c2ccc(Cl)cc12", "C[C@@H]1COCCN1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "Cc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)nn1", "c1ccc(-c2nc(C[NH+]3CCN(c4ncccn4)CC3)no2)cc1", "Clc1ccc(N2CCC(NCc3cnc(Cl)cn3)CC2)cc1", "Cn1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)no2)n1", "O=C(Nc1ncc(Cl)cc1Cl)C1CCN(c2ccccc2)CC1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)nn2)CC1", "O=C(CC(F)(F)F)N[C@H]1CCCN(Cc2ccccc2)C1", "O=C(NCc1ccc(F)c(Br)c1)[C@H]1C[C@H]1C1CCOCC1", "CC(C)(C)Cc1ccc(NC(=O)CC2CCCCC2)cc1", "Cc1nnc(N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)s1", "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ncccn1)N1CCC[C@H](c2ncc(Cl)cc2Cl)C1", "[NH3+][C@H]1CCc2cc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)sc2C1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1nc(NCc2ccc(F)cc2)ncc1N1CCOCC1", "Cc1cc(N[C@H]2CCC[NH+](Cc3ccccc3)C2)nc(C)n1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)n1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)co1", "Cc1ncccc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)nc2)C1", "CC1(C)CN(C(=O)c2ccc(-c3ccc(Cl)cc3)nn2)CC[C@H]1O", "O=C(Nc1nnc(Cl)s1)c1cnn(-c2ccc(Cl)cc2)n1", "O=C(Nc1ccc(-c2ccc(Br)cn2)cc1)c1nccnc1F", "O=C(c1cccc(Cl)c1)N1CCNCC1", "CCN1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)nn2)CC1", "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3cccnc3)C2)c(C)n1", "CC(C)C1CCN(C(=O)N2CCN(c3ccccc3)CC2)CC1", "O=C(c1cccs1)N1CCN(c2nc(-c3cccs3)ns2)CC1", "CCCC(=O)N1CCC[C@@H](NC(=O)c2ccc(C)cc2I)C1", "CN1CCN(c2ncc(Cl)cn2)CC1", "Cc1nc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cs1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(Nc1ccc(Cl)nc1)Nc1ccc2c(c1)CCCC2", "Clc1nc(NCC2CCCCC2)nc(-c2ccc(Br)cc2)n1", "C1CCC(n2c3nnc2SC3)CC1", "NC(=O)c1ccc(N2CCc3ccccc32)nc1", "O=C(Nc1ccccc1)c1nc2cnccc2s1", "Nc1nccnc1N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCC[C@@H](N2CCCC2=O)C1", "COc1cnc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "C[C@H]1CC(=O)N(c2ccc(NC(=O)c3ccncc3)cc2)C1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)nc3)cc2)CC1", "Cn1c(SCc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1", "FC(F)(F)c1ccc(CNc2ncc(Br)c(Cl)n2)cc1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CC(C)S(=O)(=O)Nc1ccc(CN2CCCCC2)cc1", "c1ccc(CN2CCN(c3cccnn3)CC2)cc1", "C[C@H]1CCCCN(C(=O)Nc2cccc(-c3ncnn3C)c2)C1", "Cc1ncc(C(=O)N[C@H]2CCCN(c3nnc(C)s3)C2)s1", "Cc1nnccc1NC(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "Cc1cc(I)ccc1NC(=O)c1cnc(C(F)(F)F)nc1", "C[C@]1(NC=O)CCN(c2ccc(Cl)cn2)C1", "C[NH+]1CCC(NC(=O)Nc2nc3c(s2)CCCCC3)CC1", "Cc1cccnc1NC(=O)c1ccc(F)cc1", "Nc1c(CNC(=O)Cc2ccccc2)sc2c1CCCC2", "O=C(c1c[nH+]c2n1CCCC2)N1CCN(Cc2cccs2)CC1", "CC(N)CC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "O=C(NC[C@@H](O)C1=CCCC1)c1ccc(-c2nn[n-]n2)cc1", "CCc1cccc(C(=O)N2CCN(c3ncc(C)cn3)CC2)c1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1cncnc1Cl", "CCc1cccc(NC(=O)N[C@@H]2CC[C@H](O)C2)c1", "O=C(c1ccc(Cl)nc1)N1CCN(CCc2ccccc2)CC1", "O=C(Nc1ccc(Cl)cc1)NC1CCS(=O)(=O)CC1", "Cc1ncc(CNC(=O)CCCc2ccc(Cl)cc2)cn1", "c1nc(CNc2ccc3c(c2)OCCO3)cs1", "O=C(c1ccc(Cl)cn1)N1CCN(CCc2ccccc2)CC1", "C[C@@H]1CCN(c2ccc(NC(=O)c3ccnn3C)cc2)C1=O", "COc1cc(C(=O)N2CCN(c3cnccn3)CC2)ccc1C", "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cn1", "O=C(Cc1cccnc1)NC[C@H](O)Cc1ccc(Br)cc1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCSCC2)nc1", "O=C(c1ccc(Cl)nc1)N1CCN(C(=O)c2ccsn2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)c3nncs3)CC2)cn1", "Cn1ccc(C(=O)Nc2nc(-c3cccc(Cl)c3)cs2)n1", "CC(C)(O)CN1CCC[C@H](NC(=O)c2ccc(Cl)cc2)C1", "Nc1ncccc1C(=O)N1CCC(Oc2ccc(Cl)nc2)CC1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "CC(C)c1ccc(N2CCN(C(=O)c3ccnn3C)CC2)cc1", "CCc1ccc(C(N)=O)cc1", "COc1cccc(C(=O)N2CCN(c3ccc(Br)nc3)CC2)c1", "O=C(NC[C@H]1CCCCO1)Nc1ccc(Cl)nn1", "C[C@@H]1CCCC[C@H](NC(=O)N2CCN(c3ncccn3)CC2)C1", "Cc1ccc(-c2nnc(C(=O)Nc3nnc(C)s3)o2)cc1", "Clc1ccc(-c2nnc(SCCc3ccc(Cl)cn3)o2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Cc1ccc(-c2nnc(N3CCC(c4nnc5n4CCCC5)CC3)o2)cc1", "C[C@H]1C[NH+](CCC(=O)Nc2ccc(-c3nn[n-]n3)cc2)CCS1", "O=C(N1CCN(c2nnc(-c3ccc(Cl)cc3)o2)CC1)C(F)(F)F", "CC(=O)Nc1ccc(SCc2nnnn2C)cc1", "CC1CC[NH+](CCS)CC1", "O=C1C[C@H](NC(=O)c2ccc(N3CCCCC3)cc2)CCN1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C([C@@H]1CCCC[C@H]1F)N1CCC(Oc2ccc(Cl)cc2)CC1", "CSc1nnc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1N", "O=C(C1CCCCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cn2)CC1", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1C", "Cc1ccc(CNC(=O)c2csc3ccc(Cl)cc23)cn1", "CCC1CCN(C(=O)c2nnn(-c3ccc(Cl)cc3)c2C)CC1", "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "Cn1ccc(C(=O)Nc2nc(-c3cccc(Cl)c3)ns2)n1"], "t_gen": 42.289, "t_surrogate": 0.0, "t_oracle": 42.289, "t_ddpp": 5.354, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 750, "cumulative_ddpp_steps": 1500, "wall_sec": 1397.662, "elapsed_sec": 47.643}
{"epoch": 30, "f_star": 0.15046906471252441, "n_oracle_calls": 3844, "epoch_fa_scores": [-1.1282464265823364, -0.6185085773468018, -0.6679610013961792, -0.91446852684021, -0.9908459186553955, -0.9198259115219116, -0.7166999578475952, -0.9334186911582947, -0.6754655241966248, -0.710773229598999, -1.094012975692749, -0.6921049952507019, -1.1187089681625366, -0.7783372402191162, -1.1366429328918457, -1.6335877180099487, -0.9070326685905457, -0.6339439153671265, -1.036761999130249, -1.3732564449310303, -1.1774832010269165, -1.217095971107483, -0.6125770807266235, -0.6661106944084167, -0.9804897904396057, -0.5365409255027771, -1.1712936162948608, -0.56635981798172, -0.6584935188293457, -0.7234377264976501, -0.888900876045227, -1.0966389179229736, -0.7286266088485718, -1.0358012914657593, -0.6588703989982605, -0.873200535774231, -0.7515249252319336, -0.8262010216712952, -1.5360568761825562, -0.9430711269378662, -0.8715617656707764, -0.7699570059776306, -0.85600745677948, -1.029887080192566, -0.7419512271881104, -0.7166951298713684, -1.002297043800354, -0.5970700979232788, -0.7273047566413879, -0.7407499551773071, -0.7703268527984619, -0.5094139575958252, -1.1927556991577148, -0.8328006863594055, -0.7960768342018127, -1.0431879758834839, -0.6838253736495972, -0.8333936333656311, -1.192775845527649, -1.0013631582260132, -0.9612933993339539, -0.8199561834335327, -1.3072713613510132, -0.654289722442627, -0.8902586698532104, -1.2512619495391846, -1.133162021636963, -0.8709137439727783, -0.7375528216362, -1.6502470970153809, -1.114391565322876, -0.6994069814682007, -1.786332607269287, -0.962132453918457, -1.0596667528152466, -1.3314533233642578, -1.633776068687439, -0.6152164340019226, -0.71147221326828, -0.9360384345054626, -0.6663252115249634, -1.1136131286621094, -0.8188362717628479, -0.9957441091537476, -1.0188016891479492, -0.6989212036132812, -1.1906123161315918, -0.6882684230804443, -0.8884979486465454, -0.5539852976799011, -0.7838860154151917, -1.0062997341156006, -1.0814130306243896, -1.0277055501937866, -0.912744402885437, -0.8236437439918518, -0.846357524394989, -1.1662988662719727, -0.846007764339447, -0.7381619811058044, -1.2208483219146729, -0.6874890923500061, -0.49194854497909546, -0.7285863161087036, -1.1217589378356934, -0.7912874817848206, -1.2725837230682373, -0.8140318393707275, -1.0535941123962402, -1.0656174421310425, -1.0721796751022339, -0.35627758502960205, -0.7813689112663269, -0.7863078713417053, -0.9471990466117859, -1.1329915523529053, -0.8951666951179504, -1.5552361011505127, -0.45388156175613403, -0.6193517446517944, -1.022780179977417, -0.593272864818573, -1.5208873748779297, -0.7977803349494934], "epoch_fa_smiles": ["Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Nn1c(NCc2ccccc2)nnc1-c1ccc(Cl)c(Cl)c1", "CSc1nccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "O=C(Nc1ccc(F)cc1I)N1CCO[C@@H](c2ccccc2)C1", "CCc1ccc(-c2nnc(NC(=O)[C@H]([NH3+])C(C)C)s2)cc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "CS(=O)(=O)c1cccc(C(=O)N2CCCC[C@@H]2C(F)(F)F)c1", "C[C@H]1CCC[NH+](C2CCN(C(=O)Nc3nccnc3Cl)CC2)C1", "Cc1ncc(-c2csc(NC(=O)c3ccc(F)cc3)n2)s1", "c1ccc(-c2ccc(Sc3nnc(-c4ccncc4)o3)cc2)cc1", "CC(C)N1CCN(Cc2nc(-c3ccc(Cl)cc3)n[nH]2)CC1", "Cn1cc(NC(=O)N2CCC[C@@H]2c2cccc(Cl)c2)cn1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)nn1", "Oc1cnc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cn1", "C[C@H]1CN(c2cccc(NC=O)c2)C[C@H]1[NH3+]", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)nc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2n1CCCC2", "O=C(Nc1ccc(Cl)nc1)N1CCCC[C@@H]1C1CCCCCC1", "CN1CCN(C(=O)c2ccc(OCC(=N)S)cc2)CC1", "O=C(NCc1cccc(Cl)c1)C(=O)c1ccc(Cl)cc1", "CC1CCN(C(=O)CNC(=O)c2cccc(Cl)c2)CC1", "CC(C)(C)c1cccc(NC(=O)c2ccc(Cl)nc2Cl)c1", "Cc1nnc(C(=O)N2CCN(C(=O)c3cccnn3)CC2)s1", "C[C@H]1CCN(c2ccc(NC(=O)c3cncn3C)cc2)C1=O", "CSC1CCN(C(=O)C2CCN(c3ccc(Cl)nn3)CC2)CC1", "CC(C)(F)C(=O)NC1CC[NH+](Cc2ccccc2Cl)CC1", "Cc1nonc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(-c2nc3cnccc3s2)cc1)c1nn[n-]n1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Br)cn2)CC1", "COc1ccc(C(=O)NCc2nnc(Cl)s2)nc1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC1CC(c2ccc(F)cc2)C1)c1cccc(Cl)c1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2cnccc2s1", "Clc1ccc(CNc2cccc(-c3ncc(Cl)cn3)c2)cc1", "O=C(C1CCN(c2cccc(Cl)c2)C1=O)N1CCC2(CCCC2)CC1", "O=C(Nc1ncc(F)cc1Cl)c1cccc(N2CCOCC2)c1", "CC(C)(C[NH3+])C(=O)N[C@H]1CCC[NH+](Cc2ccccc2)C1", "O=C(NCc1ccc(Br)nc1)c1ccc2c(c1)CC[NH2+]C2", "Cc1cnc(-c2cccc(NC(=O)c3cn(C)nn3)c2)s1", "Cc1nccc(C(=O)NC[C@H](O)c2ccc(Cl)c(Cl)c2)n1", "Cc1ccc(NC(=O)c2cnn(-c3ccnc(Cl)c3)c2)s1", "NS(=O)(=O)c1cccc(C(=O)N2CCC(c3cccnc3)CC2)c1", "CCc1cccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)c1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "CN(C)c1ccc(C(=O)N2CCCC(c3ncccn3)C2)cc1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(F)cn1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1nc2ccccc2s1)[C@H]1CCCN1c1ncccn1", "O=C(c1cccnc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(O)cc2)CC1", "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)nc1", "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1cccnc1Cl", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nc[n-]n2)cc1", "Fc1ccc(CN2CCN(Cc3ccc(Br)cn3)CC2)cc1", "O=C(Nc1nccnc1F)N1CCC(c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)o1", "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1", "O=C([O-])N1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1", "Cc1csc(NC(=O)c2ccc(-c3nnc(C)o3)cc2)n1", "Clc1ccc(C[NH+]2CCC(Nc3ncc(Cl)cn3)CC2)cc1", "C[C@@H]1CN(c2ccccc2NCc2ccccn2)C[C@H](C)O1", "Nn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1", "Cc1cccnc1C(=O)N1CCC[C@@H](Cc2ccc(Cl)cc2)C1", "Fc1cc(CN2CCN(Cc3ccccc3)CC2)ccc1Cl", "CN1CCN(c2ccc(NC(=O)c3ccccn3)cc2)C1=O", "O=C(c1ccccc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1", "CC(C)(C)NC(=O)c1cccnc1-c1ccc(Cl)cc1Cl", "Cc1cc(NC=O)n(C(C)(C)C)n1", "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C1CCCCN1c1ccccn1", "CC(C)CC(=O)N1CCCC(NC(=O)c2ccc(Cl)cc2)C1", "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3cccnc3)CC2)nc1", "C[C@@H](Cc1ccccc1)N1CCN(C(=O)C2CCCCC2)CC1", "CC(=O)N1CCN(C(=O)c2ccccc2)CC1", "O=C(N[C@H]1CCCN(c2cc(Cl)ccc2Cl)C1)c1ncccn1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "O=C([C@H]1CCCN1C(=O)C1CCCCC1)N1CCC[C@@H](F)C1", "O=C(N[C@H]1CCCCN1c1ccncn1)c1ccc(Cl)cc1F", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "O=C(Nc1nc2ccccc2[nH]1)N1CCC(c2nccs2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCC(N2CCCC2=O)CC1", "Cn1cc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)cn1", "Cc1nsc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)n1", "N[C@@H]1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "C[C@@H]1CCCC[NH+]1C1CCN(C(=O)Nc2cnc(Cl)cn2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC(c2ccccc2)CC1", "Cc1ncc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)s1", "O=C(Nc1cccc(-c2nnc3ccccn23)c1)c1cnsn1", "COc1cccc(-c2nnc(NC(=O)CC(C)(C)F)s2)c1", "O=C(Cc1n[nH]c2ccc(Cl)cc12)NCc1ccccc1", "CC(C)C[C@@H](C)C(=O)NCc1ccccc1-n1cnnn1", "O=C(Nc1ccc(-c2nc[n-]n2)cc1)c1cc2cccnc2[nH]1", "CC(C)CN1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "NC(=O)c1nnc(C2CCN(C(=O)c3ccccc3)CC2)s1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "Cc1ncncc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "Cn1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cn1", "Clc1ccc(CN2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "Cc1nnc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)s1", "CC(C)c1nnc([C@H]2CCCCN2C(=O)c2ccccc2Cl)s1", "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1Cl)c1ccc(Br)cc1", "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1csc(-c2ccccc2)n1", "O=C(Nc1ccc(-c2nnns2)cc1)c1cn2ccccc2n1", "O=C(NCc1ccc(Cl)cn1)N1CCC2(CCCCC2)C1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1cccnc1F", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "O=C(c1ccccc1O)N1CCN(Cc2cccc(Cl)c2)CC1", "O=C(Nc1cccc(-c2cccnc2)c1)c1ccc(Cl)cc1[O-]", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2nn[n-]n2)cc1F", "Cc1ccc(NC(=O)c2ccc(-c3ccc(C)nn3)cc2)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nnc2ccccn12", "O=C(NCc1ccc(Cl)nc1)c1ccc2c(c1)CCCN2", "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)nc1", "Cc1cnc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)n1", "O=C(N[C@@H]1CC12CCC2)c1ccc(N2CCOCC2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "Cn1cc(C(=O)N2CC[C@@H](Nc3cccc(Cl)c3)C2)cn1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)N1CCCCC1", "CC(C)[C@H](O)C(=O)N[C@@H]1CCC[NH+](Cc2ccccc2)C1", "Clc1cccc(C[NH2+]C2CCN(c3ccc(Cl)nn3)CC2)c1"], "t_gen": 42.857, "t_surrogate": 0.0, "t_oracle": 42.857, "t_ddpp": 5.215, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 775, "cumulative_ddpp_steps": 1550, "wall_sec": 1445.734, "elapsed_sec": 48.072}
{"epoch": 31, "f_star": 0.15046906471252441, "n_oracle_calls": 3968, "epoch_fa_scores": [-0.9640029668807983, -0.8994681239128113, -1.571027398109436, -0.7656741738319397, -0.8433728218078613, -1.3209489583969116, -1.649373173713684, -0.5606474280357361, -0.2845682203769684, -1.2048766613006592, -1.0134308338165283, -0.5058647990226746, -1.5176368951797485, -0.719193160533905, -0.7957982420921326, -0.6363939642906189, -1.1638741493225098, -0.13878180086612701, -1.2496893405914307, -0.8604732751846313, -0.8506084084510803, -0.700893759727478, -0.6152961254119873, -0.6379311084747314, -0.6729860901832581, -1.0714049339294434, -0.8879228830337524, -1.178964614868164, -1.6570383310317993, -0.8870741128921509, -1.308735728263855, -1.1908936500549316, -0.6919746398925781, -1.266294240951538, -0.6641514301300049, -0.5655075907707214, -0.560460090637207, -0.7538841366767883, -0.9930652976036072, -1.1427403688430786, -0.8628338575363159, -1.8714865446090698, -0.9652619361877441, -0.8486988544464111, -1.151669979095459, -0.5059260129928589, -0.4116183817386627, -1.3973119258880615, -1.4744940996170044, -1.080145001411438, -0.762488603591919, -0.8244839906692505, -1.0661588907241821, -0.7070102691650391, -0.8890138268470764, -1.161808967590332, -0.7308564186096191, -0.7157301902770996, -0.5058530569076538, -1.0752454996109009, -0.6230011582374573, -0.7556836605072021, -0.916038990020752, -1.0907694101333618, -0.40714579820632935, -1.4445387125015259, -0.8252835273742676, -0.6674308776855469, -0.8730067014694214, -0.6379314661026001, -0.5762501358985901, -0.5409513711929321, -0.8862273693084717, -0.479557067155838, -0.5309502482414246, -0.9710559844970703, -1.5060224533081055, -0.8506483435630798, -0.7015490531921387, -1.5428645610809326, -0.6712742447853088, -0.7943153977394104, -0.7314910292625427, -0.5530521273612976, -1.4442315101623535, -1.2160173654556274, -1.8130428791046143, -0.9060429930686951, -0.7639830708503723, -0.8895410299301147, -1.0198581218719482, -0.8498317003250122, -0.640679121017456, -0.6993141770362854, -0.6011455059051514, -0.712859570980072, -0.423002690076828, -0.5490806102752686, -0.7689917683601379, -0.7097369432449341, -0.856235682964325, -0.723932683467865, -0.6792717576026917, -0.9116507172584534, -0.467846155166626, -0.5128418803215027, -1.996878981590271, -0.8642849922180176, -0.9165440201759338, -1.000646948814392, -0.8139248490333557, -0.990835964679718, -0.9393993616104126, -0.9243075251579285, -0.8439733386039734, -0.9828782081604004, -0.8518408536911011, -1.1450591087341309, -0.7472923994064331, -0.8720837831497192, -0.6570360660552979, -0.8586388230323792, -0.7881410717964172, -0.6379453539848328], "epoch_fa_smiles": ["O=C(NCc1ccc(Cl)cn1)c1ccc2c(c1)CCCC2", "c1ccc(-c2nnc(CCCSc3nc4ccccc4s3)o2)cc1", "C[C@H](OCc1ccccc1)C(=O)N1CCCC2(CCC2)C1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2Cl)CC1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1ccc(C(=O)N2CCN(CCc3ccncc3)CC2)cc1", "O=CN1CCN(c2cccc(Cl)c2)CC1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nc(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2ccccn12", "O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)CCO2", "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1", "Cn1c(Sc2ccc(-c3nn[n-]n3)cn2)nnc1-c1ccccc1", "O=C(NCC1(O)CCOCC1)c1ccc2c(c1)NCCC2", "O=C(Nc1ccncc1)[C@@H]1CCCN(c2ncc(Cl)cc2Cl)C1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)nc2)CC1", "CC(C)c1nc(-c2ccc(-c3nnc(C(C)Br)o3)cc2)no1", "O=C(c1ccc(Cl)cc1)N1CCN(CCc2cccnc2)CC1", "Cc1cc(C(=O)N2CCN(c3ncc(F)cn3)CC2)c2ncccc2n1", "CCc1ccc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)cc1", "O=C(c1ncccc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1", "Cc1nnc(C(=O)N2CC[C@@H](Cc3ccc(F)cc3)C2)s1", "CN(C)c1nnc(-c2ccc(Cl)cc2)n1CC1CCCCC1", "O=C(Nc1cccc(Cl)n1)N1CCN(c2cccnc2Cl)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "O=C(NCc1n[nH]c2ccccc12)c1cnc2ccccc2n1", "c1ccc(-c2csc(CNCc3nncs3)n2)nc1", "Clc1ccc(SCCc2nnc(-c3ccc(Cl)cc3)o2)cc1", "Cc1ccc(CCN2CCN(C(=O)c3ncccn3)CC2)cc1", "CCS(=O)(=O)N1CCN(Cc2ccccc2)CC1", "Cc1ncc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)s1", "O=C(c1[nH]ncc1Cl)N1CC[C@](O)(Cc2ccccc2)C1", "O=C(Cn1cncn1)N[C@@H]1CCN(c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(Cl)nc1)C1CCN(c2ncccc2F)CC1", "O=C1Cc2cc(NC(=O)NC3CCSCC3)ccc2N1", "CC(C)c1nnc(CNC(=O)c2scnc2Cl)s1", "Cc1nc(Cc2nc(-c3ccc(C(C)C)cc3)no2)c(C)s1", "CC(C)c1nnc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "CC(C)c1nnc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "Cc1ccc(CCN2CCN(C(=O)c3ncnn3C)CC2)cc1", "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)nn1", "CC(C)(C)C[NH+]1CCC[C@H](NC(=O)c2ccc(Cl)nn2)C1", "Clc1cccc(Cl)c1", "O=C(Cn1nnc2ccccc21)NCc1ccc(Cl)nc1", "O=C(NCc1nnc2n1CCCC2)[C@@H]1CCCC2(CCCC2)C1", "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)nn1", "CCc1nc(C(=O)N2CCCC[C@H]2c2ccc(Cl)cc2)c(C)[nH]1", "Clc1ccc(CSc2nc(-c3cccnc3)no2)c(Cl)c1Cl", "C[C@@H]1Cc2cc(CNCc3ccc(Cl)cc3)ccc2O1", "Cc1ccc(NC(=O)N2CCCC2)cc1Cl", "NC(=O)c1cccc(NC(=O)c2ccc(F)c(Cl)c2)c1", "O=C(c1ccc(Cl)nc1Cl)N1CCN(Cc2ccccc2)CC1", "Cc1nccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)n1", "CC(C)(C)C[NH+]1CCC[C@@H](NC(=O)c2ccc(Cl)cn2)C1", "O=C(Nc1nnc2n1CCCC2)c1cnn(-c2ccccc2)n1", "O=C(c1ccc(Cl)nc1)N1CCN(C(=O)c2cccs2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccncc2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Nc1ccccc1NC(=O)N1CCN(c2ncc(Br)cn2)CC1", "Clc1ccc(-c2nc(CNc3ncccc3Cl)no2)cc1Cl", "CCSc1nnc(C[NH+]2CCN(C(C)=O)CC2)s1", "Cc1nc(C(=O)Nc2ccc(N3CCOCC3)cc2Cl)c(C)[nH]1", "Cc1cc(Cl)ccc1NC(=O)c1cnc(N2CCCCC2)cn1", "Cc1nc([C@@H]2CCC[C@H]2NC(=O)c2ccc(Cl)cc2)no1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cn2)CC1", "CC(C)c1nnc(N2CCN(C(=O)c3ccccc3I)CC2)s1", "CC(=O)Nc1nnc(SCCc2ccccc2)s1", "CC(C)(CNC(=O)c1ccc(N)c(Br)c1)c1cccnn1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccncn2)CC1", "[NH3+]c1ccc(NC(=O)N2CCC(c3ccccc3Cl)CC2)cn1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "CC1CCN(c2ccc(C(=O)Nc3nccnc3Cl)cn2)CC1", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1nccnc1Cl", "Cn1c(C(=O)NC[C@@H]2CCc3ccccc3C2)cnc1Cl", "O=C(NCc1ccc(Cl)cc1Cl)c1nc2n(n1)CCCC2", "Cc1ccc(Br)c(C(=O)NC2CCC(N(C)C)CC2C)n1", "Cc1cccnc1NC(=O)[C@H]1CC[NH+](C2CCCCC2)C[C@H]1C", "[NH3+][C@H]1CCCN(C(=O)CCCC(=O)NCC2CCCCC2)C1", "Cn1cc(C(=O)NCc2cccc(F)c2)c2nccnc21", "O=C(Nc1ccc(Cl)nc1Cl)c1ccc(N2CCOCC2)cc1", "Cc1csc(CCCNC(=O)c2ccccn2)n1", "O=C(NC1CCCCC1)N1CCC[C@H](c2ccc(Cl)cc2Cl)C1", "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2cnccn2)CC1", "Nc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2Cl)cn1", "Cc1nnc(N2CCC(NC(=O)c3ncc(Br)s3)CC2)s1", "Cc1ccc(C(=O)NCCCN2CCOC(C)(C)C2)nn1", "CC(C)(C)CN1CCN(C(=O)Nc2cccc(F)c2)CC1", "CCN1CCCC1c1ccccc1", "CC(C)c1nnc(CN2CCN(c3cccc(Cl)c3)CC2)o1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2cccc(Cl)c2)CC1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "CC[C@H](C)CNC(=O)c1cc(C)n(-c2ccc(Cl)cc2)n1", "Cc1nccnc1N1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)nn2)CC1", "Cc1nc(Cl)ccc1C(=O)N1CCC(Nc2ncccn2)CC1", "Cc1ncncc1C(=O)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "O=C(NC1CCN(c2ncccn2)CC1)c1cnc(Cl)cc1Cl", "Cc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)nc1", "Cc1ccc(NC(=O)N2CCN(c3ncncn3)CC2)c(Cl)c1", "Cc1ccnc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)n1", "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ncccn2)CC1", "O=C(Nc1nnc2n1CCCC2)c1nc(C2CCCCC2)no1", "COc1ccc(C(=O)N2CC[C@@H](c3ccccc3)[C@H](C)C2)nn1", "Cc1cc(NCc2ncc(Cl)cc2Cl)n(C2CCCCC2)n1", "Clc1ccc(CSc2nnc(-c3ccc(I)cc3)o2)c(Cl)c1", "c1ccc2c(c1)OCO2", "c1ccc(-c2nnc(C[NH+]3CCN(c4ccncn4)CC3)s2)cc1", "c1cnc(N2CCC(Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "CS(=O)(=O)c1cccc(-c2nc(Cc3ccc(Cl)cc3)no2)c1", "Cc1cccc(C(=O)N2CC[NH+](Cc3ccncc3Cl)CC2)n1", "c1ccc(-c2nnc(SCc3ccc4c(c3)OCO4)s2)cc1", "O=S(=O)(c1ccc(F)cc1)N1CCN(CCc2ccccc2F)CC1", "[NH3+][C@H]1C[C@H]1C(=O)N1CCCC[C@@H]1c1ccc(N2CCCC2)cc1", "O=C(NCc1ccc(F)c(Br)c1)N1CCc2ccccc21", "Cc1nccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)n1", "Cn1nncc1C(=O)N1CCN(CCc2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)nn1", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ccccc2Cl)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)nc2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2nccnc2Cl)CC1", "Cc1ccnc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)n1", "O=C(Nc1ccc2scnc2c1)N1CCC(c2nncs2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1"], "t_gen": 40.901, "t_surrogate": 0.0, "t_oracle": 40.901, "t_ddpp": 6.463, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 800, "cumulative_ddpp_steps": 1600, "wall_sec": 1493.099, "elapsed_sec": 47.364}
{"epoch": 32, "f_star": 0.15046906471252441, "n_oracle_calls": 4092, "epoch_fa_scores": [-0.8413991332054138, -0.8941650986671448, -0.8630073070526123, -0.802419900894165, -1.440771222114563, -0.9924556612968445, -0.6222531795501709, -1.1054798364639282, -0.8038904666900635, -0.8490576148033142, -0.7962278723716736, -0.3277333378791809, -1.5072901248931885, -1.0823146104812622, -0.5487310886383057, -1.1236591339111328, -0.6493512988090515, -0.5685575008392334, -0.9814145565032959, -0.6800031065940857, -0.8162823915481567, -0.8675591945648193, -0.7189269661903381, -1.086931824684143, -1.4316776990890503, -0.6158005595207214, -0.5395399928092957, -0.7356855869293213, -0.807781994342804, -1.4272282123565674, -0.6730151772499084, -1.0423569679260254, -0.7228016257286072, -0.810828447341919, -0.6008400917053223, -1.2855831384658813, -0.9365137815475464, -1.049037218093872, -0.9493281245231628, -0.82036954164505, -1.326022982597351, -1.043236494064331, -0.774361252784729, -0.8842999935150146, -0.6575621366500854, -0.882123589515686, -0.8130110502243042, -0.6258797645568848, -0.8957553505897522, -0.6152764558792114, -1.0580763816833496, -1.1468595266342163, -0.925489068031311, -0.7078853249549866, -0.9243369102478027, -1.199527621269226, -1.1427472829818726, -0.7394362688064575, -0.772841215133667, -0.4526122510433197, -1.5759752988815308, -0.7133277654647827, -1.1157673597335815, -1.0054959058761597, -0.6784098744392395, -0.6725997924804688, -1.205087661743164, -0.9246796369552612, -0.9448567628860474, -0.6903998255729675, -1.4109294414520264, -1.0203157663345337, -0.9999554753303528, -0.6890740990638733, -1.097997784614563, -0.7507738471031189, -1.3536055088043213, -0.6320648789405823, -0.914252758026123, -1.2373247146606445, -0.943633496761322, -0.4503382742404938, -0.9033395648002625, -0.6737732291221619, -0.9639667868614197, -0.8338114023208618, -1.649611473083496, -0.5883271098136902, -0.9137753844261169, -0.9492204785346985, -0.9955576062202454, -1.0469510555267334, -0.78447425365448, -0.45990049839019775, -1.0995994806289673, -0.9678547382354736, -0.876906156539917, -1.2684975862503052, -0.5685595870018005, -0.5353630781173706, -1.627471923828125, -0.7372031211853027, -1.074345588684082, -0.5773349404335022, -0.8407481908798218, -0.33619439601898193, -0.7296668291091919, -0.8716367483139038, -0.6576789617538452, -0.5148385167121887, -0.6158690452575684, -0.6572204232215881, -0.805306077003479, -0.9994595050811768, -0.5633829236030579, -0.4554577171802521, -0.9794718027114868, -1.0310873985290527, -0.6884391903877258, -0.6156193017959595, -0.9712957143783569, -0.6702890396118164, -0.8669150471687317, -0.5626545548439026], "epoch_fa_smiles": ["O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2cccnc2)CC1", "Cn1cc(C2CCCN2C(=O)Nc2ccc(Cl)cn2)cn1", "CC(C)(C(=O)NC[C@H]1CCNc2ccccc21)c1ccc(Cl)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)cc1", "Cn1ccc(C(=O)NC[C@@H]2CCCC3(CCCCC3)C2)n1", "CC1CCN(c2ccc(C(=O)NC3CC[NH+](C)CC3)cn2)CC1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NCC(O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3Cl)cn2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)cn1", "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccn2)CC1", "O=C(NCc1nnc2n1CCCC2)c1ccc(Cl)c(Cl)n1", "CCCCN=C(O)CN1CCC(OCc2ccc(Cl)cc2)CC1", "CCc1nnsc1C(=O)NCc1ccc(C)nc1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ncc(NC(=O)c2ccc(-c3ccc(Cl)cc3)nc2)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1n[nH]c2c1CCCC2", "Cn1ncc(C(=O)Nc2cnn(-c3cccc(Cl)c3)c2)n1", "Cc1nccnc1C(=O)N1CCC(Oc2ccc(I)cn2)CC1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(c1cccnc1F)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "Cc1nnccc1C(=O)N1CCCCC1Cc1ccc(Cl)cc1", "Cc1ccc(C(=O)N[C@H]2CCN(C(=O)C(C)C)C2)cn1", "O=C(NCc1cncc(Br)c1)N1CCC2(CCOCC2)C1", "O=C(NCc1nnc2n1CCCCCCC2)c1ccc(Cl)nc1", "Cc1nc(N2CCC[C@H](C(=O)N[C@@H]3CCC[C@H](C)C3)C2)c(C)s1", "Cc1nc(Nc2ccccc2)nc(Nc2ccc(Cl)nc2)n1", "Clc1ccc(CNc2ncc(N3CCOCC3)cn2)cc1Cl", "O=C(NCc1ccc(Br)nc1)N1CCOC2(CCCC2)C1", "CSc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cn1", "C[NH+]1CCC[C@H](C(=O)NC2CC(c3ccc(Cl)cc3)C2)C1", "COc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)nn1", "C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2ccnc(Cl)c2)C1", "O=C(C[NH+]1CCC[C@H](c2nn[n-]n2)C1)Nc1ccc(Cl)cc1Br", "C[C@@H](CNC(=O)Cc1ccc(Cl)nc1)C[NH+]1CCCCC1", "CCc1ccc(NC(=O)C(=O)N2CCc3nccnc32)cc1", "COc1ccc(CC(=O)Nc2nc3c(s2)CCCC3)cc1", "C[NH+]1CCCC[C@H]1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)NC[C@H](O)c2ccc(Cl)c(Cl)c2)nn1", "CCc1cccc(CNc2ccc(S(N)(=O)=O)nn2)c1", "O=C(Cc1nc2c(s1)CCCC2)NCc1ccc(O)cc1", "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cn1", "Cc1nccnc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ncccc2Cl)CC1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "COc1cccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)n1", "Fc1ccc(NCc2noc(-c3ccc(Cl)cc3)n2)c(Cl)c1", "Cc1noc2c1CC[C@@H](C(=O)NCc1ccc(F)nc1)C2", "O=C(Nc1nccnc1Cl)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)cc1", "CC(C)c1ccc(NC(=O)c2cnc3c(c2)CCO3)cc1", "C[C@H](Cc1ccc(Cl)nc1)NC(=O)c1ccc(O)cc1F", "O=C(NC1CCCCC1)c1cnc2nc(C3CCCC3)sc2c1", "Oc1ccc(NCc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "O=C(COc1cccc(Cl)c1)Nc1cccc2c1CCC2", "C[C@@]1(c2ccc(Cl)cc2)CC[C@@H](NC(=O)c2cn[nH]n2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnn2cccnc12", "Cc1nnc(N2CCC[C@@H](NC(=O)c3cnn(C)c3)C2)s1", "O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)ns1)[C@@H]1CC[NH2+]C1", "CC(C)(C)CC(=O)N1CCC([NH2+]CC2CCOCC2)CC1", "Clc1ccc(NCc2ccc(N3CCCCC3)nc2)nc1Cl", "COCCCC(=O)N1CCN(C(=O)c2ccc(Cl)nc2)CC1", "CN(C)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cn1", "O=C(Nc1n[nH]c2ccccc12)c1ccc(-c2nn[n-]n2)nc1", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(Cl)cn2)CC1", "O=C(C1CCOCC1)N1CCC[NH+](Cc2ccc(F)cn2)CC1", "Cc1nc(-c2ccc(NC(=O)c3csc(C)n3)cc2)no1", "O=C(Nc1ccc(O)cc1Cl)N1CCC[C@@H](c2cccnc2)C1", "O=C(Nc1nnc(-c2ccncc2)s1)[C@@H]1CCC[NH+]2CCC[C@H]12", "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)nc2)C1", "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(Cl)cn1)C1CN(c2ncc(Cl)cn2)C1", "C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(Cl)nc2)C1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "C[NH+]1CCCN(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)CC1", "Cn1c(C2CC2)nnc1N1CCN(C(=O)c2ccccn2)CC1", "Clc1ccc(N2CCC(NCc3cncc(Cl)c3)CC2)cc1", "CC1=C(C)C[NH+](Cc2nc(Cc3ccccc3)no2)CC1", "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)CCCN4C)CC2)nn1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "Cc1nsc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cn2)n1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "Clc1ccc(CN2CCC(Nc3ncc(Cl)cn3)CC2)cc1", "O=CN1CCN(c2ccc(Cl)cc2)CC1", "O=C(C1CCSc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(Cc1nn[n-]n1)N[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1", "CC1CCCCC1NC(=O)c1ccc(N2CCC(S)CC2)cc1", "Cc1ccccc1C1(NC(=O)c2cnc(Cl)cn2)CCOCC1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCCCC1", "O=C(N[C@@H]1CC[NH+](C2CCCCC2)C1)c1nnc2n1CCCC2", "Cc1nn(C)cc1C(=O)NC1CCN(c2nnc(Cl)s2)C1", "CCNC(=O)c1ccc(N2CCCC3(CCCCC3)CC2)nn1", "CCc1ncsc1CNC(=O)c1ccc(Cl)nn1", "O=C(N[C@H]1CCCN(c2cccnc2)C1)c1ccc(Cl)cc1F", "O=C(C[NH+]1CCOCC1)N[C@@H]1CCCN(c2cccc(Cl)c2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nnc2n1CCCC2", "Cc1ccc(C2CCN(C(=O)c3ccc(-c4nn[n-]n4)cc3)CC2)nn1", "SCc1ccc(Cl)cc1Cl", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cn1", "Cc1nc(-c2ccc(C(=O)NC3(C)CCCC3)cc2)n[nH]1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)n1", "Cc1nnc(-c2ccc(NC(=O)Cc3ncns3)cc2)s1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(C(F)(F)F)nc1", "Cc1nccnc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "C[C@@H]1COCCN1c1ccc(NC(=O)c2ccc(Cl)nn2)cc1", "Cc1nsc(C)c1C(=O)Nc1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1nc2nnccc2s1)c1ccc(-c2nn[n-]n2)cc1", "CC[NH+]1CCCN(C(=O)c2nnc(-c3ccc(Cl)cc3)s2)CC1", "O=C(Nc1nnc(-c2ccccn2)s1)c1n[nH]c2ccccc12", "CC1(C)CC(NC(=O)c2cnc(-c3ccccc3Cl)s2)C1", "Cc1cc(NC(=O)c2cccnc2N)ccc1N1CCOCC1", "Clc1ccc(-c2noc(CSc3ccc(Cl)cc3Cl)n2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "COc1ccc(N2CCN(C(=O)[C@@H]3CCC[C@@H](C)C3)CC2)nc1", "O=C(N[C@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)cc1", "CSc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)cn1", "O=C(Nc1ncccc1Cl)N1CCC(c2ccc(Cl)cn2)CC1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "COc1ccc([C@H]2CCCN(C(=O)c3ccc(Cl)nn3)C2)nc1", "Cc1cnc(C(=O)Nc2ccc(C(C)(C)C)cc2)c(Cl)c1", "Cc1nc2c(s1)CN(C(=O)NCc1ccc(Cl)nc1)CC2"], "t_gen": 41.725, "t_surrogate": 0.0, "t_oracle": 41.725, "t_ddpp": 5.031, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 825, "cumulative_ddpp_steps": 1650, "wall_sec": 1539.857, "elapsed_sec": 46.757}
{"epoch": 33, "f_star": 0.15046906471252441, "n_oracle_calls": 4216, "epoch_fa_scores": [-0.9755039811134338, -0.5179962515830994, -0.9399214386940002, -0.9599780440330505, -0.8740938305854797, -0.7793306112289429, -1.4035954475402832, -1.2535195350646973, -0.8174571394920349, -1.194263219833374, -1.036734700202942, -1.28827702999115, -0.9454936981201172, -1.3327096700668335, -0.9567127227783203, -0.5719603300094604, -1.0300190448760986, -1.6281335353851318, -1.9094561338424683, -0.8078046441078186, -1.315046787261963, -1.04566490650177, -0.7623385787010193, -0.8968676328659058, -0.7631775140762329, -0.8947637677192688, -0.6336246132850647, -0.8209372162818909, -1.5032594203948975, -0.8680054545402527, -1.6015899181365967, -0.9830377101898193, -0.7157841920852661, -0.7312145233154297, -0.6568929553031921, -1.1112338304519653, -0.8921350240707397, -1.049917221069336, -1.1737046241760254, -1.4658199548721313, -1.202708125114441, -1.2909047603607178, -1.1476486921310425, -1.62882399559021, -0.5365359783172607, -1.248504400253296, -0.7448647022247314, -0.4914276897907257, -0.4738338887691498, -0.353244811296463, -0.43670761585235596, -0.7078776359558105, -0.4439225494861603, -0.8923446536064148, -0.345561146736145, -0.8188545107841492, -0.410687118768692, -0.5745129585266113, -0.5863214731216431, -1.267189621925354, -1.193352460861206, -0.62288498878479, -0.453714519739151, -0.3734378218650818, -0.8304266333580017, -0.7073935866355896, -1.1732693910598755, -0.35002076625823975, -1.0183459520339966, -0.48367688059806824, -1.0868474245071411, -1.2329694032669067, -0.33479925990104675, -0.4077613055706024, -0.7560948729515076, -0.3718754053115845, -0.5043955445289612, -0.5575410723686218, -0.6143520474433899, -0.6040143966674805, -0.5002287030220032, -1.2985291481018066, -0.6434296369552612, -0.35420238971710205, -0.7835667133331299, -1.4010738134384155, -0.3523711860179901, -0.5773363709449768, -0.2956574261188507, -0.5980231165885925, -0.42918407917022705, -0.6323240399360657, -0.6019177436828613, -0.5046157836914062, -1.1997004747390747, -1.5591990947723389, -1.4203543663024902, -0.7986491322517395, -0.418386846780777, -0.6966984868049622, -0.31976646184921265, -0.5565279126167297, -0.35002562403678894, -0.3590724766254425, -0.7556665539741516, -0.7690027356147766, -0.4856206774711609, -0.4196436107158661, -0.8755188584327698, -1.2257826328277588, -0.4059463441371918, -0.34561654925346375, -0.5005931854248047, -0.4458579421043396, -0.5929484367370605, -1.1764640808105469, -0.5914883613586426, -0.5874128341674805, -0.45382899045944214, -0.7324856519699097, -0.8739299774169922, -0.9276754260063171, -0.7929953932762146, -0.8554229140281677], "epoch_fa_smiles": ["O=C(NCCc1ccc(Cl)cc1Cl)N1CCCC12CCOCC2", "CC[NH+]1CCc2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc2C1", "COc1cnn(C)c1NC(=O)c1ccc2c(c1)CCCC2", "CCc1ccc(NC(=O)Nc2nnc(Cl)s2)nc1", "O=C(Nc1nc2ccccc2s1)N1CCC[C@@H]([NH+]2CCCC2)C1", "C[C@@H]1CSCC[NH+](CCNC(=O)c2ccc(Cl)c(Cl)c2)C1", "COc1ccc(CNC(=O)[C@@H]2CCCN2)cc1Cl", "COC(=O)c1ccc(S(=O)(=O)N2CCC3(CCNCC3)CC2)cc1", "Cc1nccnc1NC(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "O=C(NCc1cnc(Cl)cn1)N1CCC2(CCOCC2)C1", "CCn1cc(C(=O)NCc2ncc(Br)cn2)cn1", "C[C@H]1CN(C(=O)N[C@@H]2CCCN(c3ccccn3)C2)CCCO1", "CC[NH+]1CCN(C(=O)c2cncc(C)n2)[C@@H](c2ccccc2)C1", "C=CCN=C(O)C1CCN(Cc2ccc(C(=O)OC)cc2)CC1", "CC(C)(Br)C(=O)N1CCC(NC(=O)c2cncs2)CC1", "O=C(Nc1ncnn1C1CCCCC1)c1nnc2n1CCCC2", "O=C(CCOc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1", "CC(=O)NC[C@H]1CCCC[NH+]1CC1CCCCC1", "CC[NH+]1CCCC[C@H]1CN", "CCOc1ccc(Cl)c(C(=O)N2CCC3CCCCN3CC2)c1", "COc1ccc(NC(=O)C[NH+]2CCCC[C@H](C)C2)c(F)c1", "CCNC1CCC(NCc2cc(Br)ccc2Cl)CC1", "CC(C)C(=O)N1CCN(c2nc(Cc3cccnc3)ns2)CC1", "O=C(NCC1CCC(O)CC1)c1cc2ccc(Br)cc2s1", "C[NH+]1CCC[C@H](CNC(=O)c2csc3ccc(Cl)cc23)C1", "O=C([O-])N1CCN(C(=O)c2csc(C3CCCCC3)n2)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)[C@@H]1CCC[NH2+]C1", "C[NH+]1C[C@H]2CCN(C(=O)NCc3ccc(Cl)nc3)C[C@H]2C1", "C[NH+]1CCN(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)CC1", "CN(Cc1ccc(Cl)cc1Cl)C(=O)CN1CC[NH+](C)CC1", "COc1ccc(CNC(=O)[C@@]2(C)CCSC2)cc1", "COc1ccc(C(=O)N2CCC[C@@H]2[C@H]2CCCC(O)=N2)cn1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "O=C(Nc1ccc(Cl)nc1Cl)c1ccc(N2CCCCC2)nc1", "O=C(C[NH+]1CC[C@@H]2CCC[C@H]2C1)NCc1cccc(Cl)n1", "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)nc2)nn1", "C[C@@H]1CCCN(C(=O)CNC(=O)N2CC[NH+]3CCC[C@@H]3C2)C1", "O=C(CN1CC[NH+]2CCC[C@H]2C1)NCc1cccc(Cl)c1", "C[C@H]1C[C@@]2(CCCN(C(=O)NCc3nccs3)C2)CCO1", "COc1ccc([C@@H]2C[C@H](O)C[NH+]2Cc2ccc(Cl)cc2)cc1", "CCc1nn(C)cc1NC(=O)N1CCC2(CCOCC2)C1", "CC(C)[C@H]1CCCC[C@@H]1NC(=O)CCc1ccc(Cl)cc1", "CCc1ccc(NCC(=O)N2CCS(=O)(=O)C2)cc1", "Cc1ncsc1C(=O)N1CCN(c2nccc(S(N)(=O)=O)n2)CC1", "COc1ccc(NC(=O)N2CCC[C@@H](C[NH3+])C2)cc1F", "CC(C)c1ccc(C(=O)N2CC[NH+](C(C)C)[C@@H](C)C2)cn1", "COc1cc(Cl)ccc1C(=O)N1CCC[C@H](c2nnnn2C)C1", "CC(C)C1CCC(C(=O)N2CCC(c3nnnn3C)CC2)CC1", "Cn1nnnc1C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "Cc1nnnn1[C@@H]1CCCN(C(=O)Nc2ccc(F)cc2Cl)C1", "CC(C)c1ccc(C(=O)N2CCC[C@@H](c3nnnn3C)C2)cc1", "Cn1ncnc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "COc1ccc2c(c1)CN(C(=O)c1cccc(N(C)C)c1)CC2", "Cn1nnnc1C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "Cn1nccc1CN1CCN(C(=O)c2ccc(F)cc2F)CC1", "Cc1nnsc1C(=O)N1CCC[C@H](Cc2ccc(Cl)cc2Cl)C1", "COc1ccc(C(=O)N2CCC(c3ncnn3C)CC2)cc1Cl", "CCc1cc(C(=O)N2CCc3ccc(OC)cc3C2)nc(C)n1", "CCC1CC(C(=O)NC2(c3nn[n-]n3)CSC2)C1", "CC[C@@H]1CCCN(C(=O)c2ccc(OC)c(OC)n2)C1", "COc1cc(C(=O)N2CCC(c3nnnn3C)CC2)ccc1C", "Cc1cc(Cl)ccc1NC(=O)N1CCCC[C@H]1c1nnnn1C", "Cn1nnnc1CN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "Cn1cnnc1C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1", "CC(C)c1ccc(C(=O)N2CCN(c3ncnn3C)CC2)cc1", "CN(CCc1ccc(Br)cn1)C(=O)N1CCOC(C)(C)C1", "Cn1nnnc1C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "CC[C@@H]1CCCN(C(=O)Nc2ccc(OC)nc2Cl)C1", "Cc1nnsc1C(=O)N1CCN([C@H](C)c2ccc(Cl)cc2)CC1", "COc1ccc(C(=O)N2CCC(N)(c3ccncc3)CC2)cn1", "CN=C(O)C1CCN(C(=O)c2ccc(OC)cn2)CC1", "Cc1nnnn1C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "Cc1nccnc1C(=O)N1CCC[C@@H]1Cc1ccc(Cl)cc1Cl", "CNS(=O)(=O)c1sc(Cl)cc1C(=O)N1CCCC2(CCCCC2)C1", "Cn1nnnc1[C@@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCC2)nc1Cl", "Cc1nccnc1C1CCCN1C(=O)c1ccc(N(C)C)nc1", "Cc1cc(Cl)ccc1NC(=O)N1CCC(c2nonc2C)CC1", "Cc1nonc1C(=O)N1CCC[C@@H](Cc2ccc(Cl)cc2Cl)C1", "CCOc1ccc(C(=O)N2CCSc3ccc(Cl)cc32)c(C)n1", "COc1ccc(C(=O)N2CCC[C@H](CN)C2)cc1OC", "Cc1ccc(N(C)C(=O)N2CCC(c3nnnn3C)CC2)cc1", "Cn1nnnc1[C@@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1", "CCS(=O)(=O)c1cccc(C(=O)N2CCc3ccc(Cl)cc3C2)c1", "CCS(=O)(=O)c1ccc(C(=O)N2CCCC3(CCOCC3)C2)cc1", "Cn1nnnc1CN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "Cc1ncsc1C(=O)N1CCN(C(C)c2ccc(Cl)cc2)CC1", "CCn1nc2c(n1)CN(C(=O)c1ccc(C3CC3)nn1)CCC2", "Cn1nncc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cn1nnnc1C1CCN(C(=O)Nc2ccc(Cl)cc2F)CC1", "CC(C)N1CCN(C(=O)c2ccc(-c3nnnn3C)cc2)CC1", "CN(C)c1ccc(C(=O)N2CCC(c3nnnn3C)CC2)cc1", "Cn1cnnc1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "CCOc1ccc(C(=O)N2CCOC3(CCCCC3)C2)c(Cl)c1", "CSc1ccc(C(=O)NCCCN2CCCCC2)cc1", "CC[C@H]1CC[C@@H](NC(=O)Cc2ccc3c(c2)OCCO3)C1", "CC[C@H]1CCCN(C(=O)C(=O)Nc2nnc3n2CCCC3)C1", "Cn1nnnc1C1CCN(C(=O)Nc2ccc(F)cc2Cl)CC1", "Cc1ncsc1C(=O)N1CCN(c2ccc(S(C)(=O)=O)cn2)CC1", "Cc1nccnc1C(=O)N1CCC[C@H]1Cc1c(Cl)cccc1Cl", "Cc1ccncc1C(=O)N1CCC[C@@H]1Cc1ccc(Cl)cc1Cl", "Cn1nnnc1C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "Cn1nnnc1[C@@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1", "Cc1nonc1C1CCN(C(=O)c2ccc(C(C)C)nc2)CC1", "Cc1ccc(OC2CCN(C(=O)c3nonc3C)CC2)c(Cl)c1", "Cn1cnnc1CN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "Cc1ncsc1CN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "COc1ccc2c(c1)N(C(=O)c1ccc(S(C)(=O)=O)cc1)CCC2", "COc1ccc(C(=O)N2CCCC3(CC[NH2+]CC3)C2)cc1OC", "Cn1nncc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "Cn1nnnc1[C@@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1", "Cc1nonc1[C@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1", "Cn1nnnc1C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "Cc1cc(N)ccc1NC(=O)c1ccc(N2CCCC2)nc1Cl", "Cc1cc(F)ccc1C(=O)N1CCCN(C[C@@H]2CCCO2)CC1", "Cc1cc(Cl)ccc1NC(=O)N1CCC[C@@H](c2ncnn2C)C1", "CC(C)c1ccc(C(=O)N2CCC[C@@H](c3nnnn3C)C2)cn1", "Cc1nc(N2CCOCC2)sc1C(=O)Nc1ccc(Cl)cc1Cl", "COc1nc(Cl)ccc1C(=O)N1CCCC[C@@H]1C(C)(C)C", "CCNC(=O)c1ccc(N2CC[NH+](CC)CC2)nc1Cl", "CCc1ccc(CC(=O)N2CCCc3ccc(OC)cc32)nc1", "CCCN(C)c1ccc(C(=O)N2CCc3ccccc3C2)nn1", "C[C@@H]1CN(CCN(C)C(=O)c2ccc(Cl)nn2)C[C@H](C)O1"], "t_gen": 40.75, "t_surrogate": 0.0, "t_oracle": 40.75, "t_ddpp": 5.58, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 850, "cumulative_ddpp_steps": 1700, "wall_sec": 1586.188, "elapsed_sec": 46.33}
{"epoch": 34, "f_star": 0.15046906471252441, "n_oracle_calls": 4340, "epoch_fa_scores": [-0.9102903008460999, -0.8091679811477661, -0.7426989674568176, -0.8262612223625183, -0.8782439231872559, -0.689355731010437, -0.571516215801239, -0.5663121342658997, -0.750819206237793, -0.8589023947715759, -1.0141605138778687, -0.9137634634971619, 0.02008872479200363, -0.7663846611976624, -0.6632528901100159, -1.5951917171478271, -0.7838915586471558, -0.22838950157165527, -0.5933208465576172, -0.6228271126747131, -1.1250253915786743, -0.7330015301704407, -0.8731672167778015, -0.8833893537521362, -0.5406525135040283, -1.2427185773849487, -0.9387537240982056, -1.0181617736816406, -0.7833150029182434, -0.9158645272254944, -0.8033841848373413, -0.969265341758728, -0.5266198515892029, -0.6049293875694275, -0.6684513688087463, -0.90473872423172, -0.8219434022903442, -1.0064268112182617, -0.6398506164550781, -0.8832216262817383, -0.6457384824752808, -0.8684498071670532, -0.7169637680053711, -0.686735212802887, -0.9230610132217407, -0.39139705896377563, -0.7845160961151123, -0.9066871404647827, -0.5488430857658386, -0.817554771900177, -0.5090108513832092, -0.8529259562492371, -0.8584922552108765, -1.010079264640808, -0.6041005253791809, -1.8701105117797852, -0.7935217618942261, -0.5354059338569641, -0.5849689245223999, -1.0002541542053223, -0.8753638863563538, -0.8982509970664978, -0.5154834389686584, -0.8282499313354492, -1.9553340673446655, -0.9436210989952087, -0.9269563555717468, -0.5989624261856079, -0.7526240944862366, -0.8475959300994873, -0.8932299017906189, -1.0156744718551636, -0.8199533224105835, -0.7144588828086853, -1.1144849061965942, -1.0337598323822021, -0.9005342125892639, -0.6289551258087158, -0.7179083824157715, -0.99375981092453, -1.7650988101959229, -0.935521125793457, -0.9040209054946899, -0.9433178901672363, -1.3024284839630127, -0.731279194355011, -0.4648382365703583, -0.8445916771888733, -1.018147587776184, -0.5639680624008179, -0.5175704956054688, -0.8516137599945068, -0.7806543707847595, -0.7735866904258728, -0.6162328124046326, -0.5700067281723022, -0.7900433540344238, -0.6840890645980835, -0.7308472394943237, -0.46638914942741394, -0.2150862216949463, -0.7161580920219421, -0.14513052999973297, -0.1498311161994934, 0.08842629939317703, -0.5054963827133179, -0.8758797645568848, -0.10203106701374054, -0.2589356303215027, -0.6219086647033691, -1.7184512615203857, -0.9156566262245178, -0.8478775024414062, -0.5589239001274109, -0.7095479369163513, -0.873055100440979, -0.6860663890838623, -0.4509943127632141, -0.6180946826934814, -0.6411105394363403, -0.9377079010009766, -0.3055662512779236, -1.0554475784301758, -0.5682855844497681], "epoch_fa_smiles": ["O=C(c1ccc(Cl)cc1F)N1CCC(CN2CCCCC2)CC1", "O=C(Cc1cn[nH]n1)Nc1nnc(-c2ccc(Cl)cc2)s1", "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(Cl)cc3)C2)s1", "CC(C)C(=O)NC1CCN(c2cccc(-c3nn[n-]n3)c2)CC1", "O=C(NCC(O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1", "Cc1nc(CNC(=O)c2cccc(Cl)c2)c2n1CCCC2", "C[C@H]1CCc2[nH]nc(CNC(=O)c3ccc(Cl)cn3)c2C1", "CSc1ccnc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)n1", "CCN1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)nn2)CC1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "O=C(NC1(c2cccc(Br)c2)CCC1)c1ccc(F)cn1", "C[C@H]1C[C@H](NC(=O)c2ccc(Cl)cc2)CCN1c1ccncc1", "Cc1cc(-c2ccc(Cl)c(Cl)c2)nc(N2CCN(c3ccccn3)CC2)n1", "Cc1nccnc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(NCc1ncc(Cl)cc1Cl)c1ccc2c(c1)CCO2", "c1ccc(Cc2noc(-c3ccccn3)n2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnsn2)CC1", "Nc1nc(Cl)nc(NCc2ccc(-c3nn[n-]n3)cc2)c1Cl", "O=C(NCCc1ccc(Cl)nc1)c1cc(F)c(F)cc1F", "Cc1ccc(NC(=O)N2CCC(c3ncccn3)CC2)c(Cl)n1", "O=C(N[C@@H]1CN(c2ccccc2)CC1=O)c1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)cc1)c1n[nH]c2ccc(Br)cc12", "O=C(N[C@@H]1CCO[C@@H](c2cccnc2)C1)c1ccc(Cl)cc1Cl", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "Cc1nnc(NC(=O)c2cnc(-c3cccc(Cl)c3)s2)s1", "COc1cc(C(=O)NCc2nccc(Cl)n2)cs1", "CC(C)(Cl)C(=O)N1CCC([NH2+]Cc2ccc(Cl)cc2)CC1", "Cc1ccc(N2CCC([NH2+]Cc3cccc(Br)c3)CC2)nn1", "Cc1nnc(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)s1", "O=C(N[C@@H]1CCCN(c2nc3ccccc3s2)C1)[C@H]1CCCO1", "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)nn1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nn1", "O=C(NC1CCN(c2ncc(Cl)cn2)CC1)c1cccnc1Cl", "CCn1nc(C)nc1C[NH+]1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1ccc(Cl)cc1)c1ncnc(N2CCOCC2)c1Cl", "O=S1(=O)CCCN1c1ccc(CNc2ncncc2Cl)cn1", "CC(C)N1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)nc1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ncc(Cl)nc1Cl", "CC1(C)CCC[C@@H]1C(=O)NC1CN(c2ccc(Cl)cn2)C1", "Cn1nc(-c2ccc(Cl)cc2)nc1COc1ccc(Cl)nc1", "C[NH+]1CCN(c2cccc(C(=O)Nc3ccccc3Cl)n2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2c2nnc(C)s2)nn1", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)nn1", "C[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(Cl)nc2)CC1", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "COc1ccnc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1", "CCCCn1nc(NC(=O)c2ccc(Cl)c(Cl)c2)nc1C", "Cn1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)s2)n1", "Cc1cc(Cl)ccc1C(=O)NC1CCN(c2ccccn2)CC1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1", "O=C1C[CH-]c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "CC(C)C(=O)Nc1ccccc1", "Cc1nccc(C(=O)N[C@H]2CCC[NH+]([C@@H]3CCCC[C@@H]3C)C2)n1", "Cc1ccc(C(=O)Nc2nn(-c3ccccc3Cl)nc2C)cn1", "O=C(N[C@H]1CCCN(c2ccncc2)C1)c1ccc(Cl)nc1Cl", "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cn1ccc(N2CC[C@H](NC(=O)c3ccc(Cl)cn3)C2)n1", "Cc1nsc(C[NH2+]C2CCN(c3ccc(Cl)cc3Cl)CC2)n1", "CC(C)[NH+]1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1", "Cc1ccc(Cl)cc1", "CNc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1", "CC(C)N1CCN(c2ccc(C(=O)N3CCCCC3)cn2)CC1", "Cc1nnc(C(=O)Nc2ncn(-c3ccc(Cl)cc3)n2)s1", "O=C(Nc1nc(-c2ccc[nH]2)ns1)c1ccc(F)c(Cl)c1", "Fc1cc(C[NH2+][C@@H]2CCCN(c3ncccn3)C2)ccc1Cl", "C[C@H]1CCC[C@H](NC(=O)C2CCN(c3ccc(Cl)cc3)CC2)C1", "C[C@@H]1C[NH+](Cc2nc(Cc3ccc(Cl)cc3)no2)[C@@H](C)CO1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)nc2[nH]1", "c1ccc([C@@H]2CCC[NH+](Cc3cnc(N4CCCC4)nc3)C2)cc1", "CCc1nnc(N2C[C@@H](C)O[C@H](C)C2)n1Cc1ccccc1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Cl)cn2)CC1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ncncc3Cl)cn2)CC1", "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)nc1)c1ncccn1", "O=C(CCc1ccc(Cl)cc1Cl)NCc1ccc(F)cc1", "CCCCN=C(O)N1CCN(C)CC1", "Cc1noc(C[NH+]2CCN(Cc3ccc(Cl)cc3F)CC2)n1", "Cc1csc(Cc2nc(CN3CCC(F)(F)C3)no2)n1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cn2n1", "C[C@@H]1CCCN(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)C1", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cn1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "CC[C@@H]1CCCC[C@@H]1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C([O-])[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1ccc(Cl)s1", "Cn1c(CSc2ccncc2)nnc1-c1ccc(Cl)c(Cl)c1", "Cc1cc(C)nc(CNC2CCCN(c3ncccn3)C2)n1", "CC(C)C(=O)N1CCC([NH2+]Cc2ccc(Cl)c(Cl)c2)CC1", "Clc1ccc(-c2nnc(COc3ccccc3Cl)o2)cc1Cl", "Nc1ccc(CNc2nnc(-c3ncc(Cl)cc3Cl)o2)cc1", "O=C(Nc1ccccn1)C1CCN(c2ncnc(Cl)c2Cl)CC1", "Clc1ccc(-c2noc(C3CCCCC3)n2)cc1Cl", "CC[NH+]1CCN(Cc2nc(-c3ccc(Cl)c(Cl)c3)no2)CC1", "CC(C)C(=O)N[C@@H]1CCC[NH+](Cc2ncc(Cl)cc2F)C1", "Cc1nccnc1NC(=O)N1CCC[C@H]1c1ccc(Cl)cc1Cl", "Cc1nc(-c2ccc(-c3nc(-c4ccc(Cl)c(F)c4)no3)cc2)n[nH]1", "CCOc1cccc(-c2nc(-c3ccc(Cl)c(Cl)c3)no2)c1", "Cc1nc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)no3)cc2)n[nH]1", "Clc1ccc(-c2[nH]ncc2-c2nc(-c3ccc(Cl)c(Cl)c3)no2)cc1", "Cc1cc(O)c2c(SCc3ccc(Cl)c(Cl)c3)nc(C)nc2n1", "O=C(NCc1ncc2n1CCCC2)c1ccc(Cl)c(Cl)c1", "Cc1ccccc1OCc1nc(-c2ccc(Cl)c(Cl)c2)no1", "Clc1ccc(-c2noc(-c3nc(-c4ccc(Cl)c(Cl)c4)no3)n2)cn1", "Fc1ccc(-n2cnc(-c3nc(-c4ccc(Cl)c(F)c4)no3)n2)cc1", "Cc1cnc(COc2ccc(Cl)c(Cl)c2)nc1S(N)(=O)=O", "Clc1cccnc1-c1ncno1", "Cn1cc(C(=O)Nc2ccc(-c3nc[n-]n3)c(F)c2)cn1", "Cc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(Cl)c1", "Clc1cccc(-c2noc(SCc3ccc(Cl)cc3Cl)n2)c1", "O=C(Nc1ncccc1Cl)C1CCN(c2cccc(Cl)c2)CC1", "O=C(Cc1ccc(Br)cc1Cl)NCCc1cccc(Cl)c1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "Cn1nc(-c2ccc(Cl)c(Cl)c2)nc1SCc1ccccn1", "CC(O)=Nc1ccc(Cc2nc(-c3ccc(Cl)c(Cl)c3)no2)cc1", "Cc1ccccc1CSc1nc(-c2ccc(Cl)c(Cl)c2)no1", "Cc1cnc(CNc2ccnc(-c3ccc(F)cc3)n2)cn1", "CN(C)c1ncc(Cl)c(N2CCN(Cc3ccccc3Cl)CC2)n1", "C[C@@H]1CN(c2ccc(CNc3ncncn3)cn2)C[C@H](C)O1", "O=C(Nc1ccc(Cl)nc1)c1ncnc(N2CCOCC2)c1Cl"], "t_gen": 40.161, "t_surrogate": 0.0, "t_oracle": 40.161, "t_ddpp": 5.697, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 875, "cumulative_ddpp_steps": 1750, "wall_sec": 1632.046, "elapsed_sec": 45.858}
{"epoch": 35, "f_star": 0.15046906471252441, "n_oracle_calls": 4464, "epoch_fa_scores": [-1.0533992052078247, -0.792668342590332, -0.8580430746078491, -0.34383195638656616, -1.6628519296646118, -0.8793928623199463, -1.0965828895568848, -0.9610180258750916, -0.7964174747467041, -0.5308048129081726, -0.6367865800857544, -0.8488177061080933, -1.1980276107788086, -0.9999846816062927, -0.7065920233726501, -0.6065510511398315, -0.7705667018890381, -0.39329394698143005, -0.8772034049034119, -1.0012937784194946, -0.9871880412101746, -0.9067666530609131, -0.8015850782394409, -0.7893831729888916, -0.6953120231628418, -0.4932993948459625, -0.6588216423988342, -0.6020029187202454, -0.778978705406189, -0.8007012605667114, -0.9537707567214966, -0.7846042513847351, -1.317057728767395, -1.059345006942749, -0.7258844375610352, -0.6034409999847412, -0.5074847340583801, -1.0712740421295166, -0.8904048800468445, -0.7823775410652161, -0.7872350811958313, -1.7321797609329224, -1.2433284521102905, -0.8239277601242065, -0.7235803008079529, -0.8989801406860352, -0.4058556854724884, -0.47832411527633667, -1.5667287111282349, -0.9938470125198364, -0.8925515413284302, -0.4187641441822052, -0.7523676156997681, -0.3783877193927765, -0.7240448594093323, -0.8799790740013123, -1.2438228130340576, -1.4026955366134644, -0.8745933175086975, -0.30457091331481934, -1.6073681116104126, -0.8612991571426392, -0.755876362323761, -1.0072500705718994, -0.8747830986976624, -0.584479808807373, -0.8837716579437256, -1.273457646369934, -0.3829643428325653, -1.3035011291503906, -1.1754597425460815, -0.7343040108680725, -1.3700200319290161, -1.2354345321655273, -1.2339051961898804, -1.2705103158950806, -2.5206708908081055, -1.234384536743164, -0.6653531789779663, -1.2334667444229126, -1.2277650833129883, -0.8157861232757568, -1.3294289112091064, -0.5128442049026489, -0.7339457273483276, -0.6411515474319458, -0.8742542266845703, -1.0034739971160889, -0.5518081784248352, -0.8851653337478638, -0.9404202103614807, -0.7803449630737305, -1.0316410064697266, -1.1146156787872314, -0.930747389793396, -0.9613111615180969, -0.8194970488548279, -0.6835215091705322, -1.9797096252441406, -1.145782709121704, -0.8494277596473694, -0.847185492515564, -0.8952820897102356, -0.8543297052383423, -1.7242966890335083, -0.6132324934005737, -1.3528677225112915, -1.004574179649353, -0.4730254113674164, -0.4326823055744171, -1.0414820909500122, -0.7523568272590637, -0.9621831178665161, -1.3971763849258423, -1.4228473901748657, -0.7630521655082703, -0.9040717482566833, -1.1772840023040771, -0.6899319291114807, -0.7011148929595947, -0.5023621916770935, -0.8674829602241516, -0.8299972414970398, -1.0311882495880127], "epoch_fa_smiles": ["Fc1ccc(C[NH+]2CCC(Oc3ccc(Cl)cn3)CC2)nc1", "Cc1nnc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)s1", "O=C(Nc1ccc(Cl)nc1)c1ccc(N2CCCC2=O)nc1", "Cc1c(C(=O)NC2CCSCC2)cnn1-c1ccc(Cl)cc1Cl", "Cc1nnn(CC2CCCCC2)n1", "C[C@@H]1CCCCN1c1cccc(NC(=O)c2cncc(N)n2)c1", "CC(C)(C)CC(=O)NCC(=O)N1CCC(c2cn[nH]n2)CC1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "Cc1ccc(Nc2ccc(C(=O)N3CCCC[C@H]3C)cn2)nn1", "Cc1c(NC(=O)[C@@H]2CCCC[C@H]2[NH3+])nnn1-c1ccc(Cl)cc1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1cncc(Cl)n1", "O=C(N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1)c1ccon1", "Cc1nc(CC(=O)N2CCC[C@@H]2CC2CCCCC2)no1", "O=C(C1CCN2CCCC2C1)N1CCC(CN2CCCCC2)C1", "O=C(Cc1nn[n-]n1)Nc1nnc(-c2ccc(Cl)cc2)s1", "C[C@H]1CCCCN1c1ccc(C(=O)Nc2cncc(Cl)n2)cn1", "O=C([C@@H]1CCCN1c1nccs1)N1CCC[C@@H](c2nc[n-]n2)C1", "Cc1c(NC(=O)c2cccc(Cl)c2)nnn1-c1ncccc1Cl", "Clc1ccc(N2CCC(NCc3ccc(Cl)cn3)CC2)cc1", "O=C(N[C@@H]1CCC[NH+](C2CCCCC2)CC1)c1cccc(Cl)n1", "CC1CCCCN1C(=O)C1CCCN(C(=O)CC2CNC2)C1", "C[C@H]1CCCC[NH+]1CC(=O)NCCc1ccc(Cl)c(Br)c1", "O=C(Nc1ccc2c(c1)NCC2)c1ccc(-c2nn[n-]n2)cn1", "O=C(Cn1cnnn1)Nc1nnc(-c2ccc(Cl)cc2)s1", "Cc1nccnc1NC(=O)c1cncc(-c2ccc(Cl)cc2)n1", "O=C(Nc1ccc(-c2ccccn2)cc1)c1nnc(Cl)nc1Cl", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "Cc1nnc(NC(=O)c2cnn(-c3cccc(Cl)c3)n2)s1", "C[C@H]1CCCC[C@H]1C(=O)NCC[NH+]1CCc2ccc(Cl)cc2C1", "O=C(c1ccc(Sc2ccc(Cl)cc2)nn1)N1CCCCCC1", "O=C(C1CCN(c2ccc(Cl)cc2)CC1)N1CCC(CO)CC1", "CC(=O)c1ccc(C(=O)N2CCC[C@H](c3nn[n-]n3)C2)cn1", "O=C(C(=O)N1CCC(CN2CCCC2)CC1)N1CCCCC1", "Clc1ccc(C[NH2+]C2CC[NH+](C3CCOCC3)CC2)cc1Cl", "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(Cl)nc3)C2)s1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(COc1ccc(Cl)cc1Cl)Nc1ncc(Cl)cc1Cl", "O=C(Cn1nnc2ccccc21)NCc1ccc(Cl)cc1", "O=C(Cc1ccc(Cl)nc1)NCc1nc2ccccc2s1", "O=C(NC1CC[NH+](C2CCCC2)CC1)c1cnc2nncn2c1", "Cc1ccc(N2CC[C@@H](NC(=O)C3CCCCC3)[C@H](C)C2)nn1", "O=CNc1nnc2n1CCCC2", "Cc1nnc(NC(=O)NC[C@@H]2CCCC[C@@H]2O)s1", "CC(C)n1nnnc1C(=O)N1CCCC[C@H](c2ccccc2)C1", "COc1cncc(C(=O)N2CCN(c3cccc(Cl)n3)CC2)n1", "CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cccnn3)CC2)nc1", "Cc1nc(C(=O)Nc2nnc(N3CC[C@@H](C)C3)s2)c(C)s1", "O=C(Nc1ncccn1)c1ccc(-c2ccc(Cl)cc2Cl)nn1", "O=C1NCCN1c1ccnc(Cl)c1", "Nc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "[NH3+]CC(=O)N1CCC(NC(=O)c2nc3ccccc3s2)CC1", "O=C(Nc1ccc(Cl)nc1Cl)c1cnc(N2CCCCC2)nc1", "O=C(c1ccc(Oc2ccc(Cl)cc2Cl)nc1)N1CCCCC1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)nn1", "Cc1ccc(C(=O)N2CCC(Cc3cccnc3)CC2)c(C)n1", "Cc1ccccc1NC(=O)c1cnc(Cl)cn1", "O=C(Nc1ccc2n[nH]nc2c1)c1ccccn1", "O=C(Nc1cccc(Cl)n1)N1CCC[C@@H](N2CCCC2=O)C1", "O=C(c1n[nH]c2ccc(F)cc12)N1CCCC[C@H](c2ccc(Cl)cc2)C1", "COCC[NH+]1CCN(C(=O)NC2CCCCCC2)CC1", "O=C(NCCc1ccc2cc(F)ccc2c1)[C@H]1CCCC[C@H]1F", "O=C(Nc1cccn2nnnc12)[C@@H]1CCC[NH+](C2CCCC2)C1", "CC(C)(C)[C@H]1CCC[C@H]1NC(=O)N1CCC(F)(F)C1", "O=C(NCc1ccc2c(c1)CCCC2)c1cnc(Cl)cn1", "Cc1nc(-c2cccnc2)sc1C(=O)N1CC[NH+](C)CC(C)(C)C1", "CC(C)CN1CCC(NC(=O)Cc2ncc(Br)cn2)CC1", "C[C@H]1COCCN1c1ccc(NC(=O)CC2CC[NH2+]CC2)cn1", "O=C(c1nc2ccccc2nc1O)N1CCN(c2ccc(Cl)cc2)CC1", "CN1CCN(C(=O)c2ccc(Cl)nc2)CC1", "C[NH+]1CCN(C(=O)c2ccc(NCC(C)(C)C)nc2)CC1", "Cn1nccc1C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)cc1", "O=C(CC1CCOCC1)N1CCN(S(=O)(=O)c2ccncc2)CC1", "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "C", "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "O=C(NCc1nc2ccccc2s1)N1CCc2ncccc2C1", "Nc1ccc(C(=O)NC[C@H]2CCC3(CCCCC3)C2)nn1", "CCc1cc(C(=O)O)nc(NCC2CCCC2)n1", "O=C(c1cc2cncnc2s1)N1CCC(C[NH+]2CCCC2)CC1", "O=C(Nc1ccccc1)c1nnc2n1CCCC2", "O=C(N[C@@H]1CCCN(c2ccnnc2)C1)c1ccc(Cl)nc1Cl", "O=C(NC1CCN(c2ccncn2)CC1)c1cc(Cl)ccc1Cl", "O=C(N[C@@H]1CCC[C@@H](c2ccccc2)C1)c1ccc(Cl)nc1Cl", "Cc1ccccc1C(C)N1CCN(C(=O)c2cnn(C)c2)CC1", "CC(C)N1CCC(c2ccc(C(=O)N3CCCCC3)nc2)CC1", "O=C(Nc1nnc(-c2cccnc2)s1)[C@@H]1CCn2cnnc2C1", "Cc1nc(-c2ccc(NC(=O)Cc3nn[n-]n3)cc2)n[nH]1", "O=C(NC1CC=CCC1)N1CCN(c2ccnc(Cl)n2)CC1", "CC1CCN(c2ncc(C(=O)Nc3ncccc3F)cn2)CC1", "O=C(N1CC2CCCC2C1)N1CCCCC1Cc1cccnc1", "O=C(Nc1ccc(N2CCCCC2)cc1)N1CC2CCCC2C1", "O=C(N[C@@H]1CC[NH+](C2CCCCC2)C1)c1cccc2ncnn12", "N#Cc1cccc(NC(=O)c2nnnn2C2CCCCC2)c1", "Cc1ncc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)s1", "O=C(Nc1ccc(-n2ncnn2)nc1)c1cnc2ccsc2c1", "CC(C)(C)C(C)(C)C", "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC)C1CCCCC1", "CC(C)(C)C(=O)N1CCC(NC(=O)c2ccccc2Br)CC1", "Cc1ncc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)s1", "Cn1nncc1C(=O)N1CCCC[C@@H](Cc2cccc(Cl)c2)C1", "O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(c2ccc(Cl)cc2)CC1", "O=CNc1ccc(-c2nn[n-]n2)cc1", "Cc1nnc(N2CC[C@@H](NC(=O)c3ccnc(Cl)n3)C2)s1", "O=C(Cc1ccc(Cl)cn1)NCC(=O)N1CCCCC1", "O=C(CC1CCOCC1)NCc1nc2cc(Br)ccn2n1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cccc2nsnc12", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Br)cc3)s2)s1", "CCCCC(=O)N1CCC[C@@H](NC(=O)c2ccc(C)nn2)C1", "C[NH+]1CCN(c2cccc(NC(=O)c3ncccc3Br)n2)CC1", "CC(F)(Cl)C(=O)NC1C[NH+](Cc2ccc(Cl)cn2)C1", "O=S1(=O)CC[C@@H](CNc2cccc(-c3nn[n-]n3)c2)C1", "C[C@@H]1Cc2cc(CNC(=O)N3CCCCCC3)ccc2O1", "CC1CCCCN1c1ccc(C(=O)Nc2cccc(Cl)c2)nn1", "O=C(Cc1ccc(Cl)s1)Nc1ccccc1-c1nn[n-]n1", "C[C@@H]1CSCC[NH+]1CC(=O)NC1CCN(c2ccccc2)CC1", "CC1CCN(c2nccnc2NC(=O)c2ccncc2Cl)CC1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "O=C(Nc1nnc2n1CCCC2)c1ccc(-c2nn[n-]n2)nc1", "C[C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "CC(=O)N1CCC(NC(=O)c2ccc(Cl)c(Cl)c2)CC1", "O=C(NCc1ccc2c(c1)OCCO2)c1cnc(Cl)cn1"], "t_gen": 45.962, "t_surrogate": 0.0, "t_oracle": 45.962, "t_ddpp": 5.604, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 900, "cumulative_ddpp_steps": 1800, "wall_sec": 1683.614, "elapsed_sec": 51.567}
{"epoch": 36, "f_star": 0.15046906471252441, "n_oracle_calls": 4588, "epoch_fa_scores": [-0.8315140008926392, -0.988219678401947, -0.667487621307373, -1.0939126014709473, -0.8966754674911499, -0.8903557658195496, -0.42146050930023193, -0.4338343143463135, -0.9030301570892334, -1.0662583112716675, -0.7193393111228943, -1.1251636743545532, -1.495712161064148, -1.8149983882904053, -0.7160393595695496, -0.7231304049491882, -0.8786593079566956, -1.2579418420791626, -0.5987339019775391, -0.5363249778747559, -0.7347807288169861, -0.9274073839187622, -1.0297555923461914, -0.5558501482009888, -1.0915385484695435, -1.4012264013290405, -0.8196062445640564, -0.7058804035186768, -1.4072507619857788, -1.533922553062439, -0.9304953813552856, -1.1373916864395142, -0.5470094084739685, -0.3182124197483063, -0.8613413572311401, -0.7512980699539185, -0.7753904461860657, -0.4678876996040344, -0.4610338509082794, -1.0647097826004028, -0.7278439402580261, -0.7165195345878601, -0.5696555972099304, -0.8152373433113098, -0.9803275465965271, -0.259331077337265, -1.7473008632659912, -0.9147264361381531, -0.8452157974243164, -0.5267478227615356, -1.3539824485778809, -0.7475658655166626, -0.7841067910194397, -0.49033182859420776, -1.0033056735992432, -0.8137098550796509, -0.9437215924263, -0.9808822870254517, -0.48482441902160645, -0.7722325325012207, -0.8526593446731567, -0.6980329155921936, -0.733586311340332, -0.5938082933425903, -0.6263008117675781, -0.7752030491828918, -0.7513630986213684, -0.8204206228256226, -0.4378882050514221, -0.5594879388809204, -0.4911479353904724, -0.5213807225227356, -0.6767541766166687, -0.45967912673950195, -0.7510165572166443, -0.9645131826400757, -0.9195196628570557, -1.090112566947937, -0.7570614814758301, -0.6415730714797974, -0.8409784436225891, -0.7521573305130005, -0.964090883731842, -0.8306169509887695, -0.5465168356895447, -1.3601349592208862, -0.8945145606994629, -1.4964048862457275, -0.8135233521461487, -0.533119797706604, -0.7225590348243713, -0.8847178220748901, -0.9354466795921326, -0.864058256149292, -0.29915010929107666, -0.811881959438324, -0.5379331111907959, -1.0546633005142212, -0.5213043689727783, -1.295629858970642, -0.7539914846420288, -0.7547853589057922, -0.751731812953949, -0.4741933047771454, -0.5330458283424377, -0.8326842784881592, -1.1468281745910645, -0.5438897013664246, -0.9527269005775452, -0.4321686923503876, -0.8954102993011475, -0.9649242162704468, -1.1052697896957397, -1.000868797302246, -0.5153496265411377, -0.7137308716773987, -0.8433286547660828, -0.767866849899292, -0.7089673280715942, -0.45801475644111633, -0.6117291450500488, -0.8845146298408508, -0.6272073984146118, -0.6727496981620789], "epoch_fa_smiles": ["CN(Cc1ccc(F)cc1)C(=O)c1ccc2c(n1)CSC2", "N#Cc1cccc(NC(=O)N2CCC(c3nn[n-]n3)CC2)c1", "CN(CC1CCN(c2ncccn2)CC1)c1nnc2n1CCCC2", "CC(C)C1CCC(C(=O)Nc2ccc3c(c2)CCC3)CC1", "C[C@@H]1CC[C@@H](C)[C@@H](C[NH+]2CCN(C(=O)c3cnccn3)CC2)C1", "C[C@@H]1CCC[C@H](C)[C@@H]1NC(=O)[C@H]1CCCN(c2cccnc2)C1", "Cc1cc(C)nc(N[C@H](C)c2ccc(-c3nn[n-]n3)nc2)n1", "CN(C(=O)c1ccc(Cl)cc1)c1nnc(-c2ccccc2Cl)s1", "CN(Cc1ccc(Cl)cn1)C(=O)CCc1ccc(Cl)cn1", "Cn1cc(C(=O)NCC[NH+]2CCC3(CCCC3)C2)c(Cl)n1", "O=C(Nc1cnc(N2CCOCC2)nc1)c1ccc(Cl)cc1Cl", "O=C(NCC1CC1)c1ccc(-c2nn[n-]n2)nc1", "CN(C(=O)Nc1ccc(S(C)(=O)=O)cc1)C1CCOCC1", "CN1C(=O)N2CCC[C@@H]1C2", "O=C(NCc1nnc2ccc(Br)cn12)c1cccc(F)c1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nnc(SCCc2ccc(Br)cc2)n1-c1ccccc1", "O=C(CCc1ccc(Cl)c(Cl)c1)NCCc1cccnc1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cn1", "C[C@H]1CCn2c(CNC(=O)c3cccc(Cl)n3)nnc2C1", "Cc1nnc(N2CC[C@@H](NC(=O)[C@@]3(C)CCC[C@@H]3C)C2)s1", "C[C@@H]1CCN(c2cnc(NC(=O)c3ccc(O)cn3)s2)C1", "CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)nc1", "Cc1ccnc(N(C)Cc2nnn(-c3ccc(Cl)cc3)n2)n1", "O=C(NCCSc1nn[n-]n1)c1ccc(Cl)cn1", "Cc1ncc(NCCc2ccc(Cl)cc2)cn1", "Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2c2cccnc2)c(C)n1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)nn1", "O=C(NCc1cccnc1)Nc1ccc(Cl)nn1", "CCS(=O)(=O)N1CC[NH+](Cc2ccc(C(=O)[O-])cc2)CC1", "CCNC(=O)c1c[nH]c2cc(Cl)c(Cl)cc12", "COc1ccc(CN(C)C(=O)c2ncncc2I)cc1", "CN(C(=O)c1cnn(C)c1Cl)C1CC[NH+](C(C)(C)C)CC1", "CN(Cc1cc(Cl)c(Cl)cc1F)C(=O)c1ccnc(Cl)c1", "Cc1cc(C(=O)N(C)CCc2ccc(Cl)cc2)ccc1Cl", "CC(C)C(=O)N1CCC[C@@H](N(C)C(=O)c2ccc(Cl)cn2)C1", "Cc1ccnc(-c2ccc(C(=O)N(C)C3CC[NH2+]CC3)nc2)n1", "CN(Cc1c[nH]c2ccc(Cl)cc12)C(=O)c1ncc(Cl)s1", "CN(CC(F)(F)Cl)C(=O)c1nc(-c2ccc(Cl)cc2)n[nH]1", "CN(CCC(C)(C)C)C(=O)NC1CCC(c2ccncn2)CC1", "CC(C)C(=O)N1CCC(N(C)C(=O)c2ccc(I)cc2)CC1", "Cc1cc(O)ccc1CN(C)C(=O)c1ccc(Cl)c(Cl)c1", "Cc1c(C(=O)N(C)C2CCCCC2)nnn1-c1ccc(Cl)cc1", "Cc1ccc(C(=O)N(C)c2ccc(-c3ncnn3C)cc2)nc1", "CC[NH+]1CCC[C@@H](C(=O)N(C)Cc2ncccc2Br)C1", "CN(Cc1ccc(F)cn1)C(=O)c1cc(Cl)c(Cl)cc1Cl", "CC(C)c1cc(C(N)=O)[nH]n1", "C[C@H](NC(=O)N1CCCC2(CCC2)C1)c1cncc(Br)n1", "O=C(c1nc2ccccc2s1)N1CCC(NC2CCCC2)CC1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ncc(Cl)cc1Cl", "CCCCC12CC[C@]1(NC(=O)Nc1nccc(C)n1)C2", "O=C(Nc1nnc(-c2cccs2)s1)[C@@H]1CCCC(F)(F)C1", "CN(C[C@H](O)c1ccc(Cl)cc1)C(=O)c1cnc(Cl)cn1", "Cc1ccnc(N(C)C(=O)c2nc(-c3ccccc3Cl)n[nH]2)n1", "CC(C)NC(=O)Nc1ccc(-c2nn[n-]n2)nn1", "Cn1nnnc1CCNC(=O)C(C)(C)c1ccc(Cl)cc1", "CN(Cc1ccc(N2CCOCC2)nc1)c1nc2ccccc2s1", "CN(Cc1cccnc1Cl)C(=O)[C@@H]1CC[C@@H](C2CCOCC2)C1", "Clc1ccc(-n2nnc(SCc3ccc(Cl)cc3Cl)n2)cc1", "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1cnc(-c2cccnc2)s1", "CC1CC(C(=O)NC2CCN(c3ccc(Cl)nn3)CC2)C1", "Cc1cccc(NC(=O)C2CCN(c3ncncn3)CC2)c1F", "Cc1cc(N(C)C(=O)c2cccc(Cl)c2)n(CC(C)C)n1", "Cc1cccnc1N(C)C(=O)c1cnn(-c2cccc(Cl)c2)n1", "Cc1ccc(/C=N/n2nnnc2C(=O)N(C)c2ccc(Cl)cc2)cc1", "CN(Cc1ccccc1Br)C(=O)c1cccc2c1NC(=O)C2", "CC(C)C(=O)N1CCC(NC(=O)c2ccc(F)cc2Cl)CC1", "C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(N2CCOCC2)nn1", "CC(C)[NH+]1CCCC[C@H]1N(C)C(=O)c1cnc(Cl)c(Cl)c1", "CN(Cc1nnc2n1CCCCCC2)C(=O)c1ccc(Cl)cn1", "CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Br)cc1N", "CC(C)c1ncc(C(=O)N(C)c2ccc(F)c(Cl)c2)cn1", "C[C@H]1Cc2cnc(N(C)C(=O)N[C@@H]3CCCSC3)nc2C1", "CN(CCn1nnc2ccccc21)C(=O)c1cc(Cl)ccc1Cl", "CN(Cc1cncc(Br)n1)C(=O)c1ccc2c(c1)CCC2", "CN(CC(C)(C)O)C(=O)c1cnc(-c2cccc(Cl)c2)s1", "O=C(Cc1ccc(Cl)cc1Cl)NCCc1ccc(Cl)cc1", "COc1nnc(Cl)c(C(=O)NCCc2ccccc2)n1", "O=C(Nc1nc2ccccc2s1)c1nnnn1-c1ccncc1", "O=C(N[C@@H]1CCC[NH+](C2CCOCC2)C1)c1ccc(Br)nc1Cl", "CN(C(=O)c1ccc(N2CCOCC2)nn1)c1ccc(Cl)cn1", "CN(C(=O)c1cncc(-c2ccc(F)cc2)n1)c1ncccn1", "O=C(Cc1ccc(I)cc1)Nc1cncc(N2CCSCC2)c1", "Cn1cnnc1C(=O)Nc1ccc(N2CC[C@H](F)C2=O)cc1", "Cc1ccc(-c2nnc(N(C)Cc3ccc(Cl)cc3)s2)nn1", "CC(C)c1cccc(NC(=O)N2CC3(CC[NH2+]CC3)C2)n1", "C[C@H](Cc1ccc(F)cc1)N(C)C(=O)c1ccc(Cl)nc1", "CN(CC1CC=CCC1)C(=O)C1CCC2(CCCCC2)CC1", "Cc1nc(Cl)ccc1C(=O)NC1CCN(c2ccncc2)CC1", "O=C(Nc1ncc(Cl)cc1Br)c1ccc(-c2ncccn2)nc1", "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)c1ncccn1", "O=C(N[C@@H]1CCCCN(c2cnccn2)C1)c1ccc(Cl)nc1", "Cc1ccc(C(=O)N[C@@H]2CCCO[C@@H]2c2cccnc2)c(C)n1", "O=C(N[C@H]1CCN(c2ccncc2)C1=O)c1ccc(Cl)nc1", "CN(C(=O)c1nc(-c2ccc(Cl)cc2)n[nH]1)c1ccnc(Cl)n1", "Cc1cc(C(=O)N(C)C2C[NH+](C/C=C\\Cl)C2)nc(C)n1", "CN(C(=O)c1cccc(C(F)(F)F)n1)c1cncc(Cl)n1", "CN(C(=O)c1ccc(F)cc1Cl)c1ccccn1", "CN(C(=O)[C@@H]1CCCN(c2nnnn2C)C1)c1ccc(Cl)cc1", "Cc1cc(Cl)ccc1N(C)C(=O)c1ccccc1", "CN(C(=O)C1CCN(c2ccccn2)CC1)c1ccc(Cl)nn1", "CN(C(=O)c1cccc(N2CCOCC2)n1)c1ncc(Cl)cn1", "Cc1cccc(C(=O)N(C)CCc2ccc(Cl)c(Cl)c2)n1", "C[C@H]1CCCC[C@H]1C(=O)N(C)Cc1cnc2ccc(Cl)cc2n1", "O=C(NCCc1ccc(Cl)cc1Cl)c1ccnc2cccnc12", "C[C@@H](NC(=O)N(C)c1ccccc1Cl)c1ncnn1C", "O=C(NCCc1ccc2c(c1)OCO2)c1ccc(Cl)nc1", "O=C(NCc1cc(Cl)ccc1Cl)c1cnc2c(n1)CCC2", "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(C)n1", "O=C(Nc1cnc(N2CCCCC2)c(Cl)c1)c1ccc(Br)nn1", "O=C(CC1CCCCC1)NC1CCN(c2nccc(Cl)n2)CC1", "Cc1nnc(CC(=O)NC2CC[NH+](C3CCCC3)CC2)s1", "C[C@H]1C[NH+](CCNC(=O)Cc2ccc(Br)cc2Cl)CCO1", "Cc1nc(-c2ccc(NCCc3ccc(Cl)cc3)nc2)no1", "Cc1nc(NC(=O)c2nnc(-c3ccccn3)s2)sc1C", "Cc1nc(N2CCC(NCc3cccnc3)CC2)ncc1Cl", "C[NH+]1CCN(c2ccc(C(=O)Nc3cncnc3)c(F)c2)CC1", "C[C@H]1CCCCN1c1ccc(C(=O)Nc2ccnnc2)cc1F", "O=C(Nc1n[nH]c2cccnc12)c1nnn(-c2ccccc2)n1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(-c2ccncc2)nc1", "O=C(N[C@H]1CCCN(c2ccncc2)C1)c1ccc(Cl)nc1Cl", "O=C(Nc1cccc(Cl)c1F)N1CCN(c2ccccc2)CC1", "O=C(N[C@@H]1CCCN(c2cncc(Cl)c2)C1)c1ccncc1Cl", "O=C(Nc1cnc(Cl)cn1)C1CCN(c2ccc(Cl)cc2)CC1"], "t_gen": 40.525, "t_surrogate": 0.0, "t_oracle": 40.525, "t_ddpp": 5.781, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 925, "cumulative_ddpp_steps": 1850, "wall_sec": 1729.92, "elapsed_sec": 46.305}
{"epoch": 37, "f_star": 0.15046906471252441, "n_oracle_calls": 4712, "epoch_fa_scores": [-0.6778118014335632, -1.0689364671707153, -0.72352135181427, -1.0806373357772827, -0.5687195062637329, -1.014655590057373, -1.5049333572387695, -0.6836085319519043, -0.6870532035827637, -0.8963896632194519, -0.9763914942741394, -1.1920446157455444, -0.8721053004264832, -0.7200605273246765, -0.8139341473579407, -1.064207911491394, -0.8225664496421814, -0.9686354398727417, -0.7001452445983887, -0.9760501980781555, -0.8331094980239868, -0.5331637263298035, -0.3419257402420044, -0.41988348960876465, -0.7606438398361206, -0.8923690915107727, -0.936782717704773, -1.1589490175247192, -0.7349768280982971, -0.7368826270103455, -1.0830756425857544, -1.727052927017212, -0.8796095848083496, -1.1317020654678345, -0.8766481280326843, -0.7197713851928711, -0.7736307978630066, -0.5700585842132568, -0.7838890552520752, -1.1477572917938232, -0.5559016466140747, -0.5825031995773315, -0.6024729013442993, -0.9688493609428406, -0.7804048657417297, -0.9421334266662598, -0.7877328395843506, -0.7438523173332214, -1.6703948974609375, -1.2380242347717285, -1.085494875907898, -0.4651891887187958, -0.6812664270401001, -0.7089921236038208, -0.8439737558364868, -1.1347155570983887, -0.9092589616775513, -0.4105764627456665, -1.065619707107544, -0.9291337132453918, -1.3726387023925781, -0.8225021362304688, -0.8292942643165588, -0.6656481623649597, -0.8867585062980652, -0.6636741757392883, -0.7164949178695679, -0.8358175158500671, -0.6225806474685669, -1.4164899587631226, -0.8269480466842651, -0.8269787430763245, -0.4624478816986084, -0.8459353446960449, -0.6449417471885681, -0.6195330023765564, -0.5797833800315857, -0.8344109058380127, -0.8072954416275024, -0.9725906252861023, -0.6466496586799622, -0.47581416368484497, -0.7118068933486938, -0.6057214736938477, -0.724230945110321, -0.5024278163909912, -1.475173830986023, -0.5036535263061523, -1.048582673072815, -0.8822534084320068, -0.606488823890686, -0.6792714595794678, -0.8269762992858887, -1.0129718780517578, -0.7350528836250305, -0.7000346779823303, -0.7713890075683594, -0.6918675899505615, -0.5510016679763794, -0.28452178835868835, -1.3552650213241577, -0.9350562691688538, -0.9716097116470337, -0.8193001747131348, -0.8077396750450134, -0.723116397857666, -0.21652117371559143, -0.4628036320209503, -0.20601879060268402, -0.911177396774292, -0.6872245073318481, -0.5331444144248962, -0.8301869034767151, -0.9113101959228516, -1.2234735488891602, -1.3810635805130005, -0.6984381079673767, -0.5829899311065674, -0.977877140045166, -0.4796608090400696, -0.8638420104980469, -0.7271420359611511, -0.8919455409049988, -0.7527518272399902], "epoch_fa_smiles": ["COc1ccc(C[NH+]2CCN(c3ncc(Cl)s3)CC2)cc1Cl", "C[C@H]1C[NH+](C)CCN1C(=O)Nc1cccc(-c2ccccn2)c1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ncccn2n1", "Cc1cc(C)nc(NCc2ccc(N3CCOCC3)cc2)n1", "Clc1cccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)c1", "Cn1ccc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "CCC(C)(C)C(=O)NC1CC[NH+](Cc2cccnc2)CC1", "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)nn1", "NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)nn2)c1", "Clc1cnc(CN2CC[NH+](Cc3cncc(Cl)c3)CC2)nc1", "O=C(Nc1ccc(-c2nc3n(n2)CCC3)cc1)N1CCCCC1", "C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)C1", "O=C(C1=CC=C1)N1CCC(c2nnc(-c3ccccc3)s2)CC1", "O=C(Nc1ccc(Cl)nc1Cl)N1CCN(c2ccccc2)CC1", "c1ccc(-c2nnc(C[NH+]3CCC(c4ncccn4)CC3)s2)cc1", "c1ccc(-c2nnc(CN3CCN(c4cccnn4)CC3)o2)cc1", "NC(=O)[C@H]1CCCN(C(=O)c2cnc(C3CCCCC3)s2)C1", "O=C([O-])C1CCN(C(=O)c2noc(-c3ccccn3)n2)CC1", "Cc1nnc(NC(=O)c2ncnn2-c2cccc(Cl)c2)s1", "Cc1ccc(NC(=O)c2cccc(N3CCOCC3)n2)c(F)c1", "Cc1csc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "Cc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)ns2)s1", "Clc1nc2ccccc2nc1SCc1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(-c2ccccc2)nn1", "Clc1ccc(CNC2CCN(c3ccc(Cl)nn3)CC2)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cncc(Cl)n1", "C[C@@H](c1ccncc1)[NH+]1CCN(C(=O)c2cccc(Cl)c2)CC1", "O=C(CCC(F)(F)F)NCc1cccc(-c2nn[n-]n2)c1", "Cc1ncc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cn1", "O=C(CCc1cnccn1)NCc1cc(Cl)c(Cl)cc1Cl", "Cc1ncccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "O=C1OCCN1c1ccc(Cl)cc1", "O=C(Nc1ccc(F)cc1Cl)c1ccc(-c2cccnc2)nc1", "O=C(Nc1cccc(N2CCNC2=O)c1)c1ccc(F)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "Cc1nnsc1C[NH+]1CCC(c2nc(-c3ccccc3)no2)CC1", "Cc1nc(C[C@H]2CCN(C(=O)c3cnc(Cl)cn3)C2)cs1", "Cc1nc(C(=O)N2CCN(Cc3nnc(C)s3)CC2)cs1", "Clc1ccc(CN2CCCC(c3nc(C4CC4)no3)C2)nc1", "CC(=O)N1CCN(C(=O)c2cccc(N3CCCC3)c2)CC1", "O=C(Nc1nnc(C2CCCCC2)s1)c1nc2ccccc2s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "CCN1CCCN(C(=O)c2nnc(-c3ccc(Cl)cc3)s2)CC1", "c1cncc(-c2nnc(-c3ccc(CN4CCOCC4)cc3)s2)c1", "CC(C)Cc1noc(Cc2nnc(-c3ccc(Cl)cc3)o2)n1", "Cc1noc(-c2ccc(NC(=O)c3cnn(C)n3)cc2)n1", "O=C(Nc1ccc(F)cc1F)N1CCC(C2CCCCC2)CC1", "O=C(c1ncccc1F)N1CCN(Cc2ccc(Cl)nc2)CC1", "SCc1ccc(Cl)cc1Cl", "Cc1ccc(CC(=O)N2CCN(Cc3cccnc3)CC2)nc1", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(Br)cn1", "Cc1nsc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cn3)o2)s1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cc2cncnc2[nH]1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nn1", "Cc1ccc(NC(=O)C(=O)Nc2ccc(Cl)cc2)nn1", "CC1CCN(C(=O)c2ccc(-c3nc(S(C)(=O)=O)no3)cc2)CC1", "FC(F)(F)c1nc(Cl)nc(SCc2ccc(Cl)cc2)n1", "c1ccc(C[NH+]2CCC[C@@H](c3nc(C4CCCCC4)no3)C2)nc1", "O=C(O)C1CCN(C(=O)c2nc(-c3ccccc3)ns2)CC1", "C[C@@H](C(=O)N[C@@H]1CCO[C@@H](c2cccnc2)C1)c1ccccc1", "Cc1ncc(C(=O)N2CCC[C@@H](Cc3ccccc3)C2)c(C)n1", "O=C(c1cccnn1)N1CCN(Cc2ccc(Cl)cc2F)CC1", "O=C(c1ccncc1Cl)N1CCN(Cc2ccc(Cl)cn2)CC1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cnc(Cl)cn1", "Cc1nnc2ncc(CNC(=O)c3cncc(Cl)c3)cn12", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "O=C(Nc1ccc2c(n1)CCC2)c1ncnn1-c1ccccc1", "Cn1c(NCc2ccc(Cl)cn2)nnc1-c1ccc(Cl)cc1", "CC(C)(C)CCC(=O)NC[C@@H]1CCCN(c2nc[nH]n2)C1", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(Cl)cc3)C2)s1", "FC(F)(F)c1ccc(CNc2ncc(Cl)c(Cl)n2)cn1", "O=C(c1ccc(Cl)cc1Cl)N1CCC(C[NH+]2CCOCC2)CC1", "CC(C)(C)c1nnc(N2CCN(C(=O)C3CCCCC3)CC2)s1", "Cc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCCCC4)CC2)nn1", "O=C(Nc1ccc(N2CCSCC2)cc1)c1ncc(Cl)cc1Cl", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2F)CC1", "Clc1ccc(CNc2ccc(-c3ccccn3)nc2Cl)cc1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "Fc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)nc1", "c1ccc(-c2nnc(CN3CCN(c4ncccn4)CC3)s2)nc1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccccc1-c1nnc(SCc2ncnc3ccccc23)o1", "COc1ccc(CNS(=O)(=O)c2cncc(Cl)c2)cc1", "Cc1csc(-c2nnc(NC(=O)c3ccc(Cl)cn3)s2)n1", "Cn1ccc(C(=O)N2CC[C@H](Cc3ccc(Cl)cc3)C2)n1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2cc(Cl)ccn2)CC1", "O=C(Nc1nccnc1Br)N1CCN(c2cccc(Cl)c2)CC1", "Cn1cncc1C(=O)Nc1cccc(-c2ccc(Cl)cc2Cl)c1", "Cc1nnc(N2CCC(NC(=O)c3ccc(Cl)cc3)C2)s1", "Cn1cnc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)c1", "Cc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cn1", "Clc1ccc(NCC2CCN(c3cccc(Cl)n3)CC2)nn1", "O=C(Nc1nc(-c2cccnc2)ns1)N1CCc2ccccc21", "CC(C)N1CCN(Cc2nc(-c3ccc(Cl)cc3)cs2)CC1", "Cc1nnc(C[NH2+]C2CCN(c3ccc(Cl)cn3)CC2)n1C", "O=C(c1ccc(-c2ccc(F)cc2)nn1)N1CCc2ccc(Cl)cc2C1", "O=C(NC[C@H]1CCC2(CC[NH2+]CC2)O1)c1cncc(Cl)c1", "CC(C)[C@@H](NC(=O)N1CCC[C@@H](C)C1)c1ccc(Cl)nc1", "Fc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)o2)cc1", "c1ccc(-c2nnc(CN3CCN(c4ccccn4)CC3)s2)nc1", "Cc1cnc(CN2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "COc1cccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)n1", "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "Cn1ncnc1N1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "Cc1ccc2c(C(=O)N3CCC(c4ccccn4)CC3)ncc-2c(C)n1", "O=C(Nc1cncc(Cl)c1)c1ccc(N2CCCC2=O)nc1", "Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)nc3)s2)s1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cn2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)nc1", "O=C(N[C@@H]1CC[C@H](F)C1)c1ccn(-c2ccc(Cl)cc2)n1", "CSc1nc(C)nc(C)c1C", "O=C(NCc1ccc(Cl)cn1)Nc1cccnn1", "Clc1ccc(C[NH2+]C2CCN(c3nccc(Cl)n3)CC2)cn1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)nc1", "CCc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)s1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ccccc2Cl)CC1", "Nc1ncncc1C(=O)Nc1ccc(-c2ccc(Cl)nn2)cc1", "O=C(O)c1cccc(CNc2nnc3ccc(Cl)cn23)c1", "O=C(c1cccnc1F)N1CC[NH+](Cc2ccc(Cl)cn2)CC1"], "t_gen": 39.343, "t_surrogate": 0.0, "t_oracle": 39.343, "t_ddpp": 4.746, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 950, "cumulative_ddpp_steps": 1900, "wall_sec": 1774.01, "elapsed_sec": 44.089}
{"epoch": 38, "f_star": 0.15046906471252441, "n_oracle_calls": 4836, "epoch_fa_scores": [-0.9504612684249878, -1.1217373609542847, -0.7243995070457458, -0.7992266416549683, -0.5383733510971069, -0.817337155342102, -0.957719087600708, -1.4587876796722412, -0.311748743057251, -0.8780165910720825, -0.7396717667579651, -0.5961502194404602, -0.854446530342102, -1.4670820236206055, -1.806670069694519, -0.7021191716194153, -0.8238619565963745, -0.6021530628204346, -0.5913879871368408, -0.4828852415084839, -0.594087541103363, -1.1519057750701904, -0.6154598593711853, -1.5597140789031982, -1.0244834423065186, -0.8860841989517212, -0.3158927857875824, -1.137492060661316, -0.532538115978241, -0.7592717409133911, -1.2032471895217896, -0.8811903595924377, -0.028317982330918312, -0.6718144416809082, -0.7253707647323608, -0.019717974588274956, -0.6975067853927612, -0.7160691022872925, -0.7350763082504272, -0.7394249439239502, -0.8713529706001282, -0.7167993187904358, -0.991590678691864, -0.5879307389259338, -0.59358149766922, -0.701727032661438, -1.5911961793899536, -1.3687188625335693, -1.0422428846359253, -0.19243080914020538, -0.6188472509384155, -0.5901306867599487, -0.8980833292007446, -1.2525402307510376, -0.9860117435455322, -0.16090592741966248, -0.8442715406417847, -0.7647465467453003, -0.7021856307983398, -0.7534999847412109, -0.9505279660224915, -0.534042239189148, -0.9583803415298462, -0.30052775144577026, -0.8392833471298218, -0.021303867921233177, -0.3709789514541626, -0.6990495324134827, -1.106939673423767, -0.3852505087852478, -0.9539082050323486, -0.34260088205337524, -0.6356938481330872, -0.904948890209198, -0.41819441318511963, -0.8608850836753845, -0.5067441463470459, -0.8514132499694824, -0.7504119873046875, -0.6911160349845886, -1.0235675573349, -0.9424076080322266, -0.8754173517227173, -0.48827704787254333, -0.70761638879776, -0.22682006657123566, -0.784130871295929, -0.624868631362915, -0.31474870443344116, -1.1611820459365845, -0.7867736220359802, -0.8512189388275146, -1.6046453714370728, -5.0, -0.7110323905944824, -0.8544771075248718, -0.9810768961906433, -0.4153236448764801, -0.7486550211906433, -0.8397936820983887, -1.097145438194275, -1.045479416847229, -0.7664039134979248, -0.6202290654182434, -0.680913507938385, -0.6994680166244507, -0.87264484167099, -0.8973268866539001, -0.7056629657745361, -0.6760047674179077, -0.6010719537734985, -0.9995763897895813, -0.7812356948852539, -0.6350138783454895, -0.5059638619422913, -0.7402548789978027, -1.028978943824768, -0.6797286868095398, -0.7996569275856018, -0.8148407936096191, -0.7944425940513611, -0.8878021240234375, -0.905071496963501, -0.7281597852706909], "epoch_fa_smiles": ["COc1ccnc(NC(=O)C(C)(C)c2ccc(F)cn2)n1", "COc1ccc(C(=O)NCc2nnc(Cl)s2)cn1", "CC(C)(C)c1nnc(C[NH+]2CCN(c3ncccn3)CC2)s1", "CC(C)(C)c1ccc(Cc2nnc(-c3ccncn3)s2)cc1", "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3s2)nn1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ccccc2F)CC1", "C[C@H]1CC[C@H](C)N(C(=O)Nc2ccc(-c3cnccn3)cc2)C1", "Cc1ccc(C(=O)N[C@@H]2C[C@H]2C)nn1", "Cn1nnnc1-c1ccc(NC(=O)c2ccc(Cl)nc2Cl)cc1", "CC(C)[C@H](C(=O)Nc1ccc(-c2nn[n-]n2)cc1)[NH+](C)C", "CCc1cnc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nc1", "Cc1nnc(C(=O)Nc2ccc(N3CCSCC3)cc2)c(C)n1", "Cn1ccc(C(=O)Nc2nn[nH]c2-c2ccc(Cl)cc2)n1", "CCCCOc1ccc(NC(=O)c2nnnn2C)cc1", "c1cnnc(CN2CCNCC2)c1", "CC(C)(C)C1CCN(C(=O)c2ccc(S(N)(=O)=O)nn2)CC1", "CC(C)N1CCN(C(=O)c2ccc(-c3nncn3C)cc2)CC1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nc(CC#N)ccc1C(=O)N1CCN(C(C)(C)C)CC1", "CC(C)(C)[C@@H]1CCC[C@@H](NC(=O)c2ccc(Cl)nc2Cl)C1", "CC(C)(C)OC(=O)N1CCN(c2ncc(Cl)nc2Cl)CC1", "CC(C)(C)O[C@H]1CCN(C(=O)c2ccc3nncn3c2)C1", "Cn1nc(-c2ccc(Cl)cc2)cc1C(=O)N1CCC[C@H](C[NH3+])C1", "CC(C)Oc1ccc(C(=O)N2CCS(=O)(=O)C2)cc1", "C[C@@H]1C[C@@H](C)CN(C(=O)Nc2cccc(C(N)=O)n2)C1", "C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cnc(NC3CCCCC3)s2)C1", "CN(C(=O)c1ccc(Cl)nc1Cl)c1ccc(-c2nn[n-]n2)cc1", "CC(C)NC(=O)Nc1ccc(-c2nn[n-]n2)nc1", "CC(C)(C)OC(=O)N1CCN(c2nnc(Cl)nc2Cl)CC1", "Cn1ncnc1C1CCN(C(=O)[C@@H]2C[C@H]2C(C)(C)C)CC1", "CC(C)(C)c1nnc(N2CCNCC2)s1", "CC(C)CN1CCN(C(=O)c2ncnn2C(C)(C)C)CC1", "Cc1cc(C)nc(N2CCN(c3nccc(C(C)(C)C)c3Cl)CC2)n1", "CC(C)(C)c1nnc([C@H]2CCCN(C(=O)C3CCC3)C2)s1", "CC(C)CN1CCN(C(=O)c2nnc(C(C)(C)C)s2)CC1", "CC(C)(C)[C@H]1CCCN(C(=O)[C@@H]2CCc3c(-c4nn[n-]n4)ccnc32)C1", "CC(C)(C)c1nnc(N2CCN(Cc3ncccn3)CC2)s1", "CC(C)(C)c1nnc(C[NH+]2CCN(c3ncccn3)CC2)s1", "O=C(c1cnc(Nc2ccc(Cl)nc2)nn1)N1CCCCCC1", "CC1(C)CN(Cc2cccc(-c3nnc4ccc(Cl)cn34)c2)CCO1", "CC(C)(C)ON1CCN(C(=O)c2ccc(F)nc2Cl)CC1", "CC(C)(C)c1nnc(N2CCN(C(=O)C3CCC3)CC2)s1", "CC(C)(C)[NH+]1CCN(C(=O)c2cccc(S(N)(=O)=O)c2)CC1", "Cc1sc(S(N)(=O)=O)cc1C(=O)N1CCC(C(C)(C)C)CC1", "O=C(NCc1ccc(Cl)cc1)c1n[nH]c2ncc(Cl)cc12", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2nccnc2s1", "O=C(Nc1ncc(F)cn1)[C@H]1CC=CCC1", "CC1(C)CCCN(Cc2nc(CN3CCCCCC3)no2)C1", "CCc1ccc(C(=O)NCc2nnc(C)s2)cn1", "Cn1nnnc1-c1ccc(NC(=O)c2ncc(Cl)nc2Cl)cc1", "O=C(Nc1ccc(-c2ccnnc2)cc1)c1ncc(Cl)cc1Cl", "Cn1nnnc1-c1ccc(NCc2ccc(Cl)c(Cl)c2)cc1", "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccncn1", "O=C(CCc1ccncn1)Nc1ccc(N2CCSCC2)cc1", "Cn1cc(C(=O)Nc2nonc2-c2ccc(Cl)cc2)cn1", "Cn1nnnc1-c1ccc(NC(=O)c2ncc(Cl)nc2Cl)cc1", "Clc1ccc(CCNc2ccc(-c3nn[n-]n3)cc2)cc1Cl", "c1ccc(-c2nnc(Nc3ccc(-c4ccncc4)nn3)s2)cc1", "CC(C)(C)c1nnc(CN2CCN(c3ncccn3)CC2)s1", "CC(=O)N1CCN(C(=O)c2nc(C(C)(C)C)ns2)CC1", "CCCC(C)(C)C(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1", "CC(C)(C)c1nnc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)s1", "CC(C)(C)c1nnc(C2CCCN(Cc3ncccn3)C2)o1", "CC(C)(C)c1nnc(N2CCN(c3ncc([N+](=O)[O-])cn3)CC2)s1", "CC(C)(C)c1nnc(N2CCN(Cc3ccccn3)CC2)s1", "Cc1ncn2nc(N3CCN(c4nc(C(C)(C)C)ns4)CC3)ccc12", "C[C@H](c1nnc(C(C)(C)C)s1)N1CCC(c2nn[n-]n2)CC1", "CC(C)(C)c1nnc(CN2CCN(c3ncccn3)CC2)s1", "CC(C)CN1CCN(C(=O)c2cnn(C(C)(C)C)c2)CC1", "CC(C)(C)NC(=O)N1CCN(c2ncc(Cl)nc2Cl)CC1", "CC(C)(C)C1CCN(C(=O)[C@H]2CCC[NH+](C3CC3)C2)CC1", "CC(C)(C)[C@@H]1CCC[C@H](C(=O)Nc2ncc(Cl)nc2Cl)C1", "CC(C)(C)c1nnc(N2CCN(C(=O)C3CSC3)CC2)s1", "CC(C)(C)n1cc(C(=O)N2CCC(C(=O)[O-])CC2)nn1", "Cc1nnc(N[C@@H](C)c2ccc(-c3nn[n-]n3)cc2)nc1C", "CC(C)[C@H](C(=O)Nc1ccc(-c2nn[n-]n2)cc1)C1CC1", "CC(C)(C)N1CCN(C(=O)Nc2ncc(Cl)cc2Cl)CC1", "CC(C)(C)[NH+]1CC[C@@H](NC(=O)c2nnc3n2CCCC3)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2ncccn12", "Cc1nc(Cl)ccc1NC(=O)C1(c2ccc(Cl)cc2)CC1", "CC(C)N1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1", "CC(C)(C)c1nnc([C@@H]2CCCN(C(=O)C3CCC3)C2)o1", "Cn1ccc(C(=O)Nc2n[nH]c(-c3ccc(Cl)cc3)n2)n1", "CN(Cc1ccc(Cl)cn1)c1ccc(-c2nn[n-]n2)c(Cl)c1", "Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3)o2)c(Cl)c1", "Sc1nnc(-c2nnc(-c3ccc(Cl)cc3)o2)n1-c1ccc(Cl)cc1", "O=C(c1ccc(Nc2ncc(Cl)cc2Cl)cc1)N1CCOCC1", "O=C(Nc1ccc(-c2nccnn2)cc1)c1ccc(Cl)cc1Cl", "Cn1nnnc1-c1ccc(NC(=O)c2ncc(Cl)cc2Cl)cc1", "COc1ccc(C(=O)NCc2nc(C)cs2)nn1", "CC1CC(C(=O)NC2CCN(c3ncc(Cl)cn3)CC2)C1", "C[C@@H]1C[C@H](C)CN(c2cc(C(=O)NCC(F)F)ccn2)C1", "CC(C)c1ccc(NC(=O)NC2CCCC2)cc1", "O=C1NCc2ccc1cc2", "CC(C)(C)CN1CCN(C(=O)c2ccc(Cl)nc2Cl)CC1", "CC(C)(C)N1CCN(C(=O)c2ccc(S(C)(=O)=O)nn2)CC1", "CC(C)(C)S(=O)(=O)c1ccc(C(=O)N2CCNCC2)nn1", "CC(C)(C)C1CCN(C(=O)c2ccc(CC#N)nc2I)CC1", "CC(=O)N1CCN(C(=O)c2nc(C(C)(C)C)ns2)CC1", "CC(=O)N1CCN(C(=O)c2nc(C(C)(C)C)ns2)CC1", "C[C@@H]1C[C@H](C)CN(C(=O)Nc2ccc(C(=O)[O-])nc2)C1", "C[C@@H]1C[C@H](C)CN(C(=O)Nc2ccc(C(=O)[O-])nc2)C1", "CC(C)(C)N1CCN(C(=O)c2ccc(C3CC3)nn2)CC1", "CC(C)(C)c1nnc(N2CCN(C(=O)C3CSC3)CC2)s1", "CC(C)(C)c1nsc(N2CCN(C(=O)C3CCC3)CC2)n1", "CC(C)(C)c1nnc([C@@H]2CCN(C(=O)c3ccn[nH]3)C2)s1", "CC(C)N1CCN(C(=O)c2cnc(C(C)(C)C)nc2)CC1", "CC(C)CS(=O)(=O)N1CCN(c2ncc(C(C)(C)C)cn2)CC1", "CC(C)(C)c1nnc(CN2CCN(c3ncccn3)CC2)s1", "CC(C)(C)C1CC(C(=O)N2CCC[C@H](c3nn[n-]n3)C2)C1", "CC(C)(C)OC(=O)N1CCN(c2ncc(Cl)nc2Cl)CC1", "CC(C)(C)c1ccc(C(=O)N2CCN(CCO)CC2)nn1", "Cn1nc(C(C)(C)C)nc1NC(=O)N1CCC[C@@H]([NH3+])CC1", "CC[NH+]1CCN(C(=O)c2cnc(C(C)(C)C)n2C)C[C@H]1C", "CC(C)(C)NC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1", "CC(C)(C)N1CCN(C(=O)c2ccc(S(N)(=O)=O)nn2)CC1", "CC(C)(C)c1ccc(NC(=O)N2CCCC[C@@H](F)C2)nn1", "CC(C)(C)c1nnc(CN2CCCC(c3ccncn3)C2)s1", "O=C(NC1CCCCCC1)C1CCN(c2ccc(Cl)nn2)CC1", "CC1CCCN(c2ccc(C(=O)Nc3ccccc3Cl)nn2)C1", "CC(C)(C)N1CCN(Cc2ccc(-c3nn[n-]n3)nc2)CC1", "CC(C)(C)[C@@H]1C[C@H]1C(=O)N1CCN(c2ncccn2)CC1", "CN(C)c1ccc(C(=O)N2CCN(C(C)(C)C)CC2)cn1", "COc1ccc(C(=O)N2CCC[C@H](C(C)(C)C)C2)nc1Cl"], "t_gen": 41.561, "t_surrogate": 0.0, "t_oracle": 41.561, "t_ddpp": 5.666, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 975, "cumulative_ddpp_steps": 1950, "wall_sec": 1821.237, "elapsed_sec": 47.227}
{"epoch": 39, "f_star": 0.34435194730758667, "n_oracle_calls": 4960, "epoch_fa_scores": [-0.5700987577438354, -0.8531291484832764, -0.9483537077903748, -0.6469232439994812, -0.8953563570976257, -0.6277162432670593, -1.1388081312179565, -0.9216299653053284, -0.4577134847640991, -0.7314994931221008, -0.7529967427253723, -0.7959262728691101, -0.8110092282295227, -0.8940765261650085, -0.0727493092417717, -0.34455186128616333, -0.7535210847854614, -1.0738036632537842, -0.7715277671813965, -1.0703259706497192, -1.3618578910827637, -0.7480809688568115, -0.35369497537612915, 0.11498522013425827, -0.5385299921035767, -0.14670804142951965, 0.3326871991157532, -0.30489984154701233, -1.1346780061721802, -1.0048863887786865, -0.1219320148229599, -0.8349156975746155, -0.9072858095169067, -0.4842965006828308, -0.3033801019191742, -1.1302083730697632, -0.5797294974327087, -0.4253308176994324, -0.34923866391181946, -0.0997675210237503, 0.13236624002456665, 0.09064468741416931, -0.5775495171546936, 0.009688377380371094, -0.5937706232070923, -0.05507365241646767, -0.2611243724822998, -0.15091541409492493, -0.5941613912582397, -0.3643423914909363, -1.7279894351959229, -0.5706347823143005, -0.7525137662887573, -0.6872977018356323, -0.0016243226127699018, -0.14362436532974243, -0.7447498440742493, -0.5844951868057251, -0.5152360796928406, -0.6870149374008179, -0.885351836681366, -0.27617090940475464, -0.8156204223632812, -0.8127972483634949, -0.2476542741060257, 0.22233852744102478, 0.34435194730758667, -0.8744937777519226, 0.16787052154541016, -0.927846372127533, -0.3757237195968628, -0.7835999131202698, -0.5635694861412048, -0.5999853610992432, -0.8089242577552795, -0.042123276740312576, -0.8662241697311401, -0.6241343021392822, -0.9392423629760742, -1.057835340499878, -0.6056471467018127, -0.819691002368927, -0.3088396191596985, -0.04729194566607475, 0.18458464741706848, -0.629950761795044, -0.23100270330905914, -0.2982102334499359, 0.00245693139731884, -0.12870165705680847, -0.5576512813568115, 0.1464928835630417, -0.8627488613128662, -0.006405914202332497, -0.6512396335601807, -1.486778736114502, -0.15155404806137085, -0.5322660803794861, 0.06822241842746735, -0.4007468521595001, -0.5354046821594238, -0.5775618553161621, 0.21409322321414948, -0.5567983388900757, -0.363003671169281, -0.6168050169944763, -1.3034156560897827, -0.4029545485973358, -0.6732257604598999, -0.8042992949485779, -0.43147584795951843, -0.3161115348339081, -0.34700387716293335, -0.5574067831039429, 0.01850811392068863, 0.3173142969608307, -0.06385642290115356, -0.5814420580863953, -0.6390395760536194, -0.44867756962776184, 0.09903058409690857, 0.09286508709192276, -0.3200722634792328, -0.05858790874481201], "epoch_fa_smiles": ["Brc1cccnc1C[NH2+]C1CCN(c2nnc3ccccn23)CC1", "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(Cl)c1", "Cc1nc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)n[nH]1", "O=C(Nc1ccc(Cl)cn1)N1CCN(c2ncccc2Cl)CC1", "O=C(c1ccc(Cl)cn1)N1CCN(S(=O)(=O)c2cccnc2)CC1", "Cc1cnc(C(=O)N2CC[C@]3(CCN(c4ncc(C)s4)C3)C2)cn1", "CC[C@H](C)C(=O)N1CCC[C@@H](NC(=O)Cc2cnccn2)C1", "Clc1ccc(N2CCC([NH2+]Cc3ccc(Cl)nc3)CC2)cc1", "O=C(c1ccc2c(c1)CCC2)N1CCN(c2nc3ccccc3s2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "Cn1nnc(-c2ccc(NC(=O)c3ccc(Cl)s3)cn2)n1", "O=C(N[C@@H]1C[C@H]2CCCC[C@H]2C1)c1ccc(N2CCCC2)nn1", "O=C(Nc1ccn(C2CCCCC2)n1)c1cnc2n1CCCC2", "Cc1ccc(NCc2cnc(-c3ccc(Cl)cc3)nc2)nn1", "O=C(c1ccc2[nH]ccc2n1)N1CCN(c2cc(F)c(F)cc2F)CC1", "O=C(c1ccc2c(c1)CCC2)N1CCN(c2nnc3n2CCCC3)CC1", "O=C(N[C@@H]1CCCN(c2nccs2)C1)c1ccc2[nH]nnc2c1", "Cc1nnc(CCNC(=O)N2CCC3(CCCC3)CC2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)nn1)c1cn2ccccc2[nH+]1", "O=C(Nc1cccc(N2CCOC2=O)c1)c1ccc(Cl)cn1", "O=C(NC1CCCC1)N1CC[C@@](O)(c2cccc(Br)c2)C1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccncc2)CC1", "O=C(c1ccc2c(c1)CCC2)N1CCN(c2nnc3n2CCCC3)CC1", "Cc1nc(C)c(C)c(N2CCN(C(=O)c3ccc4n[nH]nc4c3)CC2)n1", "COC(=O)N1CCCN(C(=O)c2c(Cl)ccc(Cl)c2Cl)CC1", "O=C(c1nc2c(s1)CCCC2)N1CCN(c2nc3ccccc3s2)CC1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CCN(c2nnc3n2CCCC3)CC1", "O=C(c1ccc2c(c1)CCC2)N1CCC[C@@H](c2nnc3n2CCCC3)C1", "Cc1ncccc1CNC(=O)N1CCC(C2=CC[NH2+]CC2)C1", "O=C(c1noc2c1CCCC2)N1CC[NH+](C[C@@H]2CCOC2)CC1", "N#Cc1ccc(C(=O)N2CCN(c3cc(Cl)c(Cl)cc3Cl)CC2)nc1", "O=C(Nc1cccc2[nH]ncc12)N1CCC[C@H](c2nn[n-]n2)C1", "O=C(Nc1ccc(Cl)cn1)N1CCCN(c2ncccn2)CC1", "Cc1nc(C)c(C)c(NC2CCN(C(=O)C3CC3)CC2)n1", "O=C(c1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCCC3)CC1", "Cc1cc(C(=O)N2CCCCC2)c(C)cc1F", "Cc1nnc(N2CCC(NC(=O)c3ccc(Cl)nn3)C2)s1", "O=C(Nc1nc2ccc(Cl)cc2s1)c1nnc(C2CC2)s1", "Cc1cc(CC(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)nn1C", "O=C(c1ccc2nn[nH]c2c1)N1CCN(c2cc(F)c(F)c(F)c2)CC1", "O=C(c1cc(F)c(F)cc1F)N1CCN(c2nnc3n2CCCC3)CC1", "O=C(c1cc(F)c(F)cc1F)N1CCC(c2nnc3n2CCCC3)CC1", "O=C(c1ccc2c(c1)OCO2)N1CCN(c2nc3ccccc3s2)CC1", "Cc1nc(C)c(C)c(N2CCN(C(=O)c3csc4ccccc34)CC2)n1", "O=C(CCc1n[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Cc1nc2ccccc2s1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "O=C(c1n[nH]c2ccccc12)N1CCC(c2nc3c(s2)CCCC3)CC1", "O=C(c1n[nH]c2c1CCCC2)N1CCN(c2ccc3c(n2)CCC3)CC1", "O=C(c1ccc2c(c1)CCO2)N1CCCC(c2nc3ccccc3s2)C1", "O=C(Cc1nnc2ccccn12)N1CCC[C@@H](c2ccc(F)cc2F)C1", "Cc1nc(C2CCCCC2)n[nH]1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ncccc3Cl)nn2)CC1", "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCOCC2)nn1", "O=C(c1cccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "O=C(c1cc(Cl)c(F)cc1Cl)N1CCN(c2ncc3ccccn23)CC1", "Cc1nc2ccccc2nc1N1CCN(C(=O)c2c[nH]c3ccccc23)CC1", "CC(C)(C)CCC(=O)N1CCN(C(=O)c2ccc3[nH]ncc3c2)CC1", "O=C(c1ccc2c(c1)OCO2)N1CCN(c2nsc3ccccc23)CC1", "Cc1ccc(N2CCN(C(=O)CCc3n[nH]c4ccccc34)CC2)nn1", "CCn1c(-c2ccncc2)nnc1N1CCC(c2nccs2)CC1", "O=C([C@@H]1CC[NH+](Cc2csnn2)C1)N1CCc2ccccc2C1", "O=C(c1ccc2n[nH]nc2n1)N1CCN(c2ccc3c(c2)CCC3)CC1", "Clc1ccc(-c2nnc(CN3CCC(C4CC4)CC3)o2)cc1", "O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2nn[n-]n2)s1", "O=C(c1nc2ccccc2cc1[O-])N1CCN(c2nc3ccccc3s2)CC1", "O=C(c1n[nH]c2ccccc12)N1CCN(c2nc(Cl)nc(Cl)c2Cl)CC1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CCN(c2nnc3n2CCCC3)CC1", "O=C(c1n[nH]c2ncccc12)N1CC[NH+](Cc2ccsc2)CC1", "Cc1cc(C(=O)N2CCC(c3nnc4n3CCCC4)CC2)c(Cl)cc1F", "CC(C)C(=O)N1CCCC(CN(C)C(=O)C(C)(F)F)C1", "O=C(c1ccc2[nH]ncc2n1)N1CCN(c2ccc3c(n2)CCC3)CC1", "O=C(c1cccc2nsnc12)N1CCC(C[NH+]2CCCC2)CC1", "CC(C)[C@H]1CCCN(C(=O)c2ccc(C(F)(F)F)nn2)C1", "Cc1c(C(=O)NC2CC[NH+](C)CC2)nnn1-c1ccc(Cl)cc1", "O=C(Nc1cnc(N2CCCC2)nc1)c1nnc2ccccn12", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CCN(C(=O)C(F)(F)F)CC1", "CC1CCCN(CCNC(=O)c2ccc(Cl)c(Cl)c2)CC1", "O=C(Nc1nc2ccccc2s1)N1CCC[C@@H](c2nn[n-]n2)C1", "CCN1CCN(C(=O)c2cnc(N3CC[NH+](C)CC3)nc2)CC1", "Cc1ccc(C(=O)N2CCC(CC[NH+]3CCCCC3)CC2)nn1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)nc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@@H](c2cccnc2)C1", "O=C(c1ccc2c(c1)CCC2)N1CCC[C@H](c2nnc3n2CCCC3)C1", "Cc1cc(Cl)c(Cl)cc1C(=O)N1CCC(c2nnc3ccccn23)CC1", "Cc1cc(Cl)c(Cl)cc1C(=O)N1CCN(c2nnc3n2CCCC3)CC1", "O=C(Nc1nc2ccccc2s1)N1CCC(c2nn[n-]n2)CC1", "O=C(Cc1nnc2ccccn12)N1CCC(c2ccc(Cl)cc2Cl)CC1", "O=C(Cc1ccc2n[nH]nc2c1)N1CCC[C@H](c2ccc(F)cc2F)C1", "O=C(c1cc(Cl)cc(Cl)c1O)N1CCC(c2n[nH]c3ccccc23)CC1", "O=C(c1ccc2c(n1)CCC2)N1CCCC(c2nnc3n2CCCC3)C1", "O=C(c1ccc2c(c1)OCO2)N1CCC[C@H](c2nc3ccccc3s2)C1", "O=C(c1cc(F)c(F)cc1F)N1CCC[C@@H](c2nnc3n2CCCC3)C1", "O=C(c1ccc2nncn2n1)N1CCC(OC2CCCC2)CC1", "O=C(c1nnc2n1CCCC2)N1CCN(c2nc3c(s2)CCCC3)CC1", "O=C(CCn1nnc2ccccc21)N1CCN(c2ccc(F)cc2)CC1", "CCC(=O)N1CCN(c2ccc(F)cc2)CC1", "Cc1nc(N2CCN(C(=O)c3nc4c(s3)CCCC4)CC2)sc1C", "O=C(c1cc2ccccc2o1)N1CCN(c2nc3c(s2)CCCC3)CC1", "O=C(c1ccc(Cl)c(Cl)c1O)N1CCN(c2nnc3n2CCCC3)CC1", "O=C(c1coc2ccccc12)N1CCN(c2nc3c(s2)CCCC3)CC1", "O=C(c1ccc2c(c1)CCO2)N1CCN(c2nc3ccccc3s2)CC1", "O=C(c1ccc2c(c1)OCO2)N1CCN(c2nc3ccccc3s2)CC1", "O=C(c1cc(F)c(F)cc1F)N1CCC(c2nnc3n2CCCC3)CC1", "O=C(c1ccc2c(c1)CCC2)N1CCC(c2nnc3ccccn23)CC1", "O=C(Cc1nnc2ccccn12)N1CCC[C@H](c2ccc(F)cc2F)C1", "C[C@@H]1CCN(C(=O)C(=O)N2CCC(c3n[nH]c4ccccc34)CC2)C1", "CC1CCN(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)CC1", "Cc1cc(C(=O)N2CCN(c3ncnc4ccccc34)CC2)ccc1Cl", "O=C(c1ccsn1)N1CCN(Cc2nnc3n2CCCC3)CC1", "Clc1ccccc1C[NH+]1CCN(Cc2nnc3ccccn23)CC1", "O=C(c1ccc2c(c1)CCC2)N1CCC[C@@H](c2nnc3ccccn23)C1", "O=C(c1c[nH]c2ccccc12)N1CCC[C@H](c2nc3c(s2)CCCC3)C1", "O=C(c1ccc2c(n1)CCC2)N1CCN(c2nnc3ccccn23)CC1", "O=C(CCC(F)(F)F)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1", "Cc1ccc(N2CCN(C(=O)c3nnc4ccccn34)CC2)c(Cl)c1Cl", "O=C(c1nnc2n1CCCC2)N1CCN(c2ccc(Cl)c(Cl)c2Cl)CC1", "O=C(Cc1nc2ccccc2s1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "O=C(c1ccc2c(c1)OCO2)N1CCN(c2nc3ccccc3s2)CC1", "CCCC(C)(C)C(=O)N1CCN(C(=O)c2nsc3ccccc23)CC1", "N#Cc1ccc(CC(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1", "O=C(c1cc(F)c(F)cc1F)N1CCC[C@H](c2nnc3n2CCCC3)C1", "Cc1cc(C(=O)N2CCCC(c3nnc4n3CCCC4)C2)c(F)cc1F", "O=C(c1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCCC3)CC1", "O=C(c1cc(F)c(F)cc1F)N1CCC[C@@H](c2nnc3ccccn23)C1"], "t_gen": 41.832, "t_surrogate": 0.0, "t_oracle": 41.832, "t_ddpp": 5.011, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1000, "cumulative_ddpp_steps": 2000, "wall_sec": 1868.082, "elapsed_sec": 46.844}
{"epoch": 40, "f_star": 0.34435194730758667, "n_oracle_calls": 5084, "epoch_fa_scores": [-0.8172820210456848, -1.0575971603393555, -1.8176485300064087, -0.6622839570045471, -1.1065813302993774, -0.5599689483642578, -1.011364221572876, -0.8055789470672607, -0.8963087797164917, -1.0185331106185913, -1.0002065896987915, -0.7787926197052002, -0.9427714943885803, -0.9270725250244141, -0.7027709484100342, -0.7876929640769958, -1.3223977088928223, -1.6703808307647705, -0.18980032205581665, -0.3465145230293274, -0.6178093552589417, -0.4021463096141815, -0.429885596036911, -1.6046136617660522, -0.3637683391571045, -0.4159705340862274, -1.1689873933792114, -0.8499467372894287, -0.6921753883361816, -0.4832400679588318, -0.5871390104293823, -0.6235001683235168, -0.5075116753578186, -0.6507768034934998, -0.8091312050819397, -0.8625081181526184, -0.9645050168037415, -0.6106617450714111, -0.7888122200965881, -0.13967853784561157, -0.3841678500175476, -1.526100993156433, -0.5920126438140869, -0.9253882169723511, -0.7282225489616394, -0.8438587188720703, -0.459225594997406, -0.9892633557319641, -0.848647952079773, -1.1427878141403198, -0.24325960874557495, -1.5714704990386963, -0.5190988779067993, -0.7281510233879089, -1.4240119457244873, -0.4630950093269348, -0.9180456399917603, -0.03212128207087517, -1.000990867614746, -1.8071144819259644, -0.4539070129394531, -1.6705598831176758, -0.9785818457603455, -0.8494439721107483, -0.9128206968307495, -0.9916680455207825, -0.7403214573860168, -1.0895785093307495, -1.0136091709136963, -0.8254836797714233, -0.7901303768157959, -0.651238739490509, -0.7248485088348389, -0.9906840920448303, -0.6927167773246765, -0.6793134808540344, -0.7933053970336914, -0.47428253293037415, -0.8463031053543091, -0.6037774085998535, -0.621385395526886, -0.9371747970581055, -0.8231542110443115, -1.0186026096343994, -1.3414138555526733, -0.6925244927406311, -0.8652839660644531, -0.5571178793907166, -0.4554690718650818, -1.107056736946106, -0.9307464957237244, -1.1648619174957275, -0.6393870115280151, -0.9201318025588989, -0.7277319431304932, -0.8186298608779907, -1.002302885055542, -0.35943156480789185, -0.5405544638633728, -0.9034481644630432, -0.8752506971359253, -0.7894100546836853, -0.8739138245582581, -1.0043327808380127, -1.0205061435699463, -0.8488394021987915, -0.893753707408905, -0.8440002202987671, -0.5921370387077332, -0.41255369782447815, -0.6664429903030396, -1.4054418802261353, -1.1150193214416504, -0.8665385842323303, -0.7420245409011841, -0.8353424072265625, -0.28582119941711426, -0.9417250156402588, -1.3662000894546509, -0.6974784135818481, -1.1537449359893799, -0.6302505731582642, -1.074730634689331, -1.2819337844848633], "epoch_fa_smiles": ["NC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)C1", "Cc1cnc(CN2CC[NH+](C[C@@H]3CCCCO3)CC2)nc1C", "NC(=O)Cc1ccc(Cl)cc1", "O=C(c1ncccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "Cc1cc(C)n(-c2ccc(NC(=O)c3nccs3)cc2)n1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cn1cc(N2CC[C@H](NC(=O)c3ccc(Cl)nc3)C2)cn1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "CS(=O)(=O)c1cccc(-c2noc(Cc3ccc(Cl)cc3)n2)c1", "O=C(NCc1ccc(F)c(Cl)c1)c1ccc2nnnn2c1", "Cn1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cn1", "O=C(N[C@@H]1CCN(c2cccnc2)C1=O)c1ccc(I)cc1", "Cn1nc(C(=O)NCc2ccc(Cl)nc2)c2cccnc21", "Cc1nc(-c2ccccc2)nnc1C(=O)N[C@@H]1CC12CCCC2", "C[NH2+][C@@H]1CCN(c2cccc(Cl)c2)C(=O)C1", "SCc1ccc(Cl)cc1Cl", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c4cccnc34)CC2)ncn1", "O=C(c1ccc(-c2ccc(F)cn2)cc1)N1CCCc2ccc(Cl)cc21", "CCc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)n(C)n1", "Cc1nccnc1NC(=O)c1nc(-c2ccc(Cl)cc2)nn1C", "O=C(Nc1cnc(N2CCCCC2)nn1)c1ccc(Cl)cc1Cl", "O=C(c1cccc(Cl)c1)N1CCNCC1", "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc2c1", "Nc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc2c1", "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)on1", "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1csc(-c2cccnc2)n1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1nc(-c2nccs2)no1", "COc1ccc(NC(=O)c2cccc3ncc(Cl)nc23)c(Cl)c1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nnc2n1CCCC2", "O=C(N[C@@H]1C[C@H]1c1ccc(Cl)cn1)c1ccc(Cl)cc1Cl", "O=C(N[C@@H]1CCc2nnnn2C1)c1nnc(-c2ccccc2)s1", "Cn1nnc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "Cc1nsc(C(=O)NC2(c3ccc(Cl)cc3)CCCC2)n1", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)nn1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(Nc1nsc2ccccc12)c1ccc(-c2nn[n-]n2)cc1", "Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nc(C)n1", "Clc1ccc(Nc2nnc(Sc3ccc(Cl)cc3Cl)s2)cc1", "O=S(=O)(S)c1ccc(Cl)cc1Cl", "Cc1cnc(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)cn1", "CS(=O)(=O)c1ccc(-c2nnc(Cc3ccc(Cl)cc3)o2)cn1", "O=C(c1cnccn1)N1CCCC[C@@H]1Cc1ccc(Cl)cc1Cl", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)o1", "Clc1ccccc1-c1nnc(-c2cnc(NC3CC3)nc2)s1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cn1", "Cn1ncc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Clc1ccc(-c2nnc(CNc3ccc(Cl)nn3)s2)c(Cl)c1", "c1ccc(COc2cnc3c(n2)CCC3)cc1", "CCc1nc2c(s1)CC[C@H](NC(=O)c1ccc(C)nn1)C2", "CCc1cncc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)c1", "O=C(NC1C[NH+](CCC/C=C/Cl)C1)c1ccc(Cl)nc1", "Cc1nnc(NC(=O)[C@H]2CCCN(c3nnc(C)s3)C2)s1", "Cc1cnc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "O=C(c1cc(Cl)c(F)c(Cl)c1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ccc(Cl)nn1)N1CCN(CCc2ccccc2)CC1", "NC(=O)c1cn2ccccc2[nH+]1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "OC(CS)=Nc1ccc2c(c1)OCCO2", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nn3)CC2)cc1", "O=C(Nc1cccc(-n2nnc3cccnc32)c1)c1ccn[nH]1", "Fc1cccc(-c2noc([C@H]3C[C@H]3Cc3ccnnc3)n2)c1", "C[C@H]1CCCN(c2ncc(C(F)(F)F)cn2)C1", "Cn1ccc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)n1", "Cn1cc(C(=O)Nc2cnn(-c3ccc(F)cc3)n2)cn1", "Clc1cccc(C[NH+]2CCN(c3nc(C4CC4)no3)CC2)c1", "Clc1ccc(CN2CCN(Cc3ncc(Cl)cn3)CC2)cc1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl", "O=C(Nc1nnc2n1CCCC2)c1ccc(-c2cn[n-]n2)cc1", "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1", "Cc1ncccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ncns2)CC1", "O=C(c1ccc(N2CCOCC2)c(Cl)c1)N1CCc2ccc(F)cc2C1", "O=C(Nc1nnc2n1CCCC2)c1cnn(-c2ccccc2)c1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cn1", "O=C(NC1CC[NH2+]CC1)c1nccc(-c2ccc(Cl)cc2Cl)n1", "O=C(NC1CN(c2ccc(Cl)cn2)C1)c1ccc(F)cc1", "Cc1nc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c(C)s1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "[NH3+][C@@H](CCC1CC1)C(=O)Nc1ccc(-c2nc[n-]n2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nnnn2c1", "Cc1nc(C(=O)N[C@@H]2CCCN2c2ccc(F)cn2)cs1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(CCc1nnc(-c2ccccc2)o1)Nc1ccc(Cl)cn1", "Cc1ncccc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "CC(=O)Cc1ccc(NC(=O)c2nnn3ccccc23)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nnc2n1CCCC2", "CN1CCCCC1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(-c2cccnc2)c(Cl)c1)c1cccc(Cl)n1", "O=C(N[C@@H]1CCCN(c2ccccn2)C1)c1ccc(Cl)cc1Cl", "Cn1nnnc1CCC(=O)Nc1ccc(C(C)(C)C)cc1", "O=C(Nc1ncnc(Cl)c1Cl)[C@@H]1C[C@H]1c1ccc(Cl)cc1", "Cc1nc2ncc(C(=O)NCc3ccc(Cl)cn3)cc2s1", "O=C(CNc1ccc(-c2ccccc2Br)nc1)N1CCSCC1", "O=C(CNc1nnc(-c2ccc(Cl)cc2)s1)N1CCCC1", "O=C(Nc1ccc(-c2cn[nH]n2)cc1)c1cnc2n1CCCC2", "Cn1ccc(NC(=O)c2cnn(-c3cccc(Cl)c3)n2)n1", "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)nn1", "O=C(c1ccccc1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)nc2)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2ccccn12", "Cc1cccc(-n2c(C)nnc2NCc2ncccc2Cl)c1", "O=C(N[C@@H]1CCN(c2ncncc2Cl)C1)c1ccc(Cl)cc1F", "Cc1c(C(=O)NCc2ccc(Cl)cc2)sc2c1CCCC2", "CC(C)(O)CN1CCN(C(=O)Nc2cccc(Cl)c2)CC1", "Cn1ccc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "O=C(Nc1ccc(N2CCOCC2)cc1F)c1ccc(Cl)nc1", "CN(C)c1ccc(C(=O)N2CCCC[C@@H]2c2nncn2C)cc1", "C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)cn1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c2ccccc2n1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nn1", "Cc1cc(NC=O)n(-c2ccc(Cl)cc2)n1", "Cc1nnc(N2CCC[C@H]2NC(=O)c2ccc(Cl)nc2)s1", "O=C(NC[C@@H](O)C[NH+]1CCOCC1)c1ccc(Cl)c(Cl)c1", "Cc1ncncc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)nn1", "c1ccc(-c2nnc(-c3ccc(C[C@H]4CCCSC4)cn3)o2)cc1", "Fc1cccc(CN2CCC(Nc3ccc(Cl)cc3)CC2)c1"], "t_gen": 42.28, "t_surrogate": 0.0, "t_oracle": 42.28, "t_ddpp": 5.414, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1025, "cumulative_ddpp_steps": 2050, "wall_sec": 1915.776, "elapsed_sec": 47.694}
{"epoch": 41, "f_star": 0.34435194730758667, "n_oracle_calls": 5208, "epoch_fa_scores": [-0.4271959364414215, -1.0492842197418213, -0.6669074296951294, -0.589124321937561, -0.7844990491867065, -1.6393049955368042, -1.7024198770523071, -0.7210406064987183, -0.73238205909729, -0.6501973867416382, -0.514766275882721, -1.0644937753677368, -0.668372392654419, -0.8848097920417786, -1.0077853202819824, -0.784174919128418, -1.2501839399337769, -0.23018701374530792, -0.2508220076560974, -0.49794816970825195, -0.2719222903251648, -0.7163019776344299, -0.382525235414505, -0.83553147315979, -1.3557417392730713, -1.4491773843765259, -1.0480785369873047, -1.4195300340652466, -1.7164088487625122, -1.8669883012771606, -0.7679045796394348, -0.7105376720428467, -0.4436336159706116, -0.6985540390014648, -1.712732195854187, -0.7651858925819397, -0.529129683971405, -0.7431706190109253, -0.6604653596878052, -0.8936309814453125, -0.9166459441184998, -1.8713703155517578, -0.7871448397636414, -1.0384031534194946, -0.7647017240524292, -0.8017747402191162, -0.8202415108680725, -1.2747255563735962, -1.1830418109893799, -1.047497034072876, -0.5839248299598694, -0.18927912414073944, -0.626593828201294, -0.5590077042579651, -1.4091503620147705, -1.0840988159179688, -0.5987309813499451, -0.5870746970176697, -0.7397589087486267, -0.7637619972229004, -0.6657165884971619, -1.0655460357666016, -0.7229342460632324, -0.984351396560669, -0.9288752675056458, -1.7575117349624634, -1.6154935359954834, -0.7463110089302063, -0.8106536865234375, -1.5808463096618652, -1.0689115524291992, -0.9641452431678772, -0.8853962421417236, -1.031386137008667, -0.2530772089958191, -0.33404213190078735, -0.38334357738494873, -0.7904523611068726, -1.639095425605774, -0.6453084945678711, -1.0528010129928589, -1.239745020866394, -0.33882689476013184, -0.9166962504386902, -0.9694231152534485, -0.4821336567401886, -0.988376796245575, -0.653016209602356, -0.6637536287307739, -1.0500404834747314, 0.2528540790081024, -0.11900294572114944, -0.5941319465637207, -0.6798868179321289, -0.6047032475471497, 0.024557538330554962, -0.8965693712234497, -0.836637556552887, -0.8449543118476868, -0.40109187364578247, -0.8078410625457764, -1.3149653673171997, -0.3775046169757843, -1.1393507719039917, -0.5393001437187195, -0.2125421017408371, -0.4041904807090759, -0.6319406628608704, -1.0446710586547852, -1.839605450630188, -0.5288205742835999, -0.9842904210090637, -0.9018332362174988, -0.6647988557815552, -1.903519630432129, -1.3736822605133057, -1.1418211460113525, -0.8978038430213928, -1.1271127462387085, -0.9563582539558411, -0.5457678437232971, -1.832819938659668, -0.6716980338096619, -0.9170102477073669], "epoch_fa_smiles": ["Cn1nnnc1CN1CCN(c2nc(C(C)(C)C)ns2)CC1", "O=C(c1ccccc1)N1CCN(c2cnc(F)nn2)CC1", "O=[N+]([O-])c1ccc(-c2noc(-c3ccc(C(F)(F)F)nc3)n2)cc1", "CC(C)[NH+]1CCN(C(=O)Nc2cc(Br)ccc2F)C[C@@H]1C", "CCNC(=O)N1CCN(c2nc3c(s2)CCCCCCC3)CC1", "CC(C)Oc1ccc(CCNC2CCCCC2)cc1", "CC(C)OCCNC(=O)C(C)(C)CS(C)(=O)=O", "Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cc(C)n(C)c1C", "CN(C)CC(=O)Nc1nc(-c2ccccc2)nc(Cl)c1Cl", "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1nc(C(F)(F)F)ns1", "CN(C)c1nc2ccccc2nc1C(=O)Nc1ccccc1Cl", "CC(C)C1(Cn2c(S)nnc2-c2ccccc2)CCOCC1", "O=[N+]([O-])c1ccc(-c2nnc(-c3ccc(C(F)(F)F)nc3)o2)cc1", "FC(F)(F)c1ccc(-c2nnc(Cc3ccccn3)o2)cn1", "O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "Cn1ncc(C(=O)N2CCN(CCc3ccccc3Cl)CC2)n1", "CCN(C)C(O)=Nc1ccc(C(C)=O)cc1OC(C)C", "CC(C)(C)c1nnc2sc(Nc3ccc4c(c3)CCC4)nn2c1=O", "CC(C)NC(c1cc(Cl)ccc1Cl)c1nnc2n1CCCC2", "CC(C)c1nnc(N2CCC[C@H]2C)n1Cc1ccccc1Cl", "CN(C)c1cc(NC(=O)c2cnc(Cl)c(Cl)n2)ccc1Cl", "CC(C)N1C[C@H](C(=O)Nc2cc(Cl)ccc2Cl)CC1=O", "O=C(Nc1cnc(Cl)nc1Cl)N1CCC[C@@H](C(F)(F)F)C1", "CC(C)CS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1", "CCNS(=O)(=O)c1ccc(N)c(NC(C)(C)C)c1", "Cn1nc(NC(=O)OC(C)(C)C)nc1CN", "O=C(COc1ccccc1)N1CCN(c2ccc(Cl)nn2)CC1", "CC1CCC(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)CC1", "CNc1ccc(Br)nc1C", "CCN1CC[NH+](C)C[C@H]1C", "CCc1nc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)no1", "CC(C)N1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1", "Cc1nn(C)c(Cl)c1NC(c1ccccc1Cl)N(C)C", "CN(C)C1(C(=O)Nc2nc(N)c3ccccc3n2)CCCCC1", "CCC(O)=NCc1ccc(Cl)cn1", "CCN(Cc1cc(-c2nn[n-]n2)ccc1Cl)C(C)C", "Cc1nnc(-c2ccc(C(=O)N3CCCC(C4CCCCC4)C3)cc2)s1", "CC(C)(C)c1nc(Cl)nnc1NC(=O)Cc1cccnc1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "CCn1c(CN2CCN(c3ccccc3)CC2)nc2ccccc21", "C[C@H]1CCCC2(CC[NH2+]CC2)C1", "Cn1c(NC(=O)[C@H](c2ccccc2)C(C)(C)C)nc2ccccc21", "Cc1ncsc1S(=O)(=O)N1CCN(CC(=O)c2ccccc2)CC1", "FC(F)(F)c1nnc(N2CCN(Cc3ccccc3)CC2)s1", "CC1(C)CC2(CCN(C(=O)c3ccc(C(F)(F)F)cn3)C2)C1", "COc1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)nc1", "CCNc1ccc(CN2CCC(N3CCC(C)C3)CC2)cc1", "CC(C)C1([NH+]2CCOCC2)CCN(C(=O)c2ccccn2)CC1", "CCNc1nnccc1CN1CCNC(C(C)C)C1", "CC(C)n1ccc(C(=O)Nc2nc3cccc(Cl)c3s2)n1", "CC(C)(C)c1ccc(N=C(O)CNc2cc(Cl)c(Cl)cc2Cl)cn1", "Cc1sc(NC(=O)c2cnn(C)n2)nc1C(C)(C)C", "Cc1sc(NC(=O)c2nnn(C)n2)nc1C(C)(C)C", "C[C@@H](C(=O)NC[C@H]1CC=CCC1)c1ccccc1Cl", "C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1cccc(Cl)c1", "FC(F)(F)c1cc(NCc2ccc(Cl)nn2)ccc1Cl", "CC(C)N1CCN(C(=O)c2ccc(C(F)(F)F)nn2)CC1", "O=C(Nc1nnc(C(F)(F)F)o1)c1cccc2ncsc12", "FC(F)(F)c1ccc(Nc2nnc(-c3ccccn3)s2)nc1", "O=C(Cc1cc(O)nc2ccccc12)N1CCN(C2CCCCC2)CC1", "COc1ccc(CC(=O)N2CCN(C3CCCCC3)CC2)nn1", "CC(C)(C(=O)NCc1c(Cl)cncc1Cl)[NH+]1CCCCC1", "Cc1cc(Cl)ccc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1", "Clc1ccc(CN2CCN(CC3CCCCC3)CC2)cc1Cl", "O=C(C1CCCCC1)N1CCNCC1", "C[NH+]1C[C@@H](O)C[C@@H]1c1ccccc1Cl", "CC(C)N(C(=O)Cc1ccc(Cl)nn1)c1ccccc1N", "C[C@H](OC(C)(C)C)C(=O)Nc1cc(Cl)c(Cl)cc1Cl", "C[C@@H](OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCC2", "O=C(COc1ccccc1)N1CCN(c2ncc(Cl)cn2)CC1", "O=C(c1ccc(Cl)nn1)N1CCN(CCc2ccccc2)CC1", "FC(F)(F)c1ccc(Cc2nnc(-c3ccccn3)o2)cn1", "FC(F)(F)c1ccc(C2CCN(Cc3cncnc3)C2)nc1", "CC(C)NC(c1cc(Cl)ccc1Cl)c1nnc2n1CCCC2", "CC(C)N(C(=O)c1ccc(Cl)nn1)c1cc(Cl)ccc1Cl", "CC(C)NC(c1nc2ccccc2s1)c1cc(Cl)ccc1Cl", "CC(C)N1CC(C(=O)Nc2cc(Cl)ccc2Cl)CC1=O", "O=CN1CCN(c2ccccc2Cl)CC1", "CC(C)c1noc(C(=O)N2CCN(c3ccccc3Cl)CC2)n1", "CC[NH+](CC(=O)Nc1cc(Cl)ccc1Cl)C(C)C", "C[C@H](Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl", "Cc1noc2ccc(-c3nnc(-c4ccc(C(F)(F)F)cn4)o3)cc12", "FC(F)(F)c1ccc(-c2noc(CC3CCCCC3)n2)cc1", "O=C(c1ccc(C(F)(F)F)cc1)N1CCN(C2CC2)CC1", "O=C(Nc1ccc(C(F)(F)F)cc1)c1ncc(Cl)nc1Cl", "C[C@@H](C(=O)N[C@@H]1CCN(c2cccc(Br)c2)C1)C1CCC1", "CC(C)(C)c1nc(OCc2cccnc2)nc(Cl)c1Br", "Cc1ccc(N2CCN(CC(=O)N3CCc4ccc(F)cc43)CC2)cc1", "O=S(=O)(c1ccc([O-])cc1)N1CCN(CCc2cccc(Cl)c2)CC1", "FC(F)(F)c1ccc(N2CCN(c3nc(Cl)c(Cl)c(Cl)n3)CC2)nc1", "FC(F)(F)c1ccc(-n2c(S)nnc2-c2nc3ccccc3s2)cc1", "Cc1cc(C(=O)Nc2ccc(C(F)(F)F)nc2)c(C)nn1", "Cc1cc(Cl)nc(CNc2ccc(C(F)(F)F)cn2)n1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(C(F)(F)F)nc1", "Fc1cc2[nH]c(C(F)(F)F)nc2cc1-c1nnc(-c2ccccc2)s1", "FC(F)(F)c1ccc(-c2noc(CC3CCOCC3)n2)nc1", "CS(=O)(=O)[C@@H]1CCCN(C(=O)c2cccc(C(F)(F)F)n2)C1", "FC(F)(F)c1ccc(-c2nnn(Cc3ccccc3)n2)nc1", "C[NH+]1CC[C@@H](C2CCN(C(=O)c3cnc(C(F)(F)F)nc3)CC2)C1", "CCC(C)N=C(O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1", "N#Cc1ccc(C(F)(F)F)cc1Cl", "CN(C)c1ccc(Cl)c(NC(=O)c2ccc(Cl)c(Cl)n2)c1", "CCNC(c1cccs1)c1cc(C(C)C)ccc1F", "Nc1nc(Cl)ccc1C(=O)Nc1cccc(C(F)(F)F)n1", "FC(F)(F)c1ccc(-c2nnc(-c3nnc4ccc(Cl)cn34)o2)cc1", "O=C(Nc1cc(Cl)cnc1Cl)c1cncc(C(F)(F)F)n1", "O=C(c1cncnc1C(F)(F)F)N1CCC[C@H](C2CC2)C1", "CCC(=O)N1CCN(Cc2ccc(C(F)(F)F)nc2)CC1", "FC(F)(F)c1nncs1", "CC(C)N(C(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1Cl", "Cc1ccc(N(C(=O)Cc2ccccc2F)C(C)C)nn1", "C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cncc(Cl)c1", "Cc1ccnc(SC(C)C(=O)Nc2ccc(Cl)cc2Cl)n1", "CNCc1ccccc1Cl", "C[C@H](Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1Cl", "Nc1ccc(C(=O)N2CC[NH+](CCC3CCCCC3)CC2)nc1", "O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1", "COc1cc(C(=O)O)ccc1N=C(O)C(C)SC(C)C", "C[C@H]1CC[C@H](C)[NH+]([C@@H](C)C(=O)NCc2cccc(Cl)c2)C1", "O=C(Nc1ccc(C(F)(F)F)nn1)c1ccc(Br)cc1F", "CN1CCN(c2ccccn2)CC1", "FC(F)(F)c1ncc(Nc2ccc(-c3nn[n-]n3)cc2)cn1", "FC(F)(F)c1ccc(-c2nnc(Cc3ccnnc3)o2)cc1"], "t_gen": 41.616, "t_surrogate": 0.0, "t_oracle": 41.616, "t_ddpp": 4.867, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1050, "cumulative_ddpp_steps": 2100, "wall_sec": 1962.26, "elapsed_sec": 46.482}
{"epoch": 42, "f_star": 0.34435194730758667, "n_oracle_calls": 5332, "epoch_fa_scores": [-1.415150761604309, -0.6640984416007996, -1.0922716856002808, -1.7960103750228882, -0.5203766822814941, -0.7781527042388916, -0.8988596200942993, -1.165622591972351, -0.6251222491264343, -0.9653466939926147, -1.6824616193771362, -0.996484637260437, -1.0039938688278198, -0.4722660779953003, -1.0289446115493774, -0.08884314447641373, -1.2411500215530396, -0.44787776470184326, -0.7016748785972595, -0.8344720602035522, -0.9007450342178345, -0.3951133191585541, -1.1234910488128662, -1.0064784288406372, -0.7418091893196106, -0.8754560947418213, -0.9825052618980408, -0.6013519763946533, -0.4397304356098175, -0.5371231436729431, -0.6227814555168152, -0.9335145354270935, -0.4687723219394684, -0.8205949664115906, -2.0478339195251465, -0.7369733452796936, -1.1430729627609253, -0.4669210612773895, -0.6642447113990784, -5.0, -0.9858382344245911, -1.1725136041641235, -0.8285042643547058, -0.873376727104187, -0.4081207513809204, -0.7527164816856384, -1.0702521800994873, -0.8840168118476868, -0.770857572555542, -0.5480738282203674, -0.8928999900817871, -0.8362429141998291, -0.9102820754051208, -0.9690191745758057, -0.8433720469474792, -0.3468778729438782, -0.4365156590938568, -1.2808411121368408, -0.7593482732772827, -1.162626028060913, -0.6747683882713318, -1.151328444480896, -0.6227903366088867, -0.8894570469856262, -1.0284714698791504, -1.2387940883636475, -0.5466788411140442, -0.35756686329841614, -0.688531756401062, -0.5707771182060242, -0.4132535755634308, -1.0920273065567017, -0.5608094334602356, -0.3967207372188568, -0.5340099930763245, -0.5404449105262756, -0.7247520685195923, -0.7271323800086975, -0.4876331388950348, -1.866111159324646, -0.725120484828949, -1.331507921218872, -0.2522949278354645, -0.6923829317092896, -0.757249653339386, -0.413821280002594, -1.2776979207992554, -0.6854264736175537, -0.6455718278884888, -0.8433722257614136, -0.20487423241138458, -0.3393467366695404, -0.4831089973449707, -0.5602734684944153, -0.9096493124961853, -0.8871977925300598, -1.27676522731781, -0.551612377166748, -0.9614955186843872, -1.258025050163269, -0.7429322004318237, -1.591939091682434, -0.33268633484840393, -1.013716220855713, -0.5818060040473938, -1.173905372619629, -0.4572179913520813, -0.6056020259857178, -0.38257965445518494, -0.7835094928741455, -0.8155130743980408, -0.7275232672691345, -0.6287437081336975, -1.8144563436508179, -1.0822333097457886, -0.41186630725860596, -1.5224440097808838, -1.2340630292892456, -0.8362342715263367, -1.336025595664978, -0.8091399073600769, -0.8063019514083862, -0.6648547649383545, -1.2686376571655273], "epoch_fa_smiles": ["O=C(NCc1cccc(F)c1)N[C@H]1C[C@H]1C1CCOCC1", "Cc1cc(F)c(NC(=O)Cc2nc(-c3ccccc3)no2)cc1Cl", "Cn1cc(C(=O)NCc2ccc(-c3nn[n-]n3)cc2)cn1", "O=C1CCCN1c1ncccn1", "O=C(c1ccc(Cl)nn1)N1CCC(c2nnc(-c3ccccc3)o2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C1CCCC(C2CCOCC2)C1", "Cc1nnc(NC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "CCNc1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1", "Cc1cnc(C[NH+]2CC[C@@H]3CC[NH+](Cc4ccc(Cl)cc4)C[C@H]3C2)s1", "CCc1ccc(CSc2nnc(-c3ccc(Cl)cc3)o2)cc1", "c1cncc(CN2CCN(CC3CC3)CC2)c1", "CC(=O)N1CCCC[C@@H]1NC(=O)Nc1ncc(Cl)cn1", "C[C@@H]1CN(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)C[C@H](C)O1", "Cc1nc(C2CCN(C(=O)c3ccc(N4CCCCC4)nc3)CC2)n[nH]1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)nn1)NC1CCC1", "Cn1nnnc1NC(=O)c1nc2ccccc2nc1-c1ccc(Cl)cc1", "COc1ccc(CN2CCN(C(=O)c3cnccn3)CC2)cc1", "Cc1nnc(-c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2)s1", "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccc(Cl)cc3)C2)cc1F", "CC(C)c1ccc(C(=O)Nc2nc(C3CCC3)ns2)cc1", "Cc1nc(CNC(=O)c2ccc(-c3nn[n-]n3)cc2)cs1", "O=C(NC1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc(Cl)nc1", "C[C@@H]1CCN(c2nc3c(s2)CCCC3)C1", "C[C@@H]1CN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C[C@@H](C)O1", "Cc1nnc(CNC(=O)c2ccc(-c3nn[n-]n3)cc2)s1", "Cc1csc(CNC(=O)c2ccc(-c3nn[n-]n3)cc2)n1", "Cc1csc(CNC(=O)c2ccnn2-c2ccncc2)n1", "Cc1nc(N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)ncc1O", "C[C@@H]1CCC[C@@H](C(=O)N2CCN(c3ccc(-c4nn[n-]n4)cn3)CC2)C1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2cccc(Cl)c2)CC1", "CC1CCN(c2ccc(NC(=O)c3cnc(Cl)cn3)cc2)C1=O", "O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@H](C2CCCC2)C1", "O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCN(c2cnccn2)CC1", "O=C(Nc1ccc(F)cc1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O", "O=CNc1ccccc1", "C[C@@H]1CN(c2ccc(NC(=O)c3ncc(Cl)cn3)cc2)C[C@H](C)O1", "CC(=O)N1CCC[C@H](NC(=O)Nc2ccc(Cl)nc2)C1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1)c1nnc2n1CCCCCC2", "O=C(c1ccn(-c2ccccn2)n1)N1CCN(c2cccc(Cl)c2)CC1", "O=C1c2cccc(c2)N2CCN1CC2", "C[C@@H]1CCN(C(=O)Nc2cccc(N3CC[NH+](C)CC3)c2)C[C@H]1C", "CCc1ccc([C@H]2C[C@H](NC(=O)c3cnn(C)c3)C2)cc1", "Cc1nnc(CNC(=O)c2nnc(-c3ccccc3)s2)s1", "C[C@@H]1CN(C(=O)N[C@@H]2CCCN(c3ccc(Cl)cc3)C2)C[C@H](C)O1", "Oc1c(Cl)cc(CSc2nc(-c3ccc(Cl)cc3)no2)cc1Cl", "CC(C)Cn1nnnc1CNc1ccc(-c2nn[n-]n2)cc1", "NC(=O)c1ccc(NC(=O)Nc2ccc(Cl)nn2)cc1", "O=C(NCc1nnc2n1CCCC2)Nc1ccc(Cl)cc1", "O=C(N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccc(F)c(F)c1", "Cc1nnnn1-c1ccc(NC(=O)c2ccc3c(c2)CCC3=O)cc1", "C[C@H]1Cc2cc(C(=O)Nc3ccc(-c4nn[n-]n4)cc3)ccc2O1", "Cc1nnc(CNC(=O)c2ccc(-c3nn[n-]n3)cc2)s1", "C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)cc3)cn2)C[C@H](C)O1", "NCCC[NH+]1CC[C@@H](NC(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "Cc1nnc(CNC(=O)c2ccc(-c3nn[n-]n3)cc2)s1", "O=C(NC1CCN(c2nnc3n2CCCCC3)CC1)c1ccc(Cl)cn1", "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(NC1C[NH+](Cc2ccc(Cl)cc2)C1)C1CCCCC1", "C[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccc(-c2nnnn2C)cc1", "COc1cccc(NC(=O)N2CCC[C@@H](c3ccncc3)C2)n1", "Cc1nnsc1C[NH+]1CC(NC(=O)c2ccc(Cl)nc2)C1", "Cn1cc(CNC(=O)c2ccc(-c3nn[n-]n3)cc2)cn1", "CC1CC[NH+]([C@@H]2CCCN(C(=O)c3ccc(-c4nn[n-]n4)cc3)C2)CC1", "C[C@H]1Cc2cc(C(=O)Nc3ccc(-c4nn[n-]n4)cc3)ccc2O1", "Cc1ncc(NC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "Cn1cc(NC(=O)Nc2ccc(-c3nn[n-]n3)cc2)cn1", "Cc1nnc(N2CCN(c3ccc(C(=O)N4CCCCC4)cc3)CC2)s1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1cc2n(n1)CCCC2", "C[C@@H]1Cc2nc(C(=O)Nc3ccc(-c4nn[n-]n4)cc3)ccc2O1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccc(F)c(Cl)c1", "Cc1nc(C)c(-c2ccc(NC(=O)c3cnn(C)c3)cc2)nc1C", "O=C(NC1C[NH+](CC2CCCCC2)C1)c1ccc(Cl)cn1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1", "Cc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C)cc1Cl", "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cn1)N1CCN(c2nnc(-c3ccccc3)s2)CC1", "Cc1cc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc(C)n1", "Cc1cc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)ccc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2c([nH]c1=O)CCCC2", "O=CNCc1ccc(Cl)cc1", "Cc1nnc(-c2ccc(NC(=O)c3ccc4c(c3)CCC4)cc2)s1", "CNC(=O)c1scnc1-c1ccc(Cl)cc1", "Cc1nc2c(cc1C(=O)Nc1ccc(-c3nn[n-]n3)cc1)CCCCC2", "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)c(F)c1", "Cc1noc(-c2ccc(C(=O)N3CCN(C4CCCCC4)CC3)cc2)n1", "O=C(c1ccc(-c2nn[n-]n2)cn1)N1CCC[C@H](c2cccc(Cl)c2)C1", "COc1ccc(N2CCC(C(=O)NC3CCCCC3)CC2)cc1", "O=C(Nc1cccc(N2CCOCC2)c1)c1cc(Cl)c(O)c(Cl)c1", "Cc1nnc(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)s1", "Cc1nnc(CNC(=O)c2ccc(-c3nn[n-]n3)cc2)s1", "Cc1c(NC(=O)c2ccc(Cl)c(F)c2)nnn1-c1ccc(Cl)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(-c3nn[n-]n3)nn2)CC1", "Cc1nc(NC(=O)c2cccc(F)c2)nc(N2CCC[C@@H](C)C2)n1", "Cc1nnc(N2CCN(C(=O)c3ccc(-c4ccncn4)cc3)CC2)s1", "CC1CN(c2ccc(C(=O)Nc3ccc(Cl)cc3)cn2)CC(C)O1", "CC1CN(c2ccc(C(=O)Nc3ccc(Cl)nc3)cc2)CC(C)O1", "CCc1ccc(NC(=O)N2CCN(c3cnccn3)CC2)cc1", "O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCN(c2ccc(Cl)cn2)CC1", "CSc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)nn1", "O=C(NCC1C[NH+](c2ccc(Cl)cn2)C1)c1cccnc1", "C[C@H](NC(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1)c1nncn1C", "O=C(NCC1CCOCC1)c1ccc(Cl)nc1", "Cc1c(C(=O)Nc2ccc(Cl)c(F)c2)cnn1-c1cccc(Cl)c1", "Cc1ccc(CC(=O)N2CCN(C(=O)c3ccc(C)cn3)CC2)cc1", "O=C(Nc1ccc(Br)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nc(-c2ccc(NC(=O)N3CCC4(CCCC4)C3)cc2)no1", "C[C@@H]1CN(C(=O)Nc2ccc(Cl)nn2)CCN1c1ccc(Cl)cc1", "C[C@H](NC(=O)[C@H]1CCCc2ccccc2NC1=O)c1ccc(Cl)cc1", "O=C(Nc1cc(Cl)c(Cl)cn1)N1CCC(c2cccc(Cl)c2)CC1", "O=C1CCCc2cc(C(=O)NCc3ccc(Cl)nc3)ccc2N1", "C[C@@H]1CN(C(=O)NC2CCN(c3ccc(Cl)cn3)CC2)C[C@H](C)O1", "O=C(NC1CCC(C2CC2)C1)c1cccc(-c2ccc(Cl)cc2)n1", "Cc1nc(C2CC[NH+](Cc3nc(-c4ccc(Br)cc4)no3)CC2)no1", "C[NH+]1CCCC[C@@H]1CNC(N)=O", "Cc1nnc(NC(=O)N[C@@H]2CCN(c3ccccc3)C2)s1", "Cc1nnc(C[NH+]2CCN(c3nnc(-c4ccc(Cl)cc4)o3)CC2)s1", "O=C(N[C@H]1CC[NH+](Cc2ccc(Cl)cc2)C1)[C@H]1CCOC1", "CC(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2)nn1", "Cc1nnc(CNC(=O)c2ccc(-c3nn[n-]n3)cc2)s1", "CC1(C)CC[C@]2(CCN(C(=O)NCc3ccc(Cl)nc3)C2)O1", "COC(=O)N1CCN(Cc2ccc(-c3nn[n-]n3)cc2Cl)CC1", "O=C(N[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1cccc(Cl)c1", "O=C(Nc1ccc(F)c(F)c1)N1CCN(c2cccc(Cl)c2)CC1", "CNc1cc(C(=O)Nc2cccc(N3CCOCC3)c2)ccn1"], "t_gen": 46.675, "t_surrogate": 0.0, "t_oracle": 46.675, "t_ddpp": 5.643, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1075, "cumulative_ddpp_steps": 2150, "wall_sec": 2014.579, "elapsed_sec": 52.318}
{"epoch": 43, "f_star": 0.34435194730758667, "n_oracle_calls": 5456, "epoch_fa_scores": [-0.7473974823951721, -0.8992756605148315, -1.0068720579147339, -0.548729419708252, -0.8209173083305359, -0.5037685036659241, -1.5089927911758423, -1.0048731565475464, -0.7633901238441467, -0.817263662815094, -0.7045254707336426, -0.765516459941864, -0.472657173871994, -0.607669472694397, -0.7458541989326477, -0.8732502460479736, -0.8567215204238892, -0.9447500109672546, -1.170689582824707, -0.7231431007385254, -0.5823552012443542, -0.5971958041191101, -0.7004634737968445, -0.8411407470703125, -0.9814169406890869, -0.7284747362136841, -0.9851223230361938, -0.7345917820930481, -0.8612663745880127, -0.6016082763671875, -0.6203488111495972, -1.120599627494812, -1.2758142948150635, -0.41529080271720886, -0.7481533288955688, -1.9098823070526123, -0.7078179121017456, -0.982756495475769, -0.5484955906867981, -0.9440520405769348, -0.39877942204475403, -0.9123948216438293, -0.9178736209869385, -0.7855961322784424, -0.8306881189346313, -0.8774131536483765, -0.8889618515968323, -0.6893664002418518, -0.9856860041618347, -0.797477126121521, -0.6196022033691406, -1.5904515981674194, -1.5481064319610596, -0.6319185495376587, -0.880889892578125, -1.0090290307998657, -0.840326189994812, -1.0174022912979126, -0.4722975492477417, -0.9946690797805786, -0.8471590876579285, -0.37347087264060974, -1.0357646942138672, -0.5523585081100464, -1.1239508390426636, -0.8932294845581055, -1.6703892946243286, -0.601123571395874, -0.20478084683418274, -0.8726996779441833, -0.4647633731365204, -0.9491216540336609, -0.27873003482818604, -0.5502559542655945, -0.24237287044525146, -0.6773561239242554, -0.8220658302307129, -0.7354860305786133, -0.7452377676963806, -0.439742773771286, -0.6232897639274597, -0.5884289145469666, -0.7947795391082764, -1.1811420917510986, -0.6301453113555908, -0.7854787111282349, -1.2465801239013672, -0.7863392233848572, -0.9453126788139343, -0.7512774467468262, -0.7866283059120178, -0.9228176474571228, -1.2890825271606445, -0.6363660097122192, -1.0069973468780518, -0.47518837451934814, -0.9464884400367737, -0.9861432313919067, -0.7005966901779175, -0.6224768161773682, -0.7510446310043335, -0.2359655648469925, -0.26293906569480896, -0.2947576642036438, -0.7230545878410339, -0.3530270755290985, -0.9234954118728638, -0.19027620553970337, -1.0990291833877563, -1.0034397840499878, -1.5624001026153564, -0.7404587864875793, -0.28908655047416687, -0.2944897711277008, -1.091046929359436, -0.3553946018218994, -0.37060996890068054, -0.6160721182823181, -0.34487593173980713, -0.2890763580799103, -0.5203931927680969, -0.19245514273643494, -0.7022096514701843, -0.5687206983566284], "epoch_fa_smiles": ["O=C(c1ncccc1Br)N1CCN(Cc2cccc(Cl)c2)CC1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nc3)CC2)nc1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "c1cc(-c2nn[n-]n2)ncc1CNc1nc2c(s1)CCCC2", "O=C(CCOc1cccc(Cl)c1)N[C@@H]1CC12CCCCC2", "C[C@H]1CCCN(C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)C1", "Cc1cc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)nn1C", "O=C(c1ccncc1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "Cn1cc([C@H]2CCCN2C(=O)Nc2ccc(Cl)nn2)cn1", "Cc1nnc(NC(=O)[C@@H]2CCCN(c3nnc(C)s3)C2)s1", "Cc1nnc(N2CCC[C@@H]2NC(=O)c2ccc(Cl)cn2)s1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(c1cncc(Cl)c1)N1CCCC[C@H]1[C@H](O)c1ccccn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2s1", "CN1CCN(c2ccc(OCc3ncc(Cl)cn3)cc2)CC1", "C[C@@H]1CN(Cc2ccncc2)CCN1Cc1ccc(Cl)cc1", "CC(=O)NCC1CCN(c2nc3ccc(Cl)cc3s2)CC1", "Cc1cc(NC(=O)c2ccc(Cl)nn2)cnc1N1CCCCC1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "Cc1cccnc1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)nn1", "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nn1", "C[C@@H]1CCCCC[C@@H]1[NH2+]Cc1nc(-c2cccc(Cl)c2)no1", "Cc1csc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)n1", "CC(=O)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "Cn1ncc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "Nc1ccc(C(=O)NCc2nc3ccc(Cl)cc3s2)cn1", "O=C([C@H]1CC=CCC1)N1CCN(Cc2ccc(Cl)cn2)CC1", "C[C@H]1C[NH+]([C@@H](C)C(=O)NCCc2ccc(Cl)cc2)CCO1", "Cn1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(Cl)nn1", "CC(=O)N1CCCC1c1nnc(Cc2ccc(Cl)cc2)s1", "O=C1NC[C@H]2CCCN1C2", "Cc1nnc(N2CCC[C@H]2NC(=O)c2ccc(Cl)cc2)s1", "Cc1nnc(NC(=O)Cc2cnn(-c3cccnc3)c2)s1", "O=C(Nc1cc(F)c(F)c(F)c1)Nc1nnc(Cl)s1", "O=C(Nc1cnn(-c2ccccc2)c1)c1nc2ncccc2[nH]1", "O=C(NC1CCN(c2nc(Cl)ncc2Cl)CC1)N1CCCCC1", "CC[NH+]1CCN(C(=O)[C@H]2CCCN(c3ccc(Cl)cc3)C2)CC1", "Cc1ccnc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)n1", "Cc1nc(N2CCC(OCc3ccc(Cl)cc3)CC2)c(C)s1", "Clc1ccc(CNc2ncnc(-c3ccc(Cl)cc3)n2)cc1", "Clc1ccc(-c2nc(CN3CCN(C4CC4)CC3)no2)cc1", "Cc1ccc(NC(=O)c2cncc(N3CCCCCC3)n2)nn1", "O=C(Nc1ncccn1)[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "Cc1cccnc1C[NH+]1CCN(C(=O)c2ccc(Cl)nc2)CC1", "Cc1nsc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cn2)n1", "CCCCNC(=O)Nc1ccc(N2CCOCC2)nc1", "O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1=CCCCO1", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(c2ncccn2)C1", "Cn1cc(C(=O)Nc2ncn(-c3ccc(Cl)cc3)n2)cn1", "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1csc(N2CCC(NC(=O)c3cnn(C)c3)CC2)n1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)nn1)c1nccnc1Cl", "Clc1ccc(N2CCC(CNc3ccc(Cl)cn3)CC2)cc1", "COc1ccc([C@H](O)CNc2nc3ccc(Cl)cc3s2)cc1", "Cc1nnc2n1C[C@H](c1nc(-c3ccc(-c4ccccc4)cc3)no1)CC2", "c1cnc(-c2ccc(-c3nc(CN4CCOCC4)no3)cc2)nc1", "Cc1nnc(-c2ccc(NC(=O)c3csc(Br)n3)cc2)s1", "Cc1cnc(NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)nc1", "SCc1ccc(Cl)cc1Cl", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Clc1ccc(-c2noc(-c3nc(-c4ccc(Cl)c(Cl)c4)no3)n2)cc1", "Clc1ccc(C2CCCN(Cc3nc(C4CC4)no3)C2)cc1", "Cc1nnc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)s1", "Clc1ccc(C[NH+]2CCC(Nc3ncc(Cl)cn3)CC2)cc1", "Cc1[nH]nc(-c2ccc(F)cc2)c1-c1nc(-c2ccc(Cl)cc2)no1", "Cc1ccc2nc(-c3ccc(-c4nc(-c5ccccn5)no4)cc3)[nH]c2c1", "Cn1ncc(-c2nc(-c3ccc(F)cc3)no2)c1-c1ccc(Cl)cn1", "Clc1ccc(CSc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "CC(O)=Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc1", "C[C@@H](Nc1ccc2cnn(-c3ncccn3)c2n1)c1ccccc1", "CCc1nsc(N2CCN(c3nnc(-c4ccccc4)s3)CC2)n1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)nc1", "Clc1ccc(-c2noc(COc3ncc(Cl)cc3Cl)n2)cc1", "CCOc1cc(Cl)c(F)cc1-c1noc(-c2ccccc2)n1", "O=C(N1CCN([C@@H]2CCCNC2)CC1)C1(c2ccccc2)CC1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Cn1ncc(C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)n1", "CC(C)(C)c1ccc(C[NH+]2CCN(C(=O)CF)CC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nnc2ccccn12", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)cn1", "Cc1nc(-c2ccc(NC(=O)c3cnc(C)s3)cc2)n[nH]1", "O=C(N[C@H]1C[C@@H]1C1CC1)c1cn[nH]c1-c1ccc(Cl)cc1", "CC(=O)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "CCc1noc(CNC(=O)c2ccc(Cl)cc2)n1", "Clc1ccc(-c2nc(COc3ccc(I)cc3Cl)no2)cc1", "c1ccc(Cc2noc(C3CCN(c4ncccn4)CC3)n2)cc1", "CC(C)c1nnc(Nc2ccc(-c3ccc(Cl)cc3)nn2)s1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)nn2)CC1", "Clc1ccc(COC2CCN(c3ccc(Cl)nn3)CC2)cc1", "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cn3)CC2)nn1", "Cn1nccc1NC1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "C[C@H]1CN(C(=O)Nc2ncccc2Cl)CCN1c1ccccn1", "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1Cl", "Cc1ccc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)C[C@@H]2C)nn1", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "C[C@@H]1CN(c2ccc(C(=O)N3CCc4ccccc4C3)cn2)C[C@H](C)O1", "Cc1cnc(C(=O)N2CCN(c3ccc(Cl)cc3)c3ccccc32)cn1", "COc1ccc(C(=O)N2CCN(c3ccccc3)[C@@H](C)C2)nn1", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cn1", "O=C(NCCc1ccc2c(c1)OCO2)c1ccc(Cl)nc1", "O=C(Nc1ccc(N2CCCC2)nc1)N1CC[NH+]2CCC[C@@H]2C1", "O=C1NCCN1c1ccc(Cl)cn1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccn1", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "CN1CCN(c2ccc(C(=O)N3CCC4(CCC4)C3)cc2)C1=O", "C[C@H]1CN(C(=O)c2ccc(S)c(Cl)c2)CCN1c1ccc(Cl)cc1", "O=C(Nc1nnc(Cl)s1)c1nnc(-c2ccc(Cl)cc2)s1", "Cc1nnc(NC(=O)c2csc(N3CCC[C@@H](C)C3)n2)s1", "Cc1nc(C(=O)N2CCN(c3ccc(Cl)cc3)C[C@H]2C)ccc1Cl", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)C[C@H]2C)cc1", "C[C@@H]1CN(c2ccc(Cl)cn2)CCN1C(=O)c1ccc(Cl)c(Cl)c1", "Cc1nnc([C@@H]2CCCC[C@H]2NC(=O)c2ccn(C)n2)s1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1"], "t_gen": 41.223, "t_surrogate": 0.0, "t_oracle": 41.223, "t_ddpp": 5.336, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1100, "cumulative_ddpp_steps": 2200, "wall_sec": 2061.139, "elapsed_sec": 46.559}
{"epoch": 44, "f_star": 0.34435194730758667, "n_oracle_calls": 5580, "epoch_fa_scores": [-1.0227413177490234, -0.6990707516670227, -0.5380268096923828, -0.7657572627067566, -1.6097520589828491, -0.5280694961547852, -1.054508090019226, -0.8786248564720154, -0.7843430638313293, -0.9432783722877502, -0.7394482493400574, -0.7815228700637817, -0.591133713722229, -0.6128972172737122, -1.1355624198913574, -0.6929424405097961, -0.774945855140686, -0.4671095907688141, -0.5769238471984863, -0.7772918343544006, -0.7442510724067688, -0.6741479635238647, -1.0395941734313965, -1.2790528535842896, -0.7692756056785583, -1.0807968378067017, -0.6456246972084045, -1.1109819412231445, -1.1233437061309814, -0.5097951889038086, -0.9226863384246826, -0.759280800819397, -1.4025071859359741, -0.978956937789917, -1.0240622758865356, -1.288205623626709, -0.39382022619247437, -0.6982442736625671, -1.0291879177093506, -0.5396599173545837, -0.8134932518005371, -0.9661604762077332, -0.8484950065612793, -0.9821008443832397, -0.8663594126701355, -0.8883443474769592, -0.8979702591896057, -1.2304086685180664, -0.4616520404815674, -0.7340046167373657, -0.7377079725265503, -1.06218683719635, -0.9588502049446106, -0.6441354751586914, -0.7451456189155579, -0.7447101473808289, -0.6384474635124207, -1.1135032176971436, -0.8209142684936523, -1.1988798379898071, -0.46118807792663574, -0.943894624710083, -0.7903028726577759, -1.0117335319519043, -0.9228842854499817, -0.7711228132247925, -0.7504572868347168, -1.361683964729309, -0.2454269528388977, -0.9347262978553772, -1.2436130046844482, -0.7769042253494263, -0.4538821578025818, -1.6222401857376099, -0.7850298881530762, -1.0362049341201782, -0.8781363368034363, -0.3997420072555542, -0.39802172780036926, -0.3638199269771576, -0.5298636555671692, -0.5803353190422058, -1.015833854675293, -0.5803653597831726, -0.6895884275436401, -0.5156870484352112, -0.7717236876487732, -0.8137902021408081, -0.6422674059867859, -0.6402100920677185, -0.708043098449707, -1.3861205577850342, -0.8607639670372009, -0.8999595642089844, -1.3755824565887451, -0.6113552451133728, -0.6289445757865906, -0.5265114307403564, -0.8785062432289124, -0.9872326254844666, -1.6345716714859009, -1.43495512008667, -0.5906482934951782, -0.9345344305038452, -1.0073590278625488, -1.0965248346328735, -1.5640146732330322, -0.9198678731918335, -0.39040905237197876, -0.5923250913619995, -1.228402018547058, -0.7188262939453125, -0.769368052482605, -0.8291997313499451, -1.1451549530029297, -1.0803691148757935, -0.6838105916976929, -0.7935022115707397, -1.010297179222107, -1.2299443483352661, -1.3915821313858032, -1.2817078828811646, -0.7701914310455322, -0.7520365715026855], "epoch_fa_smiles": ["Clc1ccc(CN2CC[NH+](Cc3ccnc(Cl)c3)CC2)cc1", "Cc1nsc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(Nc1ccc(N2CCOCC2)nn1)c1ncc(Br)cc1Cl", "C[C@H]1CCCN(C(=O)Nc2cccc(-c3nnnn3C)c2)CC1", "COc1ccc(CNC2CCCC2C(=O)O)cc1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)nc2)CC1", "O=C(NCC1CCCCC1)c1cnn2c1C1(CCCC1)C2", "NC(=O)c1ccc(NC(=O)c2ccc(Br)c(N)c2)cn1", "CC(C)C[NH+]1CCC[C@H](C(=O)N2CCC(c3nn[n-]n3)CC2)C1", "O=C(NCc1ccc2c(c1)CCCN2)c1ccc(Cl)nc1", "Cc1ccc(NC(=O)c2ccc(-c3ncnn3C)cc2)c(F)c1", "Cc1n[nH]c(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "Nn1c(SCc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nnc(N2CCC[C@H]2NC(=O)c2ccc(Cl)cn2)s1", "C[C@@H]1C[NH+](C)CC[C@@H]1NC(=O)c1ccc(N2CCOCC2)nc1", "O=C(c1ccncn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(N[C@@H]1CCCN(c2cnc(Cl)cn2)C1)c1ccc(Cl)cc1", "Cc1ccc2cc(C(=O)N3CCC(c4ccc(Cl)cc4)CC3)cnc2c1", "Cc1ncc(NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)nn1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(c2ncccc2Cl)C1", "Cc1nnc(C[C@@H]2CCCN2C(=O)c2ccc(Cl)nc2)s1", "CC(C)(Sc1ccc(Cl)cc1)C(=O)Nc1cccnc1O", "CN1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "O=C(Nc1ccc(N2CCCC2=O)nc1)c1ccc(Cl)nn1", "Cc1ncc(C(=O)NC2CC[NH+](CCC(C)(C)F)CC2)s1", "O=C(NCc1ccc(F)c(I)c1)c1ccc2nn[nH]c2c1", "Bc1ccc(CN2CCN(Cc3ccc(Cl)nc3)CC2)cc1", "NC(=O)CN1CCC[C@@H](NC(=O)c2ccc(Cl)nc2)C1", "O=C(NCc1ccc(Cl)c(Cl)n1)c1nc2ccccc2s1", "O=C(c1ccn(-c2ccccc2)n1)N1CCC[C@@H]1c1nc[n-]n1", "COc1ccc(C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)c(F)c1", "CC(C)(C)CC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCCO2)C1", "CC(Br)C(=O)N1CC[NH+](Cc2ccc(C(C)C)cc2)CC1", "O=C(Nc1ccccn1)C(=O)N1CCN(c2nn[n-]n2)CC1", "CCC(=O)NC1CCN(C(=O)c2cc3ccccc3o2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)c1cnc(N2CCCCC2)nc1", "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "CC(C)C(CN1CCCCC1)NC(=O)c1ccc(Cl)cn1", "Cc1ncc(Cl)c(NC(=O)c2ccc(N3CCCCC3)nc2)n1", "CCN1CCN(c2ccc(C(=O)N3CCC(C)CC3)nn2)CC1", "CO[C@H]1CCC[C@@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "O=C(NCc1ccc2c(c1)CCCC2)c1ccc(Cl)nn1", "Cc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)nn1", "Cc1ccc(NC(=O)N2CCC(c3ccncn3)CC2)c(N)c1", "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2cnccn2)CC1", "Clc1ccc(NCC2CCN(c3ccc(Cl)cn3)CC2)nc1", "[NH3+][C@H](c1ccccc1)[C@@H](F)C(=O)NCc1ccc(Cl)cc1", "O=C(Nc1ncc(Cl)cc1Cl)N1CCC[C@@H](c2ncccn2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ccccc2s1", "Cc1csc(NC(=O)c2ccn(-c3ccc(Cl)cn3)n2)n1", "O=C(Cc1cccnc1Cl)Nc1ccc(N2CC[NH2+]CC2)cc1", "Cn1ncc(C(=O)N2CCC[C@@H]2Cc2cccc(Cl)c2)n1", "O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCC[C@H]1c1nn[n-]n1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc(Cl)no1", "Cc1cccnc1C(=O)NC1CCN(c2ncc(Br)cn2)CC1", "CC(C)(C)NC(=O)c1ccc([C@@H](O)C(F)(F)F)cc1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "CC1(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)CCCC1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NC1CCCC1)N1CCN(c2nc3ccccc3s2)CC1", "C[NH+]1CC[C@@H](CNC(=O)c2cnc3ccc(Br)cc3n2)C1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cn1", "O=C(N[C@@H]1CCN(C2CCCCC2)C1=O)c1ccc(Cl)nc1", "O=C(NC1CCSCC1)c1ccc2nc(C3CCCC3)nn2c1", "O=C(N[C@H]1CCN(c2nnc3n2CCCC3)C1)C1CCCCC1", "C[C@@H](C(=O)NCC1CCCC1)C(=O)N1CC[NH+](C)CC1", "N#Cc1c(C(=O)N2CCCC[C@@H]2c2ccc(Cl)cc2)sc2c1CCC2", "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccn2)CC1", "CC1(C)C[NH+](CCNC(=O)c2ccc(Cl)nn2)CCCO1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)nn1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "COc1ccc(N2CC[NH+](C)C[C@H]2C)cc1", "Cc1ccc(-n2cc(C(=O)Nc3nnc(C)s3)nn2)cc1", "Cc1cc(Br)ccc1C(=O)N1CCC(C[NH+]2CCOCC2)CC1", "Clc1ccc(C[NH+]2CCN(Cc3ncc(Cl)cn3)CC2)cc1", "Cc1nc(C[NH2+][C@H]2CCCN(c3ncc(Cl)cc3Cl)C2)n[nH]1", "Cc1sc(-c2ccc(Cl)c(Cl)c2)nc1C[NH2+]C1CCCCC1", "O=C(NCc1nc2c(s1)CCCC2)c1ccc(Br)cc1Cl", "Cc1nnc(CSc2nc(C3CCC(C)(C)C3)ns2)s1", "Fc1ccc(CSc2nc(-c3ccc(Cl)cc3)ns2)c(F)c1", "Cc1cnc(CNC(=O)[C@@H](C)Cc2ccc(Br)cc2)cn1", "Clc1cccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)c1", "Cc1ccc(-c2nnc(NCc3ccc(Cl)nc3)n2C)cc1", "Cc1csc(CNc2nc(S)cnc2-c2cccc(Cl)c2)n1", "Clc1ccc(NCC2CCN(c3ncc(Cl)cn3)CC2)cc1", "Clc1cnc(N2CCC([NH2+]Cc3cccc(Cl)c3)CC2)nc1", "O=C(c1ccc(Cl)nc1Cl)N1CCC(C[NH+]2CCOCC2)CC1", "Cc1nnc(C[C@H]2CCN(C(=O)c3ccc(Cl)nc3)C2)s1", "Cc1cnc(CNC(=O)N2CCc3cc(Cl)ccc32)nc1", "CO[C@@H]1CCN(C(=O)NCc2cnc(Cl)cn2)C1", "Cc1nccnc1NC(=O)N1CCO[C@H](c2ccc(Cl)cc2)C1", "Clc1ccc(C[NH+]2CCC(Nc3ncccn3)CC2)cc1Cl", "O=C(N[C@H]1CC12CC[NH2+]CC2)c1ccc(N2CCOCC2)nc1", "Cc1cc(-c2nc(C(=O)Nc3ccc(Cl)nn3)cs2)cs1", "Cn1c(CNc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "Cc1ccc2[nH]nc(C(=O)NCc3ccc(Cl)cc3)c2c1", "Cc1cnc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)cn1", "CC[C@@H](C(=O)NC)c1ccc(Cl)cc1", "O=C(NCc1ccccn1)N1CCC[C@@H](C2CCOCC2)CC1", "Cc1nnc(C[C@H]2CCCN2C(=O)c2ccc(Cl)cn2)s1", "Cc1nc([C@H]2CCCCN2C(=O)N[C@H]2CCC2(C)C)no1", "Nc1cc(F)ccc1C(=O)N[C@@H]1CCO[C@H](C2CCCCC2)C1", "O=C(c1ccccc1Cl)N1CCC([NH+]2CCCCC2)CC1", "C[C@]1(C2CC2)C[C@H](NC(=O)CC2CCCCCC2)CCO1", "O=C(Nc1ncccc1Cl)C(=O)N1CCC(C(=O)[O-])CC1", "Cc1cc(C)nc(C(=O)NC(C)c2ccc(Cl)cc2Cl)n1", "Cc1ccc(C(=O)Nc2nnc(-c3csc(C)n3)s2)cn1", "NC(=O)N[C@H]1CCCN(C(=O)Cc2ccc(Br)cc2)C1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cn1", "O=C(NCc1ccc(Cl)c(Cl)c1)N1CC[NH+]2CCC[C@@H]2C1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)nn1", "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cn1", "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1nc(Cl)ccc1NC(=O)N1CCC[C@@H](c2ccccn2)C1", "Cc1nnc(C(=O)N[C@@H]2CCCN(C(=O)C(C)C)C2)s1", "CCCCn1ccc(C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)n1", "Cn1cc(C(=O)N2CCC[C@@H]2Cc2ccc(O)cc2)cn1", "O=C(N[C@H]1CC12CCC2)[C@H]1CCCN(c2ccccn2)C1", "CC(C)(O)CNC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "Cc1nnc(N2CCC[C@@H](NC(=O)c3cnn(C)c3)C2)s1", "C[C@@H]1CN(Cc2ccc(Cl)cc2)CCN1C(=O)c1ccnn1C"], "t_gen": 42.144, "t_surrogate": 0.0, "t_oracle": 42.144, "t_ddpp": 4.639, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1125, "cumulative_ddpp_steps": 2250, "wall_sec": 2107.922, "elapsed_sec": 46.783}
{"epoch": 45, "f_star": 0.34435194730758667, "n_oracle_calls": 5704, "epoch_fa_scores": [-0.026472730562090874, -0.7739981412887573, -0.815521240234375, -0.48152250051498413, -1.0607900619506836, -1.1004893779754639, -1.0903345346450806, -0.8330124020576477, -0.5497750043869019, -0.8490036129951477, -1.9049750566482544, -0.9076604247093201, -1.515541434288025, -0.818573534488678, -0.6025488376617432, -0.6756557822227478, -0.7496065497398376, -0.5653656721115112, -0.5504958033561707, -0.32566747069358826, -0.8515228629112244, -0.5490159392356873, -0.5213486552238464, -0.5803092122077942, -1.0825719833374023, -0.5981302261352539, -1.0328224897384644, -1.056347131729126, -0.6227350831031799, -0.5878777503967285, -0.5902114510536194, -0.9094775319099426, -0.38307279348373413, -0.7980515956878662, -0.6589953899383545, -0.9634388089179993, -0.6441118121147156, -1.2608972787857056, -0.7183437943458557, -0.6604009866714478, -5.0, -1.2637313604354858, -0.5746663212776184, -0.6315385699272156, -0.6264057159423828, -0.4677257239818573, -0.7382952570915222, -1.0250232219696045, -0.7924402952194214, -0.9734752178192139, -1.5390701293945312, -1.2165621519088745, -0.8084675669670105, -0.7387673854827881, -0.9385120868682861, -0.8320097327232361, -0.45080000162124634, -0.7469756603240967, -0.48307791352272034, -0.8147439360618591, -0.7408748269081116, -0.4890821874141693, -1.0880119800567627, -0.9923126101493835, -0.6191461086273193, -0.7743135690689087, -0.8399677276611328, -0.6188320517539978, -0.2957967519760132, -1.346273422241211, -1.1987085342407227, -1.372596263885498, -0.6548962593078613, -0.8686866760253906, -0.5130869746208191, -1.044847846031189, -0.8529040217399597, -0.41384202241897583, -0.6712807416915894, -0.7403796315193176, -0.6857262253761292, -0.4265364408493042, -1.2975226640701294, -0.5378375053405762, -0.7444679737091064, -0.6246213316917419, -0.6160503029823303, -0.6130749583244324, -0.5640192627906799, -0.5435060262680054, -0.5770174264907837, -0.8014395236968994, -0.8332316875457764, -0.8187679052352905, -1.082065224647522, -0.24452529847621918, -1.3730634450912476, -0.850695788860321, -0.6046763062477112, -0.8116280436515808, -1.0738767385482788, -1.0442496538162231, -0.33887979388237, -0.6506738066673279, -0.9481231570243835, -0.7894884943962097, -0.6808620691299438, -0.6765841245651245, -0.8764071464538574, -0.6904461979866028, -0.9119226932525635, -0.5991550087928772, -1.0034202337265015, -0.950242280960083, -1.1712573766708374, -0.6580851078033447, -0.5511765480041504, -0.42369911074638367, -0.6929126381874084, -0.734697163105011, -0.8670673966407776, -0.7707928419113159, -0.6833050847053528, -0.678372323513031], "epoch_fa_smiles": ["Clc1ccc(CSc2n[nH]c(-c3ccc(Cl)c(Cl)c3)n2)c(Cl)c1", "Fc1ccc(-c2nsc(N3CCN(Cc4ccccc4)CC3)n2)cc1", "Cc1ccc(C(=O)N2CCN(CCc3ccc(Cl)cc3)CC2)nn1", "O=C(c1ccc(Cl)nc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)[C@H](C)C2)cc1", "COc1ccc(CNc2ccc(-c3nncn3C)nn2)cc1", "C[NH+]1CCC2(CCN(C(=O)NCc3ccc(Cl)nc3)C2)CC1", "Cc1ccc(NC(=O)C[NH+]2CCN(c3ncccn3)CC2)c(Cl)c1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cn1nccc1-c1nnc(CNC(=O)c2ccccn2)s1", "c1ccc(C2CCOCC2)cc1", "Cn1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1", "OC(CSCc1ccncc1)CSc1ccc(F)cc1", "Cc1nnc(N2CCN(Cc3cccc(N4CCOCC4)c3)CC2)s1", "O=C1NCC[C@@H]1C(=O)N1CCC(Cc2ccc(Cl)c(Cl)c2)CC1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(Cl)c(F)c3)CC2)cn1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(Cl)cc3C)CC2)cn1", "Nc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)nc3)CC2)cc1Cl", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1cc(Br)ccc1SCc1nnc(-c2ccc(Cl)c(Cl)c2)o1", "Clc1ccccc1Cc1noc(C[NH+]2CCC[C@@H](c3ccccc3)C2)n1", "CC(C)(C)c1nnc(CN2CCN(c3ccc(Cl)cn3)CC2)s1", "O=C(c1ccc(Cl)cc1)N1CCC(Cc2ccc(Cl)cc2Cl)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3cc(Cl)ccc3Cl)CC2)cn1", "C1CCC(Cc2noc(C[NH+]3CCC(C4CCCCC4)CC3)n2)CC1", "C[NH+]1CCN(C(=O)[C@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)CC1", "O=C(Cc1ccc(Cl)cc1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "COc1cccc(CNc2ccc(Br)c(S(N)(=O)=O)c2)n1", "CN(C)c1cccc(N2CCN(C(=O)c3ccc(Br)nc3)CC2)n1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccc(F)cc2)CC1", "Cc1ncsc1C(=O)N1CCC([NH+]2CCN(c3ccccn3)CC2)CC1", "CCn1nc(C)cc1C(=O)NCc1ccc(Br)cn1", "Cc1ccc(F)c(C(=O)N2CC[NH+](Cc3nc(C)sc3C)CC2)c1", "O=C(COc1ccccc1Cl)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1csc(CN2CCN(C(=O)c3cc4ccccc4s3)CC2)n1", "Cc1cc(Cl)ccc1CNC(=O)c1ccc2c(c1)C[C@H](C)O2", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=S1(=O)CCC(Cc2nc(Cc3ccc(Cl)cc3)no2)C1", "Cc1cncc(C[NH+]2CCN(C(=O)c3ccc(F)cc3Cl)CC2)c1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "c1cc2cc(c1)-c1nnc(o1)CN2", "Cn1ncnc1NC(=O)[C@H]1CCC[NH+]1Cc1ccccc1", "CC(C)(C)c1nnc(C[NH+]2CCN(c3ccc(Cl)cn3)CC2)s1", "Cc1csc(CNC(=O)[C@H]2CCc3ccc(Cl)cc3CC2)n1", "CC(c1ccc(F)cc1)N1CCN(C(=O)c2ccc(Cl)nc2)CC1", "CN(C)c1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)nn1", "NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1", "O=C(c1ccc(N2CCOCC2)cc1)N1CCN(c2ccccn2)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1F", "O=C(C1CC[NH+](Cc2nn[n-]n2)CC1)N1CCC2(CCCC2)CC1", "O=C(NC1C[NH+](CCc2ccccn2)C1)C1CCCCC1", "CCC1CCN(C(=O)Nc2ccc3c(c2)OC(C)(C)C3)CC1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(C)nc3C)CC2)cc1", "Cc1ccc(C(=O)N2CC[NH+](C[C@@H]3CCC[C@@H](C)C3)CC2)c(C)n1", "O=C(COc1cccc(Cl)c1)Nc1cc(Cl)c2c(c1)CCC2", "O=C(Cc1ccc(F)cn1)N1CCC(Cc2ccccc2Cl)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccc(Cl)nc2)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)c(C)n1", "O=C(c1cncc(Cl)c1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(C)nc3C)CC2)cc1", "Cc1ccc(N2CC[C@@H]([NH2+]Cc3ccc(Br)cc3C)CC2=O)cc1", "Cc1cc(Cl)ccc1-c1noc(CNc2ccc(F)c(Cl)c2)n1", "O=C([C@H]1CCCOC1)N1CC[C@H](Cc2ccc3c(c2)CCCC3)C1", "O=C(c1ccc(Cl)nc1)N1CC[NH+](C[C@@H]2CC23CCOCC3)CC1", "Cc1ccc(CN2CCN(C(=O)c3ccc(Cl)nc3Cl)CC2)cc1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)cc2F)CC1", "Cc1nnc(NC(=O)NCc2ccc(Br)cc2C)s1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3C)CC2)nn1", "Cc1nnc(-c2nsc(SCc3ccc4c(c3)CCCC4)n2)s1", "C[C@@H]1CCN(C(=O)C(=O)N2CCCC[C@@H]2Cc2ccccc2)C1", "Ic1ccc(CNCC2(c3nn[n-]n3)CCCC2)cc1", "CC(=O)N1CCCC(CNC(=O)c2cccc(Cl)c2)C1", "CN(C)c1ncccc1C(=O)N1CCN(c2ccc(Br)cc2)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)c3cnc(C)s3)CC2)cc1", "CC(C)c1nc(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)no1", "O=S1(=O)CC[C@@H](Cc2nnnn2Cc2ccc(Cl)cc2)C1", "Clc1ccc(-c2noc(C3CC[NH+](Cc4cccnc4)CC3)n2)cc1", "Cc1cc(Cl)ccc1CNc1ncc(-c2nc(C)n(C)n2)cn1", "Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(C)n1", "O=C(c1ccc(-c2cccnn2)cc1)N1CCN(c2ncccn2)CC1", "Cc1cc(Cl)ccc1Cn1ccc(-c2nc(-c3ccccc3)no2)n1", "Cc1cc(Cl)ccc1Cc1nnc(S)n1Cc1ccc(Cl)cc1", "CC1CCN(C(=O)c2cccc3c2CCC3)CC1", "Cc1cc(C)nc(N[C@H]2CC[NH+](Cc3ccc(Cl)cc3C)C2)n1", "Clc1ccc(N2CCN(Cc3nc(-c4cccnc4)no3)CC2)nc1", "Brc1ccc(Cc2nc(-c3ccc(C4CCCCC4)nn3)no2)cc1", "O=C(c1ccc(F)cc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "CC(C)(C)c1ccc2c(c1)[NH+](Cc1nc(C(=O)[O-])ns1)CC2", "CC(C)C(C)(C)C(=O)NCc1nc(-c2ccccc2Cl)ns1", "CC(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(Cl)cn2)CC1", "O=C(c1ccc(Cl)nc1)N1CCN(CCc2ccc(Cl)cc2)CC1", "O=C(c1ccc(N2CCSCC2)cc1)N1CCN(c2ccccn2)CC1", "Cc1cccc(C(=O)N2CCN(c3ccc(C(C)C)nc3)CC2)c1", "Clc1ccc(CN2CCC([NH2+]c3ccc4c(c3)OCO4)CC2)s1", "CC(C)[NH+]1CCN(Cc2nnc(-c3ccc(Cl)c(Cl)c3)s2)CC1", "O=C(c1ccccn1)N1CCC(C[NH+]2CCOC3(CCC3)C2)CC1", "Cc1ccc(C(=O)N2CCc3nccn3C2)c(Cl)c1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3C)CC2)nn1", "Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(C)c1", "Cc1cc(Cl)ccc1C[NH+]1CC[C@](O)(Cc2ccc(F)cc2)C1", "Cc1cc(Cl)ccc1CNC(=O)N1CCOCC2(CCSCC2)C1", "Cc1ncc(C(=O)N2CCN(Cc3nnc4n3CCCC4)CC2)s1", "Cc1ccc(C(=O)N2CCC[C@H](Cc3ccc(Cl)cc3Cl)C2)nc1", "Nc1ccccc1C1CCN(C(=O)COc2cccc(Cl)c2)CC1", "O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Cc1ccc(CN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cn1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(Br)cc3)CC2)c(Cl)c1", "O=C([C@H]1CCCN(c2ccccn2)C1)N1CCN(c2ncccn2)CC1", "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C([C@H]1CC[NH+](Cc2ccc(Cl)nc2)C1)N1Cc2ccccc2C1", "Cc1ccc(C(=O)N2CC[NH+](Cc3cncc(Cl)c3)CC2)c(Cl)c1", "C[NH+]1CCN(Cc2nnc(C[NH+]3CCC4(CCCC4)C3)s2)CC1", "[O-][S+]1CCN(Cc2nc(CN3CCCCC3)no2)c2ccccc21", "C[NH+]1CCC[C@@H](C(=O)N2CCC[C@H](C[NH+]3CC(C)(C)C3)C2)C1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3Cl)CC2)nc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3Cl)CC2)nn1", "Cn1nnnc1-c1ccc(N2CCN(C(=O)c3cccnc3)CC2)cc1", "O=C(c1ccc(-c2ccccn2)cn1)N1CCN(c2ncccn2)CC1", "O=C(C1CCN(c2ccccn2)CC1)N1CCN(c2ncccn2)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)s3)CC2)cc1", "CC1CC[NH+](C[C@H]2CCN(C(=O)c3ccc4nnsc4c3)C2)CC1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(Cl)nc3)CC2)c(Cl)c1"], "t_gen": 44.909, "t_surrogate": 0.0, "t_oracle": 44.909, "t_ddpp": 4.528, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1150, "cumulative_ddpp_steps": 2300, "wall_sec": 2157.361, "elapsed_sec": 49.438}
{"epoch": 46, "f_star": 0.34435194730758667, "n_oracle_calls": 5828, "epoch_fa_scores": [-0.2894786596298218, -1.056069016456604, -0.7144358158111572, -0.8067507147789001, -0.9926930665969849, -0.8219602108001709, -1.264837622642517, -0.8552646040916443, -0.8168877959251404, -0.8104770183563232, -0.7472869753837585, -0.8540002703666687, -1.0118087530136108, -1.3295174837112427, -1.0309016704559326, -0.8056920170783997, -0.7604458928108215, -0.6508965492248535, -1.58015775680542, -0.971397876739502, -1.0473161935806274, -1.1772266626358032, -1.0585860013961792, -0.16389161348342896, -0.8136793971061707, -0.85242760181427, -0.9619947075843811, -0.9357023239135742, -0.9015597105026245, -1.037481665611267, -0.9984049797058105, -0.9589306116104126, -0.7799844145774841, -0.7219189405441284, -0.8300929069519043, -1.0008208751678467, -0.8995328545570374, -1.3467154502868652, -0.9005342721939087, -1.1093446016311646, -0.7842174768447876, -0.814934492111206, -0.7763710021972656, -0.7937220335006714, -0.6464812755584717, -0.7231220006942749, -0.8059628009796143, -0.4940832257270813, -1.2659238576889038, -0.8575864434242249, -0.7944812774658203, -0.6533200740814209, -2.010812520980835, -1.1056536436080933, -1.1321898698806763, -0.9603862762451172, -0.5939646363258362, -0.8711827397346497, -0.9591385722160339, -0.8174663782119751, -1.0791369676589966, -1.0355381965637207, -0.9851662516593933, -1.1110761165618896, -0.35619115829467773, -0.6782602071762085, -0.6340724229812622, -0.7248375415802002, -0.5021771788597107, -0.9921807050704956, -1.200208306312561, -1.1212538480758667, -1.0394312143325806, -1.1604009866714478, -0.8253799676895142, -1.0995169878005981, -1.0141031742095947, -0.9733548760414124, -0.9373728632926941, -1.0333024263381958, -1.0483102798461914, -0.9719052910804749, -0.587269127368927, -0.7271312475204468, -0.6858909726142883, -1.1124873161315918, -0.8306405544281006, -1.1065711975097656, -0.7229580879211426, -0.9191388487815857, -0.6656230688095093, -1.5578663349151611, -0.7130982279777527, -0.7666558623313904, -0.6407082676887512, -0.8096137046813965, -1.484220266342163, -0.9169012904167175, -0.4650740623474121, -0.31460893154144287, -1.0462886095046997, -0.8696344494819641, -1.1588793992996216, -1.1367191076278687, -0.8312286734580994, -1.280272364616394, -1.07606041431427, -1.131242275238037, -0.7729235291481018, -0.9982006549835205, -0.40511757135391235, -0.7721623778343201, -0.9075080156326294, -0.5224695801734924, -1.5005199909210205, -0.4849160313606262, -0.6958423852920532, -0.950617790222168, -1.1108968257904053, -1.0919008255004883, -0.9056458473205566, -1.2286397218704224, -0.9754964113235474, -0.6188212633132935], "epoch_fa_smiles": ["Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1", "c1cc(N2CCCCC2)ccc1-c1noc(C[NH+]2CCSCC2)n1", "Cc1nnccc1C(=O)Nc1ccc(-c2ccc(Br)cn2)cc1", "O=C(Nc1ccc(-c2ccccn2)nc1)c1ccc(Cl)cc1Cl", "C[C@@H]1CCN(C(=O)c2nc(Cc3cccc(Cl)c3)no2)C1", "Cc1ccc([C@@H]2CCC[C@H]2NC(=O)c2nc(C)ns2)cc1", "CC(C)(O)CNC(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(Cl)cc1)c1cnc(-c2ccccc2)nc1O", "CC(C)Sc1ccc(-c2nnc(-c3ccc(Br)cc3)o2)cc1", "CC(C)Oc1ccc(-c2nc(-c3ccc(Cl)nn3)no2)cc1", "CN(C(=O)c1ccc(Cl)cn1)[C@H]1CCCC[C@H]1C1CCCCC1", "Cn1nccc1C(=O)N[C@@H]1CCN(c2ccc(F)cc2)C1=O", "CC(C)c1ccc(N2CCN(C(=O)c3ccccn3)CC2)cc1", "Cc1ccc(OC2CCN(C(=O)Cc3ccncc3)CC2)nc1", "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)co1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "Clc1cnc(-c2cccc(NCc3ccc(Cl)nn3)c2)nc1", "CC[C@H]1CCC[NH+](CC(=O)Nc2ccc(OC)cc2)C1", "CC1CCN(c2nccc(NCc3ccc(Cl)cc3)n2)CC1", "c1cc(CN2CCC(N3CCOCC3)CC2)cc(-c2nn[n-]n2)c1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nc3)CC2)cc1", "CC1CCN(c2ccc(C(=O)NC3CCNCC3)cc2)C1=O", "Fc1ccc2nc(N3CC[NH+](Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1", "c1ccc(-c2nc(-c3ccc(NC4CCCCC4)nn3)n[nH]2)cc1", "Cc1nccnc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C(c1cnn(CCCF)c1)N1CCC[C@@H]1c1cccc(Cl)c1", "Cc1cccc(CN2CCN(C(=O)c3cnccc3Cl)CC2)c1", "Cn1nccc1NC(=O)N1CCCN(c2cccc(Cl)c2)CC1", "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "Cc1ccc(OCc2noc(-c3ccc(F)cc3)n2)c(Cl)c1", "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CCCCCCC1", "Cc1ncc(C(=O)N[C@H]2CC[NH2+]C[C@H]2c2ccccc2)c(C)n1", "CC(Sc1nnc(O)n1-c1ccc(Cl)cc1)c1ccccc1", "O=C(c1ccc(Cl)nn1)N1CCN(CCc2ccccc2)CC1", "CCc1ccc(Nc2nc(C)nn2-c2cccc(Cl)c2)cc1", "Cc1n[nH]c(-c2ccc(Br)cc2)n1", "O=C(c1ccncc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)CC1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nn1", "Nc1ccc(C(=O)NCc2ncc3c(n2)CCCC3)cn1", "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1cnc(Cl)cn1", "CC[NH+]1CCN(C(=O)c2ccc(-c3sc(C)nc3C)cc2)CC1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "CC[C@@H]1C[C@@H](C)CN1c1nnc(-c2ccc(Br)cc2)n1CC", "Cc1ccc(NC(=O)N2CC(C)(c3cccnc3)C2)cn1", "C[NH+]1CCN(C(=O)Nc2ccc(-c3ncccc3I)cc2)CC1", "CC(O)=Nc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc1", "CN(C)c1ccc([C@@H]2CCCN2C(=O)c2nccnc2Cl)cc1", "CC1CC[NH+](C)CC1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "CC1CCC(C(=O)Nc2ccc(N3CCNC3=O)cc2)CC1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "Clc1ccc(C[NH2+][C@@H]2CCN(c3ncc(Cl)cc3Cl)C2)cc1", "Clc1ccc(C[NH2+]C2CCN(c3ncccn3)CC2)cc1Cl", "O=C1CCC[C@@H](CN2CC[NH+](Cc3ncc(Cl)s3)CC2)C1", "Clc1ccc(C[NH2+]C2CCN(c3ncc(Cl)cn3)CC2)cc1", "Brc1ccc([C@H]2C[C@H]([NH2+]Cc3ccc(I)cc3)CCO2)cc1", "CC(CO)(NC(=O)c1ccc(Cl)cn1)c1ccc(Cl)cc1", "CN(CCc1ccc(F)cc1)C(=O)c1ccc(F)c(Cl)c1", "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1cnccn1", "Cc1cc2nc(N3CC[NH+](Cc4ccc(Cl)cc4)CC3)sc2cc1C", "CC(C)c1nnc(N2CCN(Cc3cccc(Cl)c3)CC2)s1", "O=C(Nc1ccc(Cl)nc1Cl)c1ccc(C2CCCCC2)nc1", "Clc1ccc(-c2nnc(NCCc3cccc(Cl)c3)s2)cc1", "Cc1nc(Cl)ccc1C(=O)Nc1ccc(-c2ncnn2C)cc1", "O=C(Nc1ccc(Cl)nc1)C(=O)Nc1ccc(Br)nc1", "OC(CSCc1ccc(I)cc1)=NCc1ccc(Cl)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)N1CCCCCC1", "O=C(Cc1ccc(Cl)nn1)N1CCN(Cc2ccccc2)CC1", "O=C(N[C@@H]1CC12CCCCC2)c1cccc(-c2ccnnc2)c1", "Clc1ccc(NCN2CCN(c3ncc(Cl)cn3)CC2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)N1CCC[NH2+]CC1", "Cc1ccc(CN2CCCC(N=C(O)Nc3ccc(Cl)cc3)CC2)cc1", "CC(CN=C(O)CN1CCOCC1)Cc1nnc(-c2ccc(Cl)cc2)o1", "O=C(c1ccc2nncn2c1)N1CCC[C@@H]1Cc1ccncc1", "c1ccc(Cc2ncc3c(n2)CCN(Cc2ccccc2)C3)cc1", "NS(=O)(=O)N1CC[NH+](Cc2nccn2-c2ccc(Cl)cc2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nn1", "CC(C)C(=O)N1CCC(CNc2ncc(Cl)cc2Cl)CC1", "CC(=O)N1CC[C@@](C)(NC(=O)c2nccc(Cl)c2Cl)C1", "COc1ccc(-c2nc(C)c(Cn3cnnn3)c(C)n2)cc1", "c1cc(-c2nn[n-]n2)ccc1C[NH2+][C@H]1CCOCC12CCCCC2", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "CN1CCC(CNc2cccc(-c3ccc(I)cc3)c2)CC1", "Cc1nnc(N(C)Cc2ccc(Br)nc2)n1-c1ccccc1", "[NH3+]C1CCC(C(=O)N2CC[NH+](Cc3cccc(I)c3)CC2)CC1", "C[C@H]1CCCN(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)CC1", "O=C(Nc1cccc(OC2CC2)c1)c1cnsn1", "Cn1ncc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nc(CNc2ccc(-c3ccc(Cl)cc3)cc2)n(C)n1", "Clc1ccc([C@H]2CCCC[C@@H]2[NH2+]Cc2ncc(Br)cn2)cc1", "CC(C)c1ccc(C(=O)N2CCN(c3nccnn3)CC2)cc1", "CC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1", "O=C(Nc1ncccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc(C)c1C", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1", "CC(C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc1", "Fc1ccc([C@@H]2COCC[C@H]2[NH2+]Cc2ccc(Cl)cc2)cc1", "Cc1ccc(-c2nnn(CCOc3ccc(Cl)cc3)n2)cc1", "c1ccc(N2CCN(c3nnc(C[NH+]4CCSCC4)s3)CC2)cc1", "CC1(C)CC(NC(=O)N2CCN(c3ccccn3)CC2)C1", "Cc1ccc(NC(=O)C2CC[NH+](CC(C)C)CC2)cc1F", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "CSc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "CC(C)C(=O)N1CC[NH+](Cc2ccc(-c3nc[n-]n3)cc2)CC1", "Cc1nc(C[NH2+]C2CCN(c3nccc(Cl)c3Cl)CC2)cs1", "O=C(NCc1ncc(Cl)nc1Cl)[C@H]1CCOC2(CCC2)C1", "Fc1ccc(N2CCC([NH2+]Cc3ncc(Cl)cn3)CC2)cc1", "Cc1nnc(NC(=O)N2CCCN(c3ncccc3Cl)CC2)s1", "OC1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1", "CSc1ccc(C(=O)N(C)c2cnc(Cl)c3ccccc23)cc1", "CC(C)c1nnc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "c1ncc(-c2ccc(-c3noc(CN4CCSCC4)n3)cc2)cn1", "Cc1ccc(-c2nc(OCCc3ccc(Cl)cc3)no2)nc1", "COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(Cl)cc2)cc1", "O=C(Nc1ccc(Cl)nc1)N1CCCN(c2ncccn2)CC1", "COc1ccc(CN2CCN(C(=O)N3CCCCS3)CC2)cc1", "FC(F)(F)c1ccc(-c2nc(CC3CCOCC3)no2)cc1", "CSc1ccc(-c2nnn(Cc3ccc(F)c(Br)c3)n2)cc1"], "t_gen": 40.201, "t_surrogate": 0.0, "t_oracle": 40.201, "t_ddpp": 4.313, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1175, "cumulative_ddpp_steps": 2350, "wall_sec": 2201.876, "elapsed_sec": 44.514}
{"epoch": 47, "f_star": 0.34435194730758667, "n_oracle_calls": 5952, "epoch_fa_scores": [-0.26767975091934204, -1.0141090154647827, -0.722375214099884, -0.918360710144043, -2.1017749309539795, -0.8220090270042419, -0.836229681968689, -0.6560057997703552, -0.5233666300773621, -0.8613463640213013, -0.2760491669178009, -0.07492151111364365, -1.2743676900863647, -0.9851833581924438, -1.1589475870132446, -0.17900703847408295, -0.9871826171875, -0.6209888458251953, -0.8837434649467468, -0.8377492427825928, -0.8150429725646973, -0.31043335795402527, -0.7471604347229004, -0.4752728044986725, -0.36078527569770813, -0.8317306637763977, -1.1112226247787476, -0.6824688911437988, -0.3816392719745636, -0.6874685287475586, 0.039679355919361115, -0.7771141529083252, -0.8637557029724121, -0.6889070272445679, -1.0952450037002563, -0.7015478014945984, -0.9275580048561096, -1.0064735412597656, -1.3096070289611816, -1.2029733657836914, -0.915858805179596, -1.2753857374191284, -0.9359601736068726, -0.5643195509910583, -1.8647236824035645, -0.58185875415802, -0.7929263114929199, -0.7909289002418518, -0.7427598237991333, -0.5580173134803772, -0.45315706729888916, -0.7831741571426392, -0.7249458432197571, -0.8269485831260681, -0.5319051742553711, -0.13043439388275146, -1.857832908630371, -0.5286160707473755, -0.8641979098320007, -0.2184038609266281, -1.2571648359298706, 0.14099553227424622, -0.8896523714065552, -0.8488757610321045, -0.9918884038925171, -0.8636882305145264, -0.8269799947738647, -0.6487787961959839, -0.5685207843780518, -0.9364144206047058, -0.6932734251022339, -1.1155011653900146, -0.7645531296730042, -0.20543447136878967, -0.9107990264892578, -1.0665022134780884, -1.4689583778381348, -0.7876995205879211, -0.4464309811592102, -1.538572907447815, -0.975736677646637, -0.9713361859321594, -0.25507810711860657, -0.5587026476860046, -0.7833766937255859, -0.27241674065589905, -0.8784130811691284, -1.019008994102478, -1.2960691452026367, -1.0098416805267334, -0.8793830871582031, -0.6552453637123108, -0.9304152727127075, -0.3948458731174469, -0.3818438649177551, -0.5627204775810242, -1.3403427600860596, -0.6629975438117981, -0.9132760167121887, -0.5820117592811584, -0.7405778169631958, -0.10717210173606873, -0.6050561666488647, -0.5898129343986511, -0.9060553312301636, -0.3920663297176361, -0.11587002128362656, -0.5934867858886719, -0.17474216222763062, -0.9670400619506836, -0.8931741714477539, -1.1054173707962036, -0.9959419965744019, -0.7936116456985474, -1.8578264713287354, -0.18413445353507996, -0.18948648869991302, -0.24135439097881317, -1.3071808815002441, -0.13875508308410645, -0.6509756445884705, -0.7053360342979431, -0.4005524516105652, -1.8578259944915771], "epoch_fa_smiles": ["O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2cc(Cl)cc(Cl)c2)CC1", "Nc1nc(Cl)nc(NC2(Cc3ccccc3)CCOCC2)n1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "Cc1nnc(CN2CCN(CCc3ccc(F)cc3)CC2)s1", "CN1CCCCC1", "Clc1ccc(CNc2ccc(N3CCOCC3)nn2)cc1Cl", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cn1", "CSc1ccc(C(=O)N2CCN(c3ccc(C)cn3)CC2)nn1", "Cc1ccc(N2CCN(C(=O)Cc3cn(C)c4ccccc34)CC2)nn1", "O=C(CC1CC1)N1CCN(c2nnc(-c3ccccc3)s2)CC1", "Cc1nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)c2ccccc2n1", "Clc1cc(Cl)c(-c2nsc(SCC3CCCCC3)n2)cc1Cl", "O=C([O-])CC1CC[NH+](Cc2ccc(N3CCCCC3)nc2)CC1", "O=C(CN1CCCCC1)Nc1ccc(-c2ncncc2Cl)cc1", "CC1(O)CCN(C(=O)NCc2ccc(Cl)c(Cl)c2)C1", "O=C(c1ccc(Cl)c(F)c1)N1CCC(c2ccc(Cl)c(Cl)c2)CC1", "CN(C)c1ncccc1C(=O)N1CCN(C2CCCCC2)CC1", "Cc1ccc(C(=O)N2CCC(Nc3ncccc3Cl)CC2)nn1", "CC(=O)NC1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "O=C(NC1(c2ccc(Cl)c(Cl)c2)CCCC1)c1nn[n-]n1", "OC(CN1CCN(c2cccc(Cl)c2)CC1)=NCCc1cccc(Cl)c1", "O=C(CCCc1ccc(Cl)cc1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "CSc1cccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)n1", "O=C(Nc1ccccn1)N1CCN(c2nc(Cl)ncc2Cl)CC1", "Cc1cc(C(=O)N2CCN(c3ccccn3)CC2)c2cc(Cl)ccc2n1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "CC(C)C(C)(C)C(=O)NCCNc1cncc(Cl)c1", "Cc1nnc(CCNC(=O)c2c(C)[nH]c3ccccc23)s1", "Cc1nnc(NC(=O)N2CCN(c3ccc(Cl)cc3F)CC2)s1", "CC[NH+]1CCCC[C@@H]1C(=O)N1CCN(c2ncc(Cl)cn2)CC1", "Cc1nc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nc(C)c1Br", "COCC(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)s2)CC1", "COc1ccc(C(=O)N2CCN(c3nccc(C)n3)CC2)cn1", "O=C(c1nccnc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(COc1cccc(Cl)c1)N1CCN(c2cnccn2)CC1", "Cc1nnnn1CC(=O)N[C@@H]1CCCN(c2cccc(Cl)c2)C1", "C[C@@H]1CCCN(C(=O)C2CCN(C(=O)c3cncs3)CC2)C1", "COc1cccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c1", "CC1CC(CNC2CCCCC2)N(C2CCCCC2)C1=O", "C1CCC(C[NH2+]Cc2nc(-c3nn[n-]n3)no2)CC1", "O=C(NCC(=O)N1CCCCC1)c1ccc(Cl)c(Cl)c1", "CN(C)C(=O)c1ccc(Cl)c(Cl)c1", "CC(=O)N[C@@H]1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)C1", "[NH3+]C[C@@H]1C[C@H]1C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "CC(=O)NC(C)(C)C1CCC1", "CN1CCN(C(=O)Cc2nn(-c3ccc(Cl)cc3)c3ccccc23)CC1", "CN(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cn1", "O=C(c1ccc(F)cc1Cl)N1CCN(c2ncccn2)CC1", "O=C(c1nccnc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "O=C(c1cccc(Br)n1)N1CCN(c2nnc(C3CC3)s2)CC1", "O=C(c1ccccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "Cc1nc(CNC(=O)c2ccc(Cl)c(Cl)c2)sc1C", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Clc1ccccc1Cl", "O=C(C1C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)N1CCCCC1", "O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1C[C@@H]1C1CCOCC1", "O=C(c1nc2ccccc2s1)N1CCCN(c2ccc(Cl)c(Cl)c2)CC1", "Cc1cc(C(=O)NC[C@@H](O)C[NH+]2CCCCC2)ccc1Cl", "O=C(c1ccc(Cl)c(Cl)c1)N1CCc2nc(C3CCCCC3)nnc2C1", "Cc1cccc(C(=O)NCCc2ccc(Cl)c(Cl)c2)c1O", "CC(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "Cc1cc(NCC[NH+]2CCCCC2)n(-c2cccc(Cl)c2)n1", "O=C(CSc1cccc(Cl)c1)N1CCN(c2ncccn2)CC1", "COc1ccc(N2CCN(C(=O)c3cnc(C)nc3)CC2)nn1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "CC1(C)CCN(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1", "Clc1ccc(N2CCC([NH2+]CC3CCOCC3)CC2)cc1Cl", "CCn1nc(C)nc1CN1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "CC[NH+]1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)C[C@H]1C", "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(NCC(=O)N1CCCCC1)c1ccc(Cl)c(Cl)c1", "C[NH+]1CCN(CCCNC(=O)c2ccc(Cl)c(Cl)c2)CC1", "COC(C)CN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(C2CCCCC2)CC1", "Cc1nc2ccccc2n1CC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "CC1(C)C[C@H](NC(=O)CCOc2cccc(Cl)c2)CCO1", "O=C(c1ccc(O)nc1)N1CCN(Cc2ccccc2Cl)CC1", "COc1ccc(N2CCN(C(=O)c3cncc(C)n3)CC2)cc1", "O=C(c1ccc(F)c(F)c1)N1CCC(c2ccc(Cl)c(Cl)c2)CC1", "C[C@@H]1C[NH+](C2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)C[C@H](C)O1", "NC(=O)C1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CC2COC2)CC1", "Clc1ccc(CN2CCN(CC3CCOCC3)CC2)cc1Cl", "CCN1CCCC(C(C)NCc2cccc(Cl)c2)C1", "O=C(Cc1ncccn1)NC1CCN(c2cccc(Cl)c2)CC1", "c1cnc(N2CCN(Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2F)CC1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ncc(F)cn2)CC1", "O=C(Nc1ccc(N2CCCCC2)nn1)c1ccc(Cl)nc1Cl", "O=C(Nc1ccc(Cl)nc1Cl)c1cccc(N2CCCCC2)n1", "O=C1[N]c2cc(C(=O)NCC3CCCCC3)ccc2N1", "O=C(Nc1ccc2nnnn2c1)c1scnc1C1CCCCC1", "O=C(NCC(=O)N1CCCCC1)c1ccc(Cl)c(Cl)c1", "O=C(N=C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)C1)N1CCCCC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@@H](CC2C[NH2+]C2)C1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC(c2ccc(Cl)c(Cl)c2)CC1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1nc(N2CCCC2)ns1", "O=C(N[C@@H]1CCC[NH2+]1)c1cnnn1-c1ccc(Cl)c(Cl)c1", "CN(Cc1ccc(Cl)c(Cl)c1)C(=O)[C@H]1CC12CCC2", "CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)nc1Cl", "Cc1nc(-c2ccc(Cl)c(Cl)c2)nc(C(=O)N2CCCCC2)c1C", "CC1(C)CCN(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1", "Cc1cc(C(=O)N2CCCCC2)c(-c2ccc(Cl)c(Cl)c2)nc1C", "O=C(NCC(=O)N1CCCCC1)c1ccc(Cl)c(Cl)c1", "C[NH+]1CCN(CCCNC(=O)c2ccc(Cl)c(Cl)c2)CC1", "Clc1ccc(NCC2(N3CCOCC3)CCCCC2)cc1Cl", "CC(=O)N1CCC(C(=O)Nc2ccc(Cl)c(F)c2)CC1", "Cc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)s1", "Clc1ccccc1Cl", "O=C(c1nn(-c2ccc(Cl)c(Cl)c2)c2c1CCCCC2)N1CCCCC1", "O=C(c1nc(-c2ccc(Cl)c(Cl)c2)c2ccccc2n1)N1CCCCC1", "Cc1cc(C(=O)N2CCc3nc(C4CCCCC4)ncc3C2)ccc1F", "O=C(NCC(=O)N1CCCCC1)c1ccc(Cl)c(O)c1", "O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)N1CCCCC1", "Cc1ccc(C(=O)N(C)CCc2ccc(Cl)c(Cl)c2)nn1", "Cc1ccc(Cl)c(C(=O)N(C)Cc2ccc(F)c(F)c2)c1", "CC1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2)CC1", "Clc1ccccc1Cl"], "t_gen": 40.771, "t_surrogate": 0.0, "t_oracle": 40.771, "t_ddpp": 4.353, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1200, "cumulative_ddpp_steps": 2400, "wall_sec": 2247.0, "elapsed_sec": 45.124}
{"epoch": 48, "f_star": 0.34435194730758667, "n_oracle_calls": 6076, "epoch_fa_scores": [-0.7145342230796814, -0.7064856886863708, -1.1210758686065674, -0.79827880859375, -0.46344804763793945, -1.196215033531189, -0.7536119222640991, -0.6861253380775452, -0.7965993881225586, -0.6456639170646667, -0.5528249740600586, -0.6479138731956482, -0.9413593411445618, -1.0665369033813477, -0.876616358757019, -0.6833490133285522, -0.7678517699241638, -1.4818037748336792, -0.889812707901001, -1.0949597358703613, -0.8243147730827332, -0.9697881937026978, -0.7457752823829651, -0.8164730668067932, -0.7398238778114319, -0.7901440858840942, -0.6218380928039551, -0.8097499012947083, -0.9705396294593811, -0.5487732291221619, -0.9159812927246094, -0.992773175239563, -0.9337846040725708, -0.7754626870155334, -0.9614748358726501, -0.9394593238830566, -0.7925094366073608, -0.6321429014205933, -0.3638989329338074, -0.5042444467544556, -1.4637008905410767, -0.7508207559585571, -0.8196013569831848, -0.8389228582382202, -0.5202013850212097, -0.7738967537879944, -0.8713172078132629, -1.3218766450881958, -1.0291870832443237, -1.1114641427993774, -0.6990905404090881, -0.8462859392166138, -0.5809437036514282, -0.8633455038070679, -1.2073103189468384, -0.337304949760437, -0.9837425947189331, -1.0951383113861084, -0.700767457485199, -0.856587290763855, -1.1641418933868408, -1.5369422435760498, -1.3848124742507935, -0.7751039266586304, -1.4495797157287598, -0.7482338547706604, -0.5147542357444763, -1.1743489503860474, -0.7897270321846008, -0.7317108511924744, -0.3639051020145416, -1.1267317533493042, -0.7361388802528381, -0.8163815140724182, -0.9841110706329346, -1.2202883958816528, -0.8774430155754089, -0.7516230344772339, -0.8384006023406982, -1.2305290699005127, -0.9438633918762207, -0.7507463097572327, -1.07646906375885, -1.1603078842163086, -1.0596400499343872, -0.8147107362747192, -0.753608226776123, -0.7381129264831543, -1.0116065740585327, -0.9172760248184204, -1.0363969802856445, -1.8384182453155518, -0.5647244453430176, -1.0482628345489502, -0.9528060555458069, -0.9536029696464539, -0.745060920715332, -1.341415286064148, -1.6679085493087769, -0.84159916639328, -0.8129053115844727, -1.199163794517517, -0.8143488764762878, -0.822355329990387, -1.0045541524887085, -0.9005404114723206, -0.5391189455986023, -0.6985425353050232, -1.797257900238037, 0.01936444267630577, -1.071077585220337, -0.5592295527458191, -1.2529096603393555, -0.4326517581939697, -1.090917706489563, -0.4043412506580353, -0.9785049557685852, -0.9035365581512451, -0.8101108074188232, -1.3205317258834839, -0.9161359667778015, -0.30575019121170044, -0.7979934811592102, -0.3369743525981903], "epoch_fa_smiles": ["O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "CSc1ccc(N2CCN(C(=O)c3ccc(C)nn3)CC2)nc1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)nn1", "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1Cl", "Cc1nc(C)c(C)c(NCc2ccc(-c3nn[n-]n3)cc2)n1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2s1", "Cn1c(S)nnc1-c1cccc(SCc2ccc(Cl)cc2)c1", "CC(C)(C)C(=O)N1CCC[C@@H](NC(=O)c2cccnc2Cl)C1", "Cn1c(NCc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1", "CN(C)C1CCN(Cc2nnc(-c3ccc(Br)cc3)s2)CC1", "Cn1c(NCc2ccc(Cl)nc2)nnc1-c1ccc(Cl)cc1", "C[C@@H]1CCCCN(c2cccc(NC(=O)c3ncnn3C)c2)C1", "CC(C)(C)C[NH+]1CCC[C@H](NC(=O)c2ccc(Cl)nc2)C1", "Clc1ccc(CN2CC[NH+](Cc3cnc(Br)cn3)CC2)cc1", "CN1CCCC[C@H]1NC(=O)c1ccc(-c2nccc(Cl)n2)cc1", "Cc1cc(C(=O)Nc2nc(-c3ccccc3)ns2)nn1C", "COc1ccc(C(=O)N[C@@H]2C[C@H](C)OC3(CCCCC3)C2)cc1", "NC(=O)c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cn1", "Cc1ncccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "COc1ccc(C(=O)Nc2nc3c(s2)C[C@H](C)CC3)cc1", "O=C(NCCC[NH+]1CCc2ccccc2C1)c1ncc(F)cn1", "Cc1cc(O)ccc1-c1ccc(C(=O)Nc2nnnn2C)cc1", "Cc1cc(C(=O)NCc2nc3ccccc3s2)ccc1N", "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2cnccn2)CC1", "Cc1nnc(NC(=O)c2ccc(Cl)s2)n1-c1ccccc1", "CC(C)(C)c1ncc(Cl)c(-c2ccc(NC(N)=O)cc2)n1", "Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)C(C)C)nn1", "Cc1ccc(C(=O)N[C@H]2CCO[C@H](C(C)(C)C)C2)c(C)n1", "CCc1ccc(NC(=O)c2ccc(F)c(F)c2Cl)cc1F", "Cc1ccc(C(=O)N[C@@H]2CCCCC[C@H]2c2ccccn2)nn1", "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "O=C(NCCCCc1ccc(F)nc1)c1nc2ccccc2s1", "O=C(N[C@@H]1CCC[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)s1", "O=C(NC[C@@H](O)c1ccc(-c2nn[n-]n2)cc1)C(F)(F)F", "CC(C)c1nnc(NC(=O)N2CCC3(CCCC3)CC2)s1", "O=C(Nc1nc2ccccc2s1)c1cccc(-c2nn[n-]n2)c1", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1", "Cc1nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)ncc1Cl", "Clc1ccc(-c2nnc(SCCc3ccccn3)s2)cc1Cl", "O=C(NCc1ccc(Br)cc1)N1CCC2(CCOCC2)C1", "Cn1cnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c1", "Clc1ccc(CNc2ccnc(N3CCOCC3)n2)cc1Cl", "O=C(CCCCc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)C(=O)N1CCC[C@H](NC(=O)c2ccc(Cl)nc2N)C1", "Cc1nnc(N2CCC[C@@H]2NC(=O)c2cccc(F)c2)s1", "C[NH+]1CCN(c2cccc(NC(=O)c3nccnc3Cl)c2)CC1", "CCC(C[NH3+])C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1", "c1cc(C[NH+]2CCC(c3nn[n-]n3)CC2)cc(N2CCOCC2)c1", "c1ccc(-c2noc(CN3CCC(c4ccccn4)CC3)n2)cc1", "Cc1csc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)n1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)nn1", "Clc1ccc(CNc2ncc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cn1cnnc1-c1nnc(-c2ccc(CN3CCSCC3)cc2)o1", "COc1cc(Cl)ccc1S(=O)(=O)NCc1ncccn1", "Cc1nc(-c2ccc(Cl)cc2)sc1CNc1ncc(Cl)cn1", "CCc1cc(C(=O)NC2CC3(CC[NH2+]CC3)C2)cnc1Cl", "CCOC(=O)N1CC[C@]2(CCC[NH+]2c2ncc(Cl)cn2)C1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Br)cc2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2s1", "O=C(COc1ccnc(Cl)c1)N1CCN(c2ccccc2)CC1", "O=C1CCN(Cc2ccccc2)C=CN1CC1CCCCC1", "O=C(NC1(c2ccc(Cl)cc2)COC1)c1cccc(O)c1", "Nc1cc(Cl)ccc1NC(=O)c1cccc(N2CCCCC2)n1", "Nc1ccc(NC(=O)NCc2ncccn2)nc1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ncc(Cl)cc1Cl", "O=C(Nc1nc2nccnc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "O=C(NC[C@@H]1CC[C@@H]2CCCC[NH+]2C1)c1cnc2[nH]ncc2c1", "Cc1nsc(N2CC[C@H](NC(=O)c3ccc(Cl)nc3)C2)n1", "Fc1c(Cl)ccc(NCc2nsc(-c3ccccc3)n2)c1Cl", "Cc1nnc(CNC(=O)Nc2ccccc2F)s1", "Cc1nc(C(=O)Nc2ccc(N3CCCCCC3)nc2)c(C)s1", "Cc1nc(C(=O)N[C@@H]2CC[NH+](C3CCCC3)C2)ccc1Cl", "CCCCC(=O)NC1CCN(C(=O)c2ccc(Cl)cn2)CC1", "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2)C1", "c1cnnc(-c2nc(Cc3ccc(N4CCSCC4)cc3)no2)c1", "CN1CCN(CCSc2nnc(-c3ccc(Cl)cc3)s2)CC1", "O=C(Nc1ccc2c(c1)CCO2)c1ccc(-c2nn[n-]n2)nc1", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)nc1", "O=C(N[C@@H]1C[C@@H]2CCCC[NH+]2C1)c1csnc1-c1ccccc1", "Cn1nnc([C@H]2CCCN2C(=O)Nc2cccc(Cl)c2)n1", "C[NH+]1CCCN(C(=O)Nc2cccc(C(F)(F)F)c2)CC1", "O=C(NC1(c2ccc(Cl)cc2)COC1)c1ccc(Br)cc1", "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(C)n1", "Cn1ccc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)n1", "Clc1ccc(N2CCC([NH2+]Cc3ncc(Cl)cn3)CC2)cc1", "C[NH+]1CCN(c2ncnc(SCc3ccc(Cl)cc3)n2)CC1", "Cn1ccc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "Cc1nsc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)n1", "Cc1ccnc(CNC(=O)c2ccc3c(c2)CCCO3)n1", "CNC(=O)c1ccccc1F", "Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1", "O=C(Nc1ccc(Cl)c(Cl)c1)C1(c2ccccc2)CCC1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1cnc(Cl)cn1", "CCCc1nc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)no1", "Cc1nnc([C@@H]2CCC[C@H]2NC(=O)c2ccc(F)cc2)s1", "CC1(C)CC(NC(=O)c2ccc(N3CCOCC3)nc2)C1", "O=CNc1nnc(-c2ccncc2)s1", "Cc1ccc2nc(CNC(=O)c3ccc(Br)cc3)[nH]c2c1", "O=C(Nc1nn[n-]n1)c1ccc(-c2nc3ccccc3s2)cc1", "CN1CCCc2ccc(C(=O)NCc3ccccc3)cc21", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "O=C(Nc1ccc(F)cc1Cl)N1CC[NH2+]C[C@@H]1c1ccccc1", "CCCCC(=O)N1CCC[C@H](NC(=O)c2cccc(Cl)n2)C1", "Cc1ncc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(C)n1", "Cc1nc2cnc(CNC(=O)c3cccc(F)c3)nc2s1", "Cc1ccnc(SCC2CCN(c3cccnc3Cl)CC2)n1", "CNC(=O)c1ccc(Cl)nc1", "Cc1nc2c(CN3CCN(c4ncc(C)c(C)n4)CC3)nccc2s1", "O=C(Nc1ccc(Cl)cc1)[C@H]1C[C@@H](c2ccc(Cl)cc2)C1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)o2)cc1", "CC1(C)CN(C(=O)Nc2cnccn2)C1c1ccccc1", "Clc1cc(Cl)c(OCc2nc(-c3ccccc3)ns2)cc1Cl", "CS(=O)(=O)c1ccc(C(=O)NCc2ncccc2Cl)cc1", "O=C(Nc1ccc(Cl)cc1Cl)c1cnc(-c2ccc(Cl)cc2)s1", "O=C(c1ncccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Clc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)o2)cc1", "Cc1nc(-c2cnc(C(=O)Nc3ccc(Cl)cc3)s2)no1", "Fc1ccc(N2CCSCC2)c(Cl)c1", "C[C@H](NC(=O)N1CCOC(C)(C)C1)c1ccc(Cl)cc1Cl", "COc1nc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1Cl", "Cc1cnc(NC(=O)N2CCC(C3CCOCC3)CC2)c(C)n1", "Cc1nccnc1NC(=O)c1sc(-c2ccc(Cl)cc2)nc1C"], "t_gen": 41.538, "t_surrogate": 0.0, "t_oracle": 41.538, "t_ddpp": 5.216, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1225, "cumulative_ddpp_steps": 2450, "wall_sec": 2293.755, "elapsed_sec": 46.754}
{"epoch": 49, "f_star": 0.34435194730758667, "n_oracle_calls": 6200, "epoch_fa_scores": [-0.5685012936592102, -1.1725850105285645, -1.4599835872650146, -0.8135629296302795, -0.8884813189506531, -0.4942139983177185, -0.8969112634658813, -0.6500186324119568, -0.5233025550842285, -1.707230806350708, -1.1802306175231934, -1.9178599119186401, -0.6572965383529663, -0.8660479784011841, -0.7828412055969238, -1.1144455671310425, -0.8944578170776367, -1.3302924633026123, -0.5307380557060242, -0.5702463984489441, -0.8104664087295532, -0.7289586067199707, -1.281559944152832, -0.8876581192016602, -0.817712128162384, -0.6500496864318848, -0.8317700028419495, -0.7006253004074097, -0.8560836315155029, -0.5937502980232239, -0.46484097838401794, -1.2711403369903564, -0.5027824640274048, -1.0443198680877686, -0.8374901413917542, -0.972550094127655, -1.100157618522644, -0.8786253929138184, -0.7112971544265747, -0.8526567816734314, -0.6404920816421509, -0.6252894997596741, -0.6829168796539307, -0.6748351454734802, -0.7231456637382507, -0.6532676815986633, -0.6746120452880859, -0.796856164932251, -1.0992141962051392, -0.8984765410423279, -0.8160329461097717, -0.38484808802604675, -1.0723626613616943, -1.3091665506362915, -1.130767822265625, -0.9861049652099609, -0.9353043437004089, -0.04262212663888931, -0.780623197555542, -0.9459223747253418, -1.231208086013794, -0.9813975095748901, -0.8606680035591125, -1.212530255317688, -0.9027012586593628, -0.7005723118782043, -0.42442038655281067, -0.9162448048591614, -0.5785478949546814, -0.8659637570381165, -0.5564625263214111, -0.42516401410102844, -0.7101557850837708, -0.7451601624488831, -1.2200102806091309, -0.7546737194061279, -0.9538735151290894, -0.7303068041801453, -0.4393700957298279, -0.5723426938056946, -0.48818621039390564, -0.5539137721061707, -0.7332000136375427, -0.4642941355705261, -0.5083214044570923, -0.7327592372894287, -1.216550350189209, -1.8295540809631348, -0.7641410231590271, -0.4541260004043579, -0.6412602066993713, -0.7164874076843262, -0.9240278601646423, -0.8309493064880371, -0.6043070554733276, -0.5764098167419434, -0.5640403628349304, -0.8851587176322937, -0.5211234092712402, -0.3750893473625183, -0.6310553550720215, -1.0281555652618408, -0.8555213212966919, -0.4180680513381958, -0.993514358997345, -0.5375069975852966, -0.7756814956665039, -0.336578905582428, -0.856777548789978, -0.7690907120704651, -0.7345506548881531, -0.6109336018562317, -0.6256707906723022, -1.3422822952270508, -0.5675374865531921, -1.0543774366378784, -0.6994076371192932, -0.6593453884124756, -0.42909154295921326, -0.36014071106910706, -0.5684964060783386, -0.3160673677921295, -0.6114535331726074, -0.7403777837753296], "epoch_fa_smiles": ["Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(Cl)cn2)CC1", "NCc1ncc(-c2ccc(Cl)cc2)cn1", "C[C@H]1C[C@H](C)C[NH+](CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "C[C@H]1CCC[C@@H]([NH+]2CC(NC(=O)c3cncc(Cl)c3)C2)C1", "O=C(N[C@H]1CCCN(c2ncccn2)C1)c1cnc(Cl)cc1Cl", "O=C(c1ccncc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Nc1nc(Cl)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "Cn1ncnc1NC(=O)c1cccc(-c2ccc(Cl)cc2Cl)c1", "CSc1ccc(Cl)cc1Cl", "O=C([O-])c1ccc(N2CCN(C(=O)c3cnsc3)CC2)cc1", "c1ccc(-c2nnco2)cc1", "CC[C@H](C)C(C)(C)C(=O)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "Clc1ccc(CNc2ncc(-c3ccc(Cl)cc3)cn2)cc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(F)cc3)c2)s1", "Cc1ccc(C(=O)NCc2ccc3c(c2)CC[NH2+]C3)cn1", "CN1CCN(CC2CCN(C(=O)c3ccc(Cl)s3)C2)CC1", "CS(=O)(=O)c1ccc(CNCC2CCCCC2)c(Cl)c1", "O=C(NC1CCN(c2ncc(Cl)cn2)CC1)c1ncccc1Cl", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)nn1", "Cc1cc(C(=O)Nc2n[nH]c(-c3cccc(Cl)c3)n2)n[nH]1", "Fc1ccc(NC2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Fc1cnc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)nc1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cc1nc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)sc1C", "Cc1cc(F)ccc1NC(=O)C(=O)N1CC[C@H](C2CCCCCC2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2ncnn2c1", "Cc1cc(C(=O)Nc2noc(-c3ccc(Cl)nc3)n2)n[nH]1", "CC(C)(O)CNC(=O)c1nnc(-c2ccc(Cl)cc2Cl)s1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NC1C[NH+](CC2=CCCOCC2)C1)c1ccc(Cl)nc1", "Cc1ccc(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)cc1", "COc1ccc(C2CCN(C(=O)c3cnc(C)cn3)CC2)cc1", "COc1cnc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1", "Cn1cc(C(=O)Nc2ncnn2-c2ccc(Cl)cc2)cn1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cn1", "Cc1nnc(-c2ccc(C(=O)N[C@H]3CC[C@H](C)C3)cc2)s1", "Cc1nccnc1NC(=O)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "CC[C@@H](C)C(=O)N1CCN(C(=O)Nc2cccnc2Cl)CC1", "Cc1nsc(N2CCN(C(=O)Nc3csc(C)n3)CC2)n1", "O=C([C@H]1CCCS1)N1CCN(c2nc(-c3cccs3)ns2)CC1", "O=C(N[C@@H]1CCC[C@@H](F)C1)c1ccc(-c2nccnc2Cl)cc1", "O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(-c2nn[n-]n2)cc1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "CC(C)c1nnc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "CC(C)c1nsc(N2CCN(Cc3ccc(Cl)cc3)CC2)n1", "Clc1ccc(NCC2CCN(c3ccc(Cl)cn3)CC2)nc1", "Cc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)nn1", "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1n[nH]c(C2CCCCC2)n1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cc1ccc(N2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cc1C", "CC(C)(NCc1ccc(N2CCCC2)nc1)C(F)(F)F", "CC(=O)N1CCC[C@H](CC(=O)Nc2ccc(Cl)cc2)C1", "CC(C)(C)Cc1ccc(C(=O)Nc2ccc(N)nn2)cc1", "O=C(NC1CCN(C(=O)CCCF)CC1)c1ccc(Cl)nc1", "Clc1cccc(-c2noc([C@@H]3CCC[NH+](CC4CC4)C3)n2)c1", "Cc1cccc(-c2nnc(-c3nc(-c4ccc(Cl)c(Cl)c4)no3)s2)c1", "C[NH+](Cc1nnc(-c2cccc(Cl)c2)s1)CN1CCSCC1", "O=C(N[C@@H]1C[C@H]1C1CCOCC1)c1nnc(-c2ccccc2)s1", "C[C@H](CCc1ccc(Cl)cc1)NC(=O)c1ccc(Br)cc1", "c1cc(-c2nnc(-c3ccc(CN4CCCCC4)cc3)o2)ncn1", "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Cl)nc1", "Clc1ccc(C[NH+]2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "Cc1nsc(CN2CCN(C(=O)c3ccc(Cl)s3)CC2)n1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ncc(Cl)cn2)CC1", "Cc1ccc(C(=O)N2CCN(Cc3ccccn3)CC2)c(Cl)c1", "N#C[C@H](C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)nc2)CC1", "Clc1ccc(-c2noc(CSc3ccc(Cl)cc3Cl)n2)cc1", "Cc1cc(-c2nc(-c3ccc(F)cc3)no2)nn1-c1ccc(Cl)cc1", "Fc1ccc(-c2noc(-c3cc(Cl)ccc3Cl)n2)cc1", "Cc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cn1", "Clc1ccc(-c2noc(C3CCNCC3)n2)cc1", "N#Cc1cc(Br)cnc1SCCc1nc(-c2ccccc2)no1", "CC1CCN(c2ncccc2C(=O)N2CCC(C[NH3+])CC2)CC1", "O=C(c1cnccn1)N1CCN(c2ccc(F)cc2Cl)CC1", "O=C([O-])c1nnc(Sc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)s2)cc1", "CC(C)Cc1nnc(Cc2nc(-c3ccc(Cl)cc3)no2)s1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)ns2)s1", "CC(O)=Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2cscc2Br)CC1", "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)nn1", "NCc1ccc(Br)cc1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)no2)s1", "Cc1noc(-c2ccc(Cl)cc2)c1-c1nc(-c2ccc(Cl)cc2)no1", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "C[C@@H](NC(=O)C(C)(C)C1CCCCC1)c1ccc(Br)cn1", "C[C@H](CC1CCOCC1)Nc1nnc(-c2ccc(Cl)cc2)s1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "CN(C)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "Clc1cccc(-c2noc(CSc3ccc(Cl)cc3Cl)n2)c1", "O=C(N[C@@H]1CC[C@@H](F)C1)c1nc(-c2ccc(Cl)cc2)no1", "O=C(Nc1ncccc1Cl)N1CCN(c2ncc(Cl)cn2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)c2ccccc2n1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "CSc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1", "CC(CN=C(O)Nc1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1", "CC(C)c1nsc(N2CCN(C(=O)c3ccncc3Br)CC2)n1", "Nc1cc(F)ccc1C(=O)NC1CC[NH+](C2CCOCC2)CC1", "Cc1ccc(Nc2nnc(C3CC3)n2C(C)C)cc1Cl", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)[nH]n1", "Cc1cc(Nc2ccc(F)cc2)nc(N2Cc3ccc(Cl)cc3C2)n1", "Nc1cncc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)n1", "Clc1ccc(CNC2CCN(c3ncc(Br)cn3)CC2)cc1", "CC(C)[C@H](O)CNC(=O)c1nc(-c2ccc(Cl)cc2)ns1", "Cc1nnc(-c2ccc(C(=O)N[C@@H]3CC[NH+](C)[C@H](C)C3)cc2)s1", "O=C(c1ncc(Cl)cc1Cl)N1CCN(Cc2ccccn2)CC1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1CCc2nnnn2C1", "C[C@@H]1CCC[NH+]([C@H](C)CNC(=O)Cc2ccc(Br)cn2)C1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2n[nH]nc2c1", "Fc1cc(Cl)ccc1CSc1nnc(-c2ccc(Cl)cc2)s1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Fc1cc(Br)ccc1CSc1nc(-c2ccc(Cl)cc2)no1", "Fc1ccc(OCc2nc(-c3ncc(Cl)cc3Cl)no2)cc1"], "t_gen": 39.186, "t_surrogate": 0.0, "t_oracle": 39.186, "t_ddpp": 5.635, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1250, "cumulative_ddpp_steps": 2500, "wall_sec": 2338.577, "elapsed_sec": 44.821}
{"epoch": 50, "f_star": 0.34435194730758667, "n_oracle_calls": 6324, "epoch_fa_scores": [-0.9683279991149902, -1.0427061319351196, -0.9892721772193909, -0.7827765345573425, -0.6938586235046387, -1.1413246393203735, -0.6626136898994446, -0.6696594953536987, -1.231818437576294, -1.1710540056228638, -1.6180663108825684, -1.091735601425171, -0.87005215883255, -0.9994346499443054, -0.26115676760673523, -1.075173258781433, -0.6719930171966553, -0.6434111595153809, -0.9418213963508606, -0.8396832942962646, -1.0123268365859985, -0.6967008113861084, -0.38956212997436523, -0.505516767501831, -0.700965940952301, -1.4145910739898682, -0.6109466552734375, -1.062488079071045, -1.3691790103912354, -0.7320404052734375, -0.8139510154724121, -0.8760939836502075, -0.9679339528083801, -0.7817841172218323, -0.9808536171913147, -0.9759660363197327, -0.9174445867538452, -0.6989061832427979, -0.8273671865463257, -0.7924066781997681, -0.7176441550254822, -0.7958110570907593, -0.6842306852340698, -0.7111763954162598, -0.9504555463790894, -0.9908720254898071, -0.6022400856018066, -1.913259506225586, -0.7762313485145569, -0.8150043487548828, -0.7779569625854492, -1.0585497617721558, -0.8690667748451233, -1.1084562540054321, -0.7462079524993896, -1.0643218755722046, -0.9729335904121399, -0.5885708332061768, -0.7852867841720581, -0.6257212162017822, -0.6678423285484314, -0.7933425903320312, -0.7810088396072388, -0.9515799880027771, -1.0791059732437134, -0.6785525679588318, -1.0719420909881592, -0.8778735995292664, -1.7180815935134888, -0.7458573579788208, -1.0084935426712036, -0.7566335797309875, -0.8359472155570984, -0.7730089426040649, -1.872607946395874, -0.7418428659439087, -0.6798966526985168, -1.3615490198135376, -0.8222840428352356, -0.9473254084587097, -0.798893928527832, -0.6886328458786011, -0.5907341837882996, -1.1310988664627075, -1.183054804801941, -0.4949153661727905, -0.6264428496360779, -0.6678054928779602, -0.7378247380256653, -0.5673912167549133, -0.998555600643158, -0.49759483337402344, -1.1415228843688965, -0.6744528412818909, -0.9675188064575195, -0.8129114508628845, -0.7525255680084229, -1.0701658725738525, -0.2442094087600708, -0.8005698919296265, -0.8729888200759888, -0.6978397369384766, -0.7142447829246521, -0.8885237574577332, -0.965814471244812, -0.39685434103012085, -0.8791259527206421, -1.013024926185608, -0.87665855884552, -0.9308522343635559, -0.7738713026046753, -0.456260085105896, -0.6301464438438416, -1.2437744140625, -1.1323904991149902, -0.7617478370666504, -0.9524843692779541, -0.8766580820083618, -0.8789860010147095, -0.9170747995376587, -0.6842615604400635, -0.7652220129966736, -0.6972342133522034, -0.7178001999855042], "epoch_fa_smiles": ["O=C(NCCC(F)F)c1ccc(-c2ccc(Cl)cn2)cc1", "C[C@H]1CCCN(C(=O)CCOc2ccc(-c3nn[n-]n3)cc2)C1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cn1", "COc1ccc(N2CCN(C(=O)c3ccc(Br)nn3)CC2)cc1", "FC(F)(F)c1cc(Nc2nnc(-c3ccncn3)s2)ccn1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(F)cc1", "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cn3)CC2)nn1", "Cc1ccc(C(=O)NC[C@H](O)Cc2cccc(Cl)c2)nn1", "Cc1ccc(NC(=O)CN2CCN(c3ccccc3)CC2)nn1", "O=C([O-])[C@H]1CSCCN1C(=O)c1ccccc1", "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1cnn(-c2ccccc2)n1", "CCc1ncc(C(=O)N2CCN(c3cccc(F)c3)CC2)cn1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)nc3)CC2)cc1", "Clc1ccc(-c2noc(-c3nn(-c4ccccc4)c4ncccc34)n2)cn1", "Cc1nccc(Nc2ccc(Oc3ccc(Cl)cc3)cc2)n1", "CC(=O)N1CCC[C@@H](NC(=O)c2ncc(Cl)c(C)n2)C1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "Cc1csc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(N[C@H]1CCCCC[C@H]1C1CCOCC1)c1ccc(Cl)cn1", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "O=C(Nc1ccccc1Cl)c1cnnn1-c1ccc(Cl)cc1Cl", "Clc1ccc(-c2nc(CSc3ccc(Cl)cc3Cl)no2)cc1", "C[NH+]1CC[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "O=C(Cc1ccc(F)cc1)N1CC[NH+](Cc2ccccn2)CC1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Fc1cccc(CNC2CCN(c3ccc(Cl)nc3)CC2)c1", "OC(CNCc1ccc(Cl)c(Cl)c1)=NCc1ccccc1", "Clc1ccc(-c2nnc(C[NH2+][C@@H]3CC34CCCCC4)s2)cc1", "O=C(C(O)=NCc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1", "C[C@@H]1CCCC[C@H]1[NH2+]CCc1nc(-c2cccc(Br)c2)no1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ncc(Br)cn1", "Cc1nc(NCc2ccccn2)nc(-c2ccc(Cl)cc2)n1", "c1ccc(C[NH+]2CCN(c3nnc(-c4ccncc4)s3)CC2)cc1", "CC(=O)Nc1ccc(-c2nnc(-c3ccc(Br)s3)o2)cc1", "Cc1ccnc(C(=O)N(C)C(C)Cc2ccc(Br)cc2)n1", "Fc1ccc(-c2ncnc(NCc3ccc(Cl)nc3)n2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nc1", "COc1ccc(N2CCN(C(=O)c3ccc(F)nc3)CC2)nn1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)nn1", "C[C@@H](Cc1ccc(F)cc1Cl)NC(=O)c1ccc(Cl)nc1", "Cc1nnc([C@@H]2CCC[C@H]2NC(=O)c2ccc(Cl)cc2)s1", "COc1ccc(C(=O)N2CCC(c3ncc(Cl)cn3)CC2)cn1", "O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)cc1", "Cc1nc(-c2ccc(NC(=O)c3cc(C)on3)cc2)n[nH]1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C1NC[C@H]2CCCCN12", "Cc1ccc(C(=O)N2CCN(Cc3ncccc3Cl)CC2)cn1", "COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)nn1", "Cc1ccc(N2CC(NC(=O)c3ccc(Cl)nc3)C2)nn1", "O=C1CCCC[C@@H]1C(=O)Nc1cnn(-c2ccc(Cl)cc2)c1", "Nc1ncccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "O=C(c1ccc(Cl)nn1)N1CCN(Cc2ccc(Cl)cc2)CC1", "CN(C)c1ccc(CNS(=O)(=O)c2cscc2Br)cn1", "O=C(CNc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1", "CC(C)[C@@H](CC(=O)N1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1", "Cc1ccc(CNc2cc(-c3ccc(Cl)cc3)nn2C)cn1", "C[C@@H]1CCn2c(CNC(=O)c3ccc(Cl)cc3)nnc2C1", "Cc1cc(C)nc(CNC(=O)c2cc3cnccc3s2)n1", "Cc1cc(C)nc(NC[C@H]2CCCN(c3ncccn3)C2)n1", "O=C(N[C@@H]1CC12CCC2)c1nnc(-c2ccc(Cl)cc2)s1", "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)nc2)CC1", "Cc1cc(C)nc(NC2CC[NH+](CC3CCOCC3)CC2)n1", "Cn1ncnc1C1CCN(Cc2ccc(-c3nn[n-]n3)cc2)CC1", "CC1(C)C[NH+](CCCNC(=O)c2ccc(Cl)cn2)CCS1", "NC(=O)c1ccc(NC(=O)c2ccc(F)c(Cl)c2)nc1", "Clc1ccc(CN2CCNCC2)cc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1ccc(C(=O)N2CCN(C(C)c3ccccn3)CC2)cc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(F)cc3)n2)s1", "Cn1cc(C(=O)Nc2nc(-c3cccc(Cl)c3)cs2)cn1", "Cc1ncc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "SCc1ccc(Cl)cc1", "Clc1ccc(-c2ccc(NCc3ccc(Cl)cn3)nn2)cc1", "O=C(N[C@@H]1CCCC[C@@H]1F)c1cnc(-c2ccc(Cl)cc2)nc1", "O=CNC1CCN(c2ncc(Cl)cn2)CC1", "O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(Cl)nn1", "CC(C)(C(=O)NCc1ccccn1)c1ccc(N)cc1Cl", "CC(C)(C)CNC(=O)N1CCN(c2ccc(Cl)nn2)CC1", "C[C@H]1CC[NH+](CCNC(=O)c2ccc(Cl)cc2Cl)C[C@@H]1C", "Cc1ccc(-c2nnc(SCc3ncc(Cl)cc3Cl)o2)cc1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "O=C(Nc1ccc(N2CCOC2=O)cc1)c1cccc(Cl)c1", "C[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2nnnn2C)CC1", "Cc1ncccc1C(=O)NC1CCN(c2ncc(Cl)cn2)CC1", "Nn1c(SCc2cccc(Cl)c2)nnc1-c1ccc(F)cc1", "C[C@@H]1CCC[C@H]1NC(=O)c1cnc(-c2ccc(Cl)cc2)s1", "O=C(Nc1cnc(-c2ccc(Cl)cc2Cl)nc1)c1cncnc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nc3)CC2)cc1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nn1", "Cc1ccc(C[NH2+][C@@H]2CCO[C@@H](c3ccc(Cl)cc3)C2)nn1", "Cn1nc(-c2ccc(Cl)cc2)nc1SCc1ccc(F)cc1", "COc1ccc(C(=O)N2CCN(c3ncc(C)cn3)CC2)cc1", "Brc1ccc(C[NH+]2CCC(Nc3ncc(Br)cn3)CC2)cc1", "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1", "CCc1cc(C(=O)N[C@@H]2CCC[C@H]2C(C)C)sn1", "Cc1cc(C)nc(N2CCN(Cc3ccc4nc(C)sc4c3)CC2)n1", "Cc1cc(C(N)=O)nc(NC(=O)c2ccc(Cl)cc2)n1", "Cc1cc(C)nc(C(=O)Nc2ccc(C(N)=O)cn2)n1", "Cc1nc(NCc2ccnnc2)nc(-c2ccc(F)cc2)n1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ncccn2)CC1", "Cc1cnc(NCc2ccc(C)c(C)c2)c(C2CC2)n1", "CC1(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)CCCC1", "OC(Cc1nc2ccccc2s1)=NCc1nnc(-c2ccc(Cl)cc2)s1", "C[NH+]1CCN(C(=O)Nc2cnc(-c3ccccc3Cl)nc2)CC1", "Cc1nc(C(=O)NCC[NH+]2CCC3(CCCC3)C2)c(C)s1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nn1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ncccc3F)cn2)CC1", "Cc1noc(-c2ccc(CNc3ncc(Cl)nc3Cl)cc2)n1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(N[C@@H]1CCCCC1=O)c1ccc(N2CCOCC2)nc1", "CSc1ccc(CNC(=O)c2nnc(C)s2)cc1", "Fc1ccc(CN2CCC(c3nc(C4CC4)n[nH]3)CC2)cc1", "Cc1ccc(Nc2nnc(-c3ccc(N(C)C)cc3)s2)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "c1ccc(-c2nnc(Nc3ccc(-c4ccncc4)cc3)s2)nc1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1noc2ncccc12", "O=C(c1ccncn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "O=C(Nc1nccnc1F)N1CCN(c2ccc(Cl)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cn1"], "t_gen": 41.459, "t_surrogate": 0.0, "t_oracle": 41.459, "t_ddpp": 5.165, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1275, "cumulative_ddpp_steps": 2550, "wall_sec": 2385.202, "elapsed_sec": 46.625}
{"epoch": 51, "f_star": 0.34435194730758667, "n_oracle_calls": 6448, "epoch_fa_scores": [-0.701855480670929, -1.6102757453918457, -0.5663001537322998, -0.9984616637229919, -0.8109210133552551, -1.0856564044952393, -0.9856616854667664, -1.1993825435638428, -0.6038510203361511, -0.5616166591644287, -0.7024990320205688, -0.8936148881912231, -0.8572633266448975, -1.3164607286453247, -0.9725816249847412, -0.6672595143318176, -0.8136436939239502, -0.7658537030220032, -1.082051396369934, -0.591997504234314, -1.1038130521774292, -1.385714054107666, -0.8758445382118225, -0.7520485520362854, -0.9444990754127502, -0.2651630640029907, -0.6351494193077087, -0.7531611919403076, -0.8136533498764038, -0.2828309237957001, -0.7641857266426086, -0.8046128153800964, -0.8639485239982605, -0.5366020798683167, -0.8442362546920776, -0.7130722403526306, -0.7522649168968201, -0.817685067653656, -0.728606104850769, -0.9961859583854675, -1.006049633026123, -0.7079024910926819, -0.9962525367736816, -1.0221819877624512, -0.7058090567588806, -0.7446271777153015, -1.5729105472564697, -0.679527223110199, -0.688424289226532, -0.8641485571861267, -0.8914685845375061, -0.9715631604194641, -0.40797245502471924, -1.0520128011703491, -0.5621013641357422, -0.7805891633033752, -0.788021445274353, -0.6832867860794067, -0.9308915734291077, -0.8666360378265381, -1.0358258485794067, -0.9922720789909363, -0.8703253269195557, -1.1421630382537842, -0.9734223484992981, -1.1061323881149292, -0.8292660713195801, -0.9884002208709717, -0.6079107522964478, -0.8908612132072449, -0.46895521879196167, -0.5083874464035034, -0.5656623840332031, -0.8624964952468872, -1.0271738767623901, -0.16800709068775177, -1.8566044569015503, -1.9906023740768433, -0.7046744227409363, -1.1357223987579346, -0.6949833631515503, -0.07663401961326599, -0.8891136646270752, -0.8742716908454895, -0.5162712931632996, -1.0348424911499023, -0.6053574085235596, -0.7837342023849487, -2.011575222015381, -1.7616007328033447, -0.8322737812995911, -0.2888813316822052, -0.7880644798278809, -0.8221622705459595, -0.9887686967849731, -1.2184727191925049, -0.14007817208766937, -1.0969741344451904, -0.6060781478881836, -0.8469319939613342, -1.1584678888320923, -1.0800200700759888, -1.0027337074279785, -0.8932202458381653, -0.9004020094871521, -0.8873169422149658, -0.8297169208526611, -0.9140416383743286, -0.6675697565078735, -0.782893717288971, -0.7912725210189819, -0.5980786085128784, -0.776868462562561, -0.9467365741729736, -0.8193703293800354, -0.8293091058731079, -0.30488789081573486, -0.8498827219009399, -0.8378621339797974, -0.834739089012146, -1.6020857095718384, -0.21266089379787445, -1.1345938444137573, -1.4342976808547974], "epoch_fa_smiles": ["c1cnc(N2CCN(c3nnc(CC4CCCCC4)s3)CC2)nc1", "Clc1ccc(Cl)c(Cl)c1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "CC(C)(C)C[NH+]1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "O=C(c1ccc(N2CCSCC2)nc1)N1CCN(C2CC2)CC1", "C[C@@H]1C[NH+](CC2CCOCC2)CCN1Cc1ccc(Cl)cn1", "c1ccc(N2CCN(c3nnc(CN4CCOCC4)s3)CC2)cc1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(I)cc1", "O=C(NC1CCN(c2ccc(Cl)nc2Cl)CC1)N1CCCCC1", "O=C(NC1CCN(c2ncc(Cl)cn2)CC1)c1ccc(Cl)nc1", "NC(=O)c1nnsc1C(=O)N1CCN(C2CCCCC2)CC1", "Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cn1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "C[C@@H](Sc1ccc(Cl)cc1)C(=O)N[C@H]1CC12CCOCC2", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "Cn1nccc1C(=O)N1CCC(Oc2ccc(Cl)cc2Cl)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)nc1Cl", "O=C(Nc1ccc(F)cc1)C(=O)Nc1cnc(Cl)cn1", "O=C(c1ccc([N+](=O)[O-])cc1F)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1cc(C)nc(NCc2ccc(N3CCCCC3)cc2)n1", "Clc1ccc(OCC2CCCCC2)cc1Cl", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnns2)CC1", "Cc1ncccc1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1ccc(Cl)c(C[NH+]2CCN(Cc3nnc(C)o3)CC2)c1", "CCc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnn2c1CCCC2", "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1ccc(Cl)nn1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cc1nc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "CCCc1nnc(-c2ccc(C(=O)N3CCC[C@H](C)C3)cc2)s1", "O=C([O-])N1CCN(C(=O)c2ccc(-c3nn[n-]n3)nc2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cn[nH]n2)CC1", "O=C(Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1)c1cccs1", "O=C(c1cccnc1F)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)nc3)CC2)nn1", "C[C@@H]1CCN(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "O=C(Nc1ccc(-n2cnnn2)cc1)c1cnc2sccc2c1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(O[C@H]2CCCN(C(=O)c3ccnnc3)C2)c(Cl)c1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)nc1Cl", "O=C(c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(Cl)cc1Cl", "CC[C@@H]1CCCC[C@H]1C(=O)NCc1nnc(C)s1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)N1CCCC[C@H](O)C1", "O=C(Nc1ccc(N2CCCC2)cc1)c1ccc2nn[nH]c2n1", "O=C(Nc1ccccc1)c1cc2cccnc2s1", "CSc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "CSc1cnc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1", "O=C(c1ccncc1Cl)N1CCC(Oc2cccc(Cl)c2)CC1", "O=C(c1cnn(Cc2cccnc2)n1)N1C[C@H]2CCCC[C@@H]2C1", "Cc1cc(NCc2ccc(N3CCOCC3)nc2)nc(C)n1", "Clc1ccc(CNc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1csc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)n1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)cn1", "C[C@@H]1CSCCN1c1ccc(NC(=O)c2ccc(Cl)cn2)cc1", "CC(C)c1nsc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)n1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)nc1", "O=C(NN1CCN(c2nc3ccccc3s2)CC1)c1cccs1", "Cn1cc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cn1", "Cc1ccc(NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "O=C(c1ccc(Cl)nc1)N1CCN(C(=O)c2cccs2)CC1", "O=C(c1ccc(Cl)cn1)N1CCN(CCc2ccccc2)CC1", "Cc1cccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)n1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "Clc1cc(NCc2ccc(N3CCOCC3)nc2)cnc1Cl", "Cn1nccc1-c1noc(-c2cccc(CN3CCOCC3)c2)n1", "O=C(c1ncncc1Cl)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "O=C(Nc1nnc([C@H]2CCCCO2)s1)c1ccc2c(c1)OCC2", "O=C(NCCc1ccc(Cl)nc1)c1cc(Cl)c(Cl)cc1Cl", "Cc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N3c2ccc(Cl)cc2)cn1", "Cc1cc([C@@H](C)NC(=O)c2ccc(Cl)cc2Cl)ccc1F", "CC(=O)N1CCN(C(=O)c2ccc(-n3nnnn3)cc2)CC1", "CN1CCC[NH+](CC(=O)NCc2ccc(Cl)c(Cl)c2)CC1", "Cc1nc2ccc(N3CC[NH+](Cc4ccc(Cl)c(Cl)c4)CC3)nc2s1", "CC(C)SC1CCNCC1", "CC(C)c1ccccc1", "Nc1nccnc1NC(=O)N1CCC(c2ccc(Cl)cc2)CC1", "C[C@@H]1CCCN(C(=O)Nc2ccc(N3CCNC3=O)cc2)C1", "COc1cc(C(=O)N2CCC(c3ccc(Br)cn3)CC2)ncn1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c2c(n1)CCCC2", "Cn1ncc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "COc1ccc(-c2nn(C)cc2Nc2ccc(Cl)cn2)cc1", "Cn1nnnc1-c1ccc(NC(=O)c2ccc(F)cc2Cl)cc1", "Fc1cccc(C[C@H]2CCC[NH+](Cc3ccc(Cl)nc3)C2)c1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)s1", "CC(C)[C@H](O)CS", "Clc1ccc(-c2nnco2)cc1", "CSc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c2ccccc2n1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnsn2)CC1", "COc1ccnc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1", "C[C@@H]1CCC[C@@H]([NH2+]C[C@@H]2CCCC[C@H]2c2ccc(Br)cc2)C1", "c1cc(N2CCOCC2)ncc1C[NH+]1CCN(C2CCCC2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "C[C@H](CCc1ccc(Br)cc1)NC(=O)c1ccc(Cl)cn1", "O=C(Nc1nc2cccnc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1cc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)sn1", "C[C@@]1(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)CC[NH2+]C1", "Cn1ccc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)n1", "Cc1cc(CNc2ccc(N3CC[NH2+]CC3)nn2)cc(C)n1", "C[NH+]1CC[C@H]2CN(C(=O)NCc3ccnc(Cl)c3)C[C@@H]2C1", "C[C@@H]1CCC[NH+](C[C@@H](C)NC(=O)c2ccc(F)c(Cl)c2)C1", "O=C(C1CCC1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1", "COc1ccc(N2CCN(C(=O)c3cnc(Cl)nc3)CC2)cc1", "CC1CCN(c2ccc(C(=O)N3CCC(C[NH3+])CC3)cn2)CC1", "C[C@@H]1CC[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "Clc1ccc(CN2CCN(c3nnc(C4CC4)s3)CC2)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2cccnc2)CC1", "Cc1ccc(C2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cn3)CC2)nn1", "O=C(c1ccc(F)nc1)N1CCN(Cc2ccccc2Cl)CC1", "Cc1cnc(-c2csc(C(=O)Nc3ccc(Cl)cc3)n2)s1", "COc1ccc(-c2nnc(S)n2Cc2ccc(Cl)cc2)cc1", "CCc1nnc(C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)s1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@H]([NH+]2CCOCC2)C1", "CC(C)N1CCC[C@H](C(=O)N2CCN(c3ncccn3)CC2)C1", "COc1cccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)c1", "Cc1nnc(CC(=O)Nc2ccccc2)s1", "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(Cl)cc4)ncc3C2)cn1", "C[C@H]1CN(Cc2ccc(N)nn2)CC[NH+]1Cc1ccccc1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1"], "t_gen": 41.123, "t_surrogate": 0.0, "t_oracle": 41.123, "t_ddpp": 4.517, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1300, "cumulative_ddpp_steps": 2600, "wall_sec": 2430.844, "elapsed_sec": 45.641}
{"epoch": 52, "f_star": 0.34435194730758667, "n_oracle_calls": 6572, "epoch_fa_scores": [-1.426253080368042, -0.6458718776702881, -1.263843297958374, -0.8165197372436523, -1.407060980796814, -1.4999914169311523, -0.19445639848709106, -1.6796704530715942, -0.8096530437469482, -1.6163616180419922, -0.8259580731391907, -0.522100031375885, -1.734244465827942, -0.4656149744987488, -0.7412356734275818, -1.7359730005264282, -0.3326336145401001, -0.21091678738594055, -0.6685132384300232, -0.5364626049995422, -0.9905770421028137, -0.6329261064529419, -0.991326093673706, -0.28855612874031067, -0.9200804233551025, -0.6869235634803772, -0.6458485722541809, -0.5653216242790222, -0.9078018069267273, -1.0931583642959595, -0.7276721000671387, -0.9511321783065796, -0.8080616593360901, -1.3321020603179932, -1.4595247507095337, -0.8851319551467896, -0.9717373251914978, -0.736044704914093, -1.2468926906585693, -0.8390376567840576, -0.9816635847091675, -0.3851383626461029, -0.9623531103134155, -0.5595327019691467, -0.42090779542922974, -1.3904627561569214, -0.7068723440170288, -0.8213896155357361, -0.9741289615631104, -0.9225611090660095, -0.793823778629303, -0.08014249056577682, -1.4621790647506714, -0.4986071288585663, -0.683104932308197, -0.32080501317977905, -0.73671555519104, -0.6150486469268799, -1.2844107151031494, -0.5479697585105896, -0.45682355761528015, -0.34643319249153137, -0.660973310470581, -0.5632883906364441, -0.40976008772850037, -0.6321286559104919, -1.6243202686309814, -1.1324083805084229, -0.6213316917419434, -0.45387980341911316, -1.079299807548523, -1.256567120552063, -1.0915131568908691, -0.6427457928657532, -1.7459464073181152, -0.2676456570625305, -0.6776054501533508, -0.6366767287254333, -0.4464065730571747, -0.9681877493858337, -0.8602104783058167, -0.4091808497905731, -0.7479835152626038, -0.5393093228340149, -0.726120114326477, -0.7012587785720825, -0.860407829284668, -0.6907029747962952, -1.5356221199035645, -0.9570907950401306, -1.2460269927978516, -0.9331672191619873, -0.7395564317703247, -0.6581908464431763, -0.5583863258361816, -0.40582558512687683, -0.5321929454803467, -0.5061121582984924, -0.4955371916294098, -0.7238568067550659, -0.8018510937690735, -0.8288514018058777, -0.27395519614219666, -1.0871771574020386, -0.13869880139827728, -0.6744807958602905, -0.3381431996822357, -0.9413455724716187, -0.15934640169143677, -0.4229629337787628, -0.8079177737236023, -0.43435436487197876, -1.1507947444915771, -0.779393196105957, -0.6359596252441406, -0.592013955116272, -0.1488933563232422, -0.6635083556175232, -1.3075450658798218, -0.592631459236145, -0.9105496406555176, -0.6567659378051758, -0.8938702940940857, -0.814976692199707], "epoch_fa_smiles": ["CC1(C)CC[C@@H]([NH+]2CC(CNC(=O)C3CCCC3)C2)C1", "Cc1nnc(Nc2ccc(NC(=O)c3n[nH]nc3C)cc2)s1", "Cn1ncc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)n1", "CC(C)c1nnc(N2CC[C@@H](NC(=O)c3cncnc3)C2)s1", "Cn1cc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cn1", "Clc1ccc(-c2nn[n-]n2)nc1", "O=C(Nc1nnnn1-c1ccc(Cl)cc1)c1cc2ccc(Cl)cc2s1", "CNC(=O)c1ccc(F)c(F)c1", "Cc1nnc(CNC(=O)c2cnc(N3CCOCC3)nc2)s1", "Cc1ccc(C(=O)NCC2CCOCC2)nn1", "Cc1ccc(CCC(=O)N2CCN(C(=O)c3ccc(F)cn3)CC2)cc1", "Cc1ccc(C(=O)N2CCN(c3ccc(-c4ccccc4)nn3)CC2)nn1", "CC1(CNC=O)CC[NH+](C(C)(C)C)CC1", "C[C@@H]1CCc2sc(C3CCN(C(=O)NC4CCCCC4)CC3)nc2C1", "O=C(NCc1ccc(Cl)nc1)c1ccc(-c2nn[n-]n2)nc1", "O=CNC1CCN(Cc2ccncc2)CC1", "Cc1cc2c(N3CCC(NC(=O)c4cnn(C)c4)CC3)ncnc2s1", "Cc1nc(C)c(C)c(N2CCC(NC(=O)c3ccc(Cl)cc3)CC2)n1", "Cc1ccc(CN2CCN(C(=O)c3nc4n(n3)CCCC4)CC2)cc1", "Cn1ncnc1C(=O)NCc1nnc(-c2cccc(Cl)c2)s1", "O=C(NCc1nc(-c2ccc(Cl)cc2)no1)C1CCNCC1", "CC(=O)N1CCN(C(=O)NCc2ncc(Cl)cc2Cl)CC1", "CS(=O)(=O)c1ccc(N2CCN(C(=O)Nc3ncccn3)CC2)cc1", "Cc1ccc(C(=O)N2CCN(c3nc(-c4ccccc4)sc3C)CC2)nn1", "CC[NH+]1CCN(CC2CN(C(=O)c3ccc(Cl)nc3)C2)CC1", "Cc1ccc(C(=O)N2CCN(c3ncc(-c4cccnc4)cn3)CC2)cc1", "Cc1[nH]nc(C(=O)NCc2ccc(-c3nn[n-]n3)cc2)c1C", "Cc1nc2ccc(NC(=O)CCc3ccc(Cl)c(Cl)c3)cc2[nH]1", "O=C(NC1C[NH+](CC2CCOCC2)C1)c1ncc(Cl)cc1F", "O=C(N[C@H]1CC[NH+](Cc2ccccc2)C1)c1ccc(Cl)nn1", "O=C(NCc1ncc(Cl)cn1)c1ccc(-c2nn[n-]n2)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)nc1", "O=C(Nc1ccc(Cl)nn1)c1ccc(OC2CCCC2)nn1", "O=C(NCc1ncccn1)N1CCC[C@@H](C2(O)CCCC2)C1", "Cc1cnccc1C(=O)NCC1C[NH+](CCC2=CCCCC2)C1", "Cc1csc(Sc2ccc(NC(=O)c3ncnn3C)cc2)n1", "CC(C)(C)C[NH+]1CC(CNC(=O)c2cncc(Cl)n2)C1", "O=C(NCc1ccc(Cl)cn1)N1CCC(c2nn[n-]n2)CC1", "Cc1ccc(CNC(=O)N2CC[NH+](C3CC3)CC2)nc1", "Cn1nncc1C(=O)NCc1cnn(-c2ccc(Cl)cc2)c1", "CC(C)n1cc(C(=O)N[C@H]2CCCC[C@H]2n2cccn2)cn1", "Cc1ccc(CN2CCN(C(=O)c3cc(Cl)c(Cl)cc3F)CC2)cc1", "Cc1ccc(CNC(=O)c2ccn(C3CCCCC3)n2)nn1", "Cc1ccc(N2CCN(C(=O)c3ccc(N4CCCCC4)nc3)CC2)nn1", "Cc1nc2c(s1)CC[C@H](NC(=O)c1cccc(-c3ncccn3)c1)C2", "CC1CC2(C1)CN(c1ccc(NC(=O)C3CCOCC3)cc1)CCO2", "C[C@@H](Cc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C(NCc1nnc(-c2ccc(Cl)cc2)s1)c1cnccn1", "CCCC[NH+]1CCC(NC(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)Nc1ccc(Cl)cn1", "O=C(NCc1ccc(Cl)nc1)N1CCC(c2nn[n-]n2)CC1", "C[C@@H]1CCc2nnc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)n2C1", "O=C(NCC1CCCC1)c1ccc(Cl)nc1", "O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc2c(c1)CCCN2", "O=C(NCc1nc(-c2cc(Cl)ccc2Cl)no1)c1cccs1", "Cc1ncc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)[C@H](C)C2)c(C)n1", "Cc1ccc(C(=O)NC2CCN(C(=O)[C@@H](C)CC(C)C)CC2)nn1", "CC(C)(C)NC(=O)N1CCN(c2nc3c(s2)CCCCCCC3)CC1", "O=C(CCCc1ccc(F)cn1)NCc1ccc(Cl)cc1", "O=C(NCCc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl", "O=C(Nc1ccc2c(c1)CCCC2)c1nnc(-c2ccc(Cl)cc2)s1", "Cc1ccc(C(=O)Nc2ccc(-c3nn(C)c4c3CCC4)cc2)nn1", "O=C(Nc1ccc2c(c1)CSC2)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nsc(C(=O)NCc2nc(-c3ccccc3C)n[nH]2)n1", "Cc1ncc(C(=O)Nc2nc3ccccc3n2-c2ccc(F)cc2)s1", "O=C1Cc2ccc(C(=O)Nc3nnc(-c4ccccn4)s3)cc2C1", "CC(C)(O)CC[NH+]1CCC[C@@H](NC(=O)NC(C)(C)C)C1", "COc1ccc(C(=O)NCc2ccc(Cl)nc2)cc1C", "O=C(N[C@@H]1CCN(c2ccc(F)c(F)c2)C1=O)c1ccc(Cl)cc1", "Cc1cnc(C(=O)Nc2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)s1", "O=C(Nc1ncn(Cc2ccc(Cl)cc2)n1)c1cccnc1", "O=C(NC1C[NH+](CC2CC=CCC2)C1)c1ccc(Cl)cn1", "C[NH+]1CCC[C@@H](C(=O)NCc2nc(-c3ccccc3)cs2)C1", "CCCC(O)=Nc1nnc(SCc2nnc(-c3ccc(Cl)cc3)o2)s1", "CC(C)[C@@H]1CCCN(C(N)=O)C1", "Cc1ccc(C(=O)N2CCN(C(=O)c3nc(C)c(C)s3)CC2)nn1", "COc1ccc(-c2nnc(NC(=O)c3n[nH]c(C)n3)s2)cc1", "CC(C)C[C@@H](C)C(=O)N1CCN(C(=O)Nc2ccc(Cl)cn2)CC1", "Cc1nc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)nc(C)c1C", "O=C(NCc1cccc(-c2nn[n-]n2)c1)c1ccc(Cl)cn1", "Cc1ncsc1CNC(=O)N1CCCC[C@H]1c1cnn(C)c1", "O=C(c1ccc(-c2ccc(Cl)cc2)nn1)N1CCN(c2ncccn2)CC1", "O=C(Cc1cccnc1)N1CCN(C(=O)c2ccc3ncsc3c2)CC1", "Cc1nsc(CC(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1", "Cc1nn(C)cc1C(=O)NCc1nnc(-c2ccncc2)s1", "Cc1nnc(CNC(=O)C2CCN(c3ncccn3)CC2)s1", "O=C(NCc1nnc(-c2ccccc2)s1)c1ccc(F)nn1", "O=C(NCc1nnc(C2CCCCC2)s1)c1ccc(Cl)cn1", "C[C@]1(NC(=O)C2CCOCC2)CC[NH+](CC2CCCCC2)C1", "Cc1noc([C@H]2CCCN(C(=O)NCc3ncccn3)C2)n1", "O=C(NCC1CC1)c1n[nH]c2c1CCCC2", "O=C(NCc1ccc(Cl)cc1)c1ncccc1-c1nc[nH]n1", "Cn1cc(C(=O)N2CCN(C(=O)Cc3ccc(Cl)cn3)CC2)cn1", "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1)c1ccc2c(n1)CCCC2", "Cn1nnnc1CNC(=O)c1cnn(-c2ccc(Cl)cn2)c1", "N#C[C@@H](N=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1", "O=C(c1cnccn1)N1CCN(c2ncc(-c3ccc(Cl)cc3)cn2)CC1", "Cc1nnc(CNC(=O)[C@H]2CCN(c3ncccc3Cl)C2)s1", "Cc1nnc(-c2ccc(C(=O)N3CCN(c4ncccc4F)CC3)cc2)o1", "C[C@H](Cc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C(NCc1cnc(Br)cn1)c1cnn(C2CCCCC2)c1", "O=C(Nc1ccc2c(c1)CCO2)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCC(c2nc(-c3ccccn3)no2)CC1", "Cc1ncc(C(=O)Nc2cccc(Oc3ncccn3)c2)s1", "Cc1cnc(N2CCC(NC(=O)c3ccc(Cl)c(Cl)c3)CC2)c(C)n1", "Cc1ccc(C(=O)N2CCN(C(=O)c3c[nH+]c4n3CCCC4)CC2)cc1", "Cn1nc(NC(=O)c2ccc(-c3ccc(Cl)cc3)nc2)c2c1CCC2", "CCCC[NH+]1CCC[C@@H](NC(=O)c2nnc(-c3ccccc3)s2)C1", "Cc1nc(NC(=O)c2ccc(Cl)nn2)sc1-c1ccc(C#N)nc1", "Cc1nnc(-c2ccc(NC(=O)c3ccc4c(n3)CCCC4)cc2)s1", "O=C(NCc1nnc(-c2ccc(Cl)cc2)s1)N1CCCCC1", "Cc1ccc(C(=O)N[C@H]2CCN(c3nc4ccc(F)cc4s3)C2)cn1", "O=C(N[C@@H]1CC[NH+](Cc2cccnc2)C1)c1ccc(Cl)cn1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1)c1ccc2c(c1)CCCC2", "Cn1c(C(=O)N2CCC([NH+]3CCOCC3)CC2)cnc1-c1ccc(F)cc1", "O=C(Nc1ccc(Cl)nn1)Nc1nc(C2CCCCC2)ns1", "O=C(c1ncccc1F)N1CCN(c2nnc(-c3ccc(Cl)cc3)s2)CC1", "O=C(C1CCN(c2ccccn2)CC1)N1CCC(c2ccc(F)cc2)CC1", "Cn1cc(-c2nc3ccccc3s2)cn1", "O=C(c1ccc(N2CCOCC2)nn1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nnc(CNC(=O)c2ccc(N3CCCCC3)cc2)s1", "Cc1ccc(-c2cnc(N3CCN(C(=O)c4ccccn4)CC3)nc2)cc1", "Cc1cccnc1C[NH2+]C1CC[NH+](Cc2ccc(Cl)cn2)CC1", "Clc1cnc(Oc2cccc(NCc3ccncc3Cl)c2)cn1"], "t_gen": 44.898, "t_surrogate": 0.0, "t_oracle": 44.898, "t_ddpp": 5.253, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1325, "cumulative_ddpp_steps": 2650, "wall_sec": 2480.995, "elapsed_sec": 50.151}
{"epoch": 53, "f_star": 0.34435194730758667, "n_oracle_calls": 6696, "epoch_fa_scores": [-0.5570422410964966, -1.056383490562439, -0.503606915473938, -1.5580501556396484, -1.0587326288223267, -1.0189164876937866, -0.9100361466407776, -0.9248763918876648, -0.7048318386077881, -1.2401725053787231, -0.8324000835418701, -0.21157366037368774, -0.7202033996582031, -0.8838276863098145, -0.9323825836181641, -0.768320620059967, -0.40357956290245056, -1.032496690750122, -0.7903619408607483, -0.9387272000312805, -0.6776668429374695, -0.5010986924171448, -1.4864803552627563, -0.6402167677879333, -1.3231284618377686, -0.6703031063079834, -0.6016263961791992, -1.503175139427185, -0.804888129234314, -0.5449506044387817, -0.7646263241767883, -0.9208774566650391, -0.9603840112686157, -1.38617742061615, -0.554531991481781, -0.6135666370391846, -0.6961439847946167, -0.04725652188062668, -0.587006151676178, -0.8580770492553711, -0.7414595484733582, -0.8494366407394409, -0.698611855506897, -0.8094261288642883, -0.8314831256866455, -0.7649946212768555, -0.7424256205558777, -1.0068159103393555, -0.8152129650115967, -0.9390779733657837, -1.431641936302185, -0.7482222318649292, -0.6092122197151184, -0.6347326636314392, -0.7814543843269348, -1.059620976448059, -0.6432790160179138, -0.6971908807754517, -0.72777259349823, -0.5580868721008301, -0.575359582901001, -0.9888801574707031, -0.7386887669563293, -0.5644742250442505, -0.8766487836837769, -0.7382007837295532, -0.8865517973899841, -1.050691843032837, -0.7197834253311157, -0.4282197654247284, -0.6125921607017517, -0.8159686923027039, -0.7249584794044495, -0.9446374773979187, -0.7728269100189209, -0.8470258712768555, -1.1587289571762085, -0.7446376085281372, -0.3755074441432953, -0.7285758852958679, -1.0991363525390625, -0.668367326259613, -0.4509020149707794, -0.7451823949813843, -1.219125747680664, -1.0325372219085693, -0.8446959853172302, -0.8113404512405396, -0.41176170110702515, -0.9033700823783875, -1.1030007600784302, -0.5643599033355713, -0.18746912479400635, -0.8695465922355652, -0.5566406846046448, -0.5897879004478455, -0.7766481637954712, -0.6830063462257385, -0.7030395269393921, -0.6294497847557068, -0.9027015566825867, -0.6475719213485718, -0.9450973272323608, -1.0736523866653442, -0.8403294086456299, -0.7451613545417786, -0.3563954532146454, -0.29729822278022766, -0.779627799987793, -0.5464590787887573, -0.8791124224662781, -0.7248991131782532, -0.4470503628253937, -0.636257529258728, -0.9774053692817688, -0.783538818359375, -1.2080304622650146, -1.2837929725646973, -0.7109888792037964, -0.6787288188934326, -0.13518159091472626, -0.4736274778842926, -0.9555556178092957, -0.7568703889846802], "epoch_fa_smiles": ["Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(C[C@@H](F)c1ccc(Br)cc1)NCc1ccc(Cl)cc1", "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CCc2ccc(F)cc2C1", "O=S(=O)(Cc1ccc(Cl)nc1)NCC[NH+]1CCCCC1", "C[C@@H]1CCCN(C(=O)Nc2ccc(N3CCSC3=O)cc2)C1", "COc1ccc(C(=O)NCc2nnc(Cl)s2)cn1", "Clc1ccc(COC2CCN(c3ncc(Cl)cn3)CC2)cc1", "Cc1csc(CNC(=O)CCn2nnc3ccccc32)n1", "COc1ccc(NC(=O)[C@@H]2CCSc3cc(Cl)ccc3C2)cn1", "CCc1nnc(Cc2ccc(NC(N)=O)cc2)s1", "CNc1ccccc1C(=O)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2c(n1)CCCC2", "CCc1ccc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)nn1", "O=C(Nc1ccc(Cl)nc1)N1CCN(CC(F)(F)F)CC1", "CC1(C(=O)NC2CCN(c3ccc(Cl)nn3)C2)CCCC1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "Cc1n[nH]nc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C([C@H]1C[C@@H]1C1CCCCC1)N1CCC([NH+]2CCCCC2)CC1", "Nc1nccnc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "Cc1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "O=C(c1nccnc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1nnc(N2CCN(C(=O)c3ccc4c(c3)C[C@H](C)O4)CC2)s1", "O=C(CCc1ccccn1)N[C@H]1CCC[NH+](C2CCOCC2)C1", "CC(C)N1CCN(c2nnc(Nc3ccc(Cl)cc3)s2)CC1", "Cc1nnc(-c2ccc(Cl)cc2)s1", "O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(F)c(F)c1", "O=S(=O)(NC1CCN(c2nnc(Cl)s2)CC1)c1ccc(Cl)cc1", "O=C(Cc1ccc(Br)cc1)NCC(=O)N1CCCCC1", "Cc1nc(C(=O)NC2CC[NH+](CC(C)(C)[NH3+])CC2)c(C)s1", "CC(C)C(=O)N1CCC(C(=O)Nc2ccc(Cl)nc2Cl)CC1", "C[C@@H]1CCC[C@@H](NC(=O)N2CCC(c3ncccc3Cl)CC2)C1", "Cc1nc([C@@H]2CCCN(C(=O)NCCC(C)(C)C)C2)n[nH]1", "COc1ccc(C(=O)Nc2ccc3c(n2)C[C@@H](C)C3)cn1", "COc1ccc(NC(=O)N2CCC[C@H](C3CCOCC3)C2)cc1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cn1", "CC1CC[NH+]([C@H]2CCCN(C(=O)Nc3nccnc3Cl)C2)CC1", "CSc1ccc(C(=O)N2CCC[C@@H](c3ccc(F)cc3)C2)nn1", "O=C(c1ccc(Cl)c2nccnc12)N1CCN(c2ccc(Cl)cn2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)nn1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ccccc2Cl)CC1", "C[C@H]1[C@H](C)CCC[C@H]1NC(=O)c1ccc(N2CCSCC2)nc1", "Cc1nnnn1-c1ccc(C(=O)N[C@H]2CC23CCCCC3)cc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@@H]([NH+]2CCCCC2)C1", "CCc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)nn1", "Cc1ncccc1NC(=O)[C@H]1CCCN(c2ccc(Cl)cn2)C1", "CSc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "O=C(NCc1ccc(Br)c(Cl)c1)N1CC[NH+]2CCC[C@@H]2C1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3cccnn3)CC2)cn1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nn1", "Cc1ccc(C(=O)N[C@@H]2CCC[NH+]([C@@H]3CCCC[C@@H]3C)C2)cn1", "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)nn1", "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(F)cc2)s1", "Nc1ncccc1C(=O)N1CCC(Nc2ncc(Cl)cn2)CC1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)cn3)C2)s1", "Cc1nnccc1C(=O)NC1CC[NH+]([C@@H]2CCC[C@@H](C)C2)CC1", "O=C(NC1CC[NH+](C2CCCC2)CC1)c1cccc2c1CCO2", "O=C(Nc1ccc(Cl)cc1)C1CCN(c2nccnc2Cl)CC1", "Clc1ccc(CNc2nnc(Cl)nc2-c2ccncc2)cc1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nnc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)s1", "O=C(Nc1nc(C2CC=CCC2)ns1)c1ccc(Cl)cc1Cl", "C[NH+](C)C1CCN(C(=O)c2ccc(-c3ncccn3)cc2)CC1", "Cc1nccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncnnc2Cl)CC1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "Cc1nccnc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1F", "O=C(Cc1ccc(Br)cc1)Nc1ncnc(C(=O)[O-])n1", "O=C(Nc1ncccc1Cl)N1CCN(c2cccc(Cl)c2)CC1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)nn1", "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cn3)C2)s1", "C[C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Br)cn2)CC1", "O=C([C@H]1CCCC2(CC[NH2+]CC2)C1)N1CCN(c2ccc(Cl)cn2)CC1", "C[C@H](c1ccccc1)[NH+]1CCN(C(=O)c2cncc(Cl)c2)CC1", "Cc1nnc(NC(=O)[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "CC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)C1", "CSc1ccc(NC(=O)C2(O)CCCc3ccccc3N2)cc1", "COc1ccc(-c2nnc(Sc3ccc(Cl)c(Cl)c3)o2)cc1", "O=C(C1COc2ccc(Cl)cc2C1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)C[C@@H](C)[NH+]1CCC(NC(=O)c2cnn(C)c2)CC1", "CSc1nccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1", "O=C(Nc1nc(-c2cccc(Cl)c2)ns1)c1ncc(Cl)s1", "O=C(Nc1ccc(N2CCOCC2)nn1)c1ccc(F)cc1Cl", "Cc1cccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)n1", "Cc1nsc(NC(=O)c2ccc(Cl)nc2)n1", "O=C(N[C@@H]1CCO[C@H]1C1CCCCC1)c1n[nH]c2c1CCCC2", "C[NH+]1CCC[C@@H](C(=O)N[C@@H]2CCCN(c3ncccc3Cl)C2)C1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)nn1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "C[C@@H]1C[NH+](CCNC(=O)c2ccc(F)cc2Cl)C[C@H](C)O1", "O=C(Nc1nc2ccccc2s1)c1cccnc1-c1nn[n-]n1", "Cc1nc2c(cc1C(=O)N1CCN(c3ccc(Cl)cc3)CC1)CCCC2", "CC1(NC(=O)c2ccc(F)nn2)CC[NH+](C2CCCCC2)CC1", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2nccnc2Cl)CC1", "Cc1nc(C(=O)N2CCN(Cc3ccccc3F)CC2)c(C)s1", "O=C(c1cccnc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1", "COc1ccc(C2CCN(C(=O)c3nc(C)sc3C)CC2)cc1", "C[C@@H]1CCC[C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)nn2)C1", "C[C@H]1CCn2c(CNC(=O)c3ccc(Cl)nc3)nnc2C1", "O=C(Nc1ccc(Cl)nc1)N1CCN(CC(F)(F)F)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3nccnc3Cl)cn2)CC1", "O=C(c1ccccc1)N1CCN(c2ncc(C3CC3)cn2)CC1", "COc1ccc(N2CCN(C(=O)[C@@H]3CCC[C@H]([NH3+])C3)CC2)cc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1nnc([C@@H]2CCC[C@@H]2NC(=O)c2ccc(F)cc2)s1", "Nc1cc2ccccc2nc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c2ccccc2n1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "CCn1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c(C)n1", "CCc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nn1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cc1nnsc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)nn1)N1CCN(Cc2ccccc2Cl)CC1", "CC(C)(C)CN1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cn2)CC1", "COc1cccc(C(C)(C)C(=O)Nc2ccc(Cl)cc2)c1", "CSc1ccc(NS(=O)(=O)c2ccc(CC#N)nc2)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CCC(C[NH+]2CCCCC2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCCN(Cc2ccncn2)C1", "O=C(c1cccc2ccc(F)nc12)N1CCN(c2cnc(Cl)cn2)CC1", "O=C([C@H]1COc2ccc(Cl)cc2O1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ccccc1S)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cn2)CC1"], "t_gen": 41.038, "t_surrogate": 0.0, "t_oracle": 41.038, "t_ddpp": 4.821, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1350, "cumulative_ddpp_steps": 2700, "wall_sec": 2526.855, "elapsed_sec": 45.859}
{"epoch": 54, "f_star": 0.34435194730758667, "n_oracle_calls": 6820, "epoch_fa_scores": [-0.4464830160140991, -0.828197181224823, -1.2845988273620605, -0.4357164800167084, -0.5609247088432312, -1.409677505493164, -0.6407977938652039, -0.6793808341026306, -0.47768768668174744, -0.14663541316986084, -0.8063065409660339, -0.533132016658783, -0.7603332996368408, -0.2418326437473297, -0.5616891384124756, -0.5776048302650452, -0.6689794063568115, -0.6093581914901733, -0.9669422507286072, -0.876767635345459, -1.527064323425293, -0.8224769830703735, -0.889153003692627, -0.5538584589958191, -0.8926619291305542, -0.58323073387146, -0.7237033843994141, -0.9965576529502869, -0.7639753818511963, -1.1119745969772339, -1.1302735805511475, -0.7801578640937805, -0.29655346274375916, -0.48303765058517456, -0.8109381794929504, -0.4999020993709564, -0.7641295790672302, -0.9905882477760315, -0.5672685503959656, -0.6170250773429871, -1.0426751375198364, -0.7784593105316162, -0.6834583878517151, -0.7700552344322205, -0.8349704742431641, -1.0567476749420166, -0.6932263970375061, -0.6345955729484558, -0.6028845310211182, -0.7105429172515869, -0.4648515284061432, -0.5970169305801392, -1.1845855712890625, -0.49494096636772156, -0.8782621622085571, -0.39428165555000305, -0.4068416655063629, -0.809397280216217, -1.2447316646575928, -0.8226286172866821, -0.8649576306343079, -0.5371749401092529, -0.3963426649570465, -0.5738199949264526, -0.751453161239624, -0.9722040891647339, 0.09609755873680115, -1.0584375858306885, -0.8370307087898254, -0.867028534412384, -1.1085625886917114, -0.5610030889511108, -0.6027019023895264, -0.5478823781013489, -0.849736213684082, -0.7347962856292725, -1.1467148065567017, -0.4201323390007019, -1.1277496814727783, -0.5895721316337585, -1.0698270797729492, -0.808822512626648, -1.5873130559921265, -0.6878632307052612, -0.8128342032432556, -0.9923391342163086, -1.0863041877746582, -0.9346323013305664, -0.6034876108169556, -1.3711001873016357, -0.5348570942878723, -0.7375383973121643, -1.0603195428848267, -0.8049200773239136, -0.7086512446403503, -0.5474696159362793, -0.5599815249443054, -0.630158007144928, -0.47283920645713806, -0.6572020053863525, -0.8218765258789062, -1.918358564376831, -0.9696138501167297, -0.8821365237236023, -1.052869439125061, -1.2670652866363525, -0.5455926060676575, -0.6910934448242188, -0.8372589945793152, -0.5999728441238403, -0.7693928480148315, -0.6481671929359436, -0.9647157192230225, -0.785271406173706, -0.30591657757759094, -0.2488284707069397, -0.4348190128803253, -0.8101865649223328, -0.8141828775405884, -0.7554760575294495, -0.9855937361717224, -0.9324469566345215, -0.7790817618370056, -1.7563918828964233], "epoch_fa_smiles": ["Nc1nc(-c2ccc(Cl)cc2)nnc1CSC1CCSCC1", "C[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "C[C@@H]1CN(Cc2ccc(Cl)cc2)CC[NH+]1Cc1ccccc1", "Cc1c(C(=O)Nc2nnc(-c3cccs3)s2)sc2ccccc12", "Cc1nc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)ns1", "Cc1ccc(C(=O)NCC(=O)N2CCC[C@@H](C)C2)cc1", "O=C(C[C@@H]1CCOc2ccc(Cl)cc21)NCc1ccnc2ccccc12", "O=C(Nc1nc2ccccc2s1)c1nnc(N2CCOCC2)s1", "CC[NH+]1CCC(NC(=O)Cc2c(Cl)cc(Cl)cc2Cl)CC1", "O=C(C(O)=Nc1ccc(Cl)cc1)N1CCN(c2nnc3cc(Cl)ccn23)CC1", "Cc1cc(Br)cnc1NC(=O)c1ccc(-c2cccnc2)cc1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1I", "O=C(Nc1nc2ccccc2s1)c1snnc1C1CCCCC1", "CC(C)(C)c1nnc(C(=O)Nc2nc3ccccc3s2)s1", "Nc1ccc(C(=O)NCc2cnc3n[nH]nc3c2)cc1F", "CCc1cnc([C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)n1C", "Clc1ccc([C@@H](Nc2ccc(Br)cn2)c2ccccc2)cc1", "c1cnc(N2CCN(Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "C[NH+]1CCN(CCC(=O)NCCc2ccc(Cl)cc2)CC1", "Cc1nnccc1C1CCN(C(=O)NCc2cccnn2)CC1", "CC(C)c1ccc(NC(=O)Cc2c(Cl)cccc2Cl)cc1", "CC[NH+]1CCN(C(=O)COc2c(Cl)cc(Cl)cc2Cl)CC1", "Cc1ccc([C@@H](C)CNC(=O)C[C@H]2CC(=O)Nc3ccccc32)cc1", "O=C(Nc1nnc(C2CCCCC2)s1)c1nc2ccccc2s1", "Cc1nnc(SCC(=O)Nc2cnc3ccccc3n2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCSCC1", "CN1CCC(NCC2CCN(c3nccc(Cl)n3)CC2)CC1", "O=C(Cc1ccccc1Cl)N1CCN(Cc2ccccn2)CC1", "Fc1cc(C[NH2+]C2CCN(c3ccccc3)CC2)ccc1Cl", "Clc1ccc(CNc2ccc(N3CCCCC3)cn2)cc1Cl", "Cc1ncc(C(=O)N2CCN(C(=O)c3snnc3Br)CC2)s1", "CCc1noc(C2CCN(C(=O)c3ncc(Cl)cc3C)CC2)n1", "O=C(N[C@@H]1CCC[C@H]1c1nc2ccccc2s1)c1ccccn1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(Cl)nc1", "Clc1ccc(OCC2CCN(c3ncc(Cl)nn3)CC2)cc1", "C[C@@H]1CCC[NH+](CC(=O)NCc2n[nH]c3c2CCCC3)C1", "CC(C)(C)c1nsc(C(=O)Nc2nc3ccccc3s2)n1", "O=C(Nc1nc2ccccc2s1)c1nnn(C2CCCCC2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCCCC1", "C[C@@H]1CCN([C@]2(C)CCN(C(=O)C(=O)c3ccc(Cl)cc3)C2)C1", "O=C(Nc1ccc(Cl)nc1Cl)N1CCC([NH+]2CCOCC2)CC1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ccccc2Cl)CC1", "c1nnc(-c2ccc(Nc3ccc(N4CCSCC4)cn3)cc2)s1", "Clc1ccc(C[NH+]2CCN(Cc3ccccn3)CC2)cc1Cl", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)nc1Cl", "Nc1cc(C(=O)Nc2nnc(-c3cccs3)s2)ccc1Cl", "Cc1cnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1cnc(N2CCC(NC(=O)c3ccc(Cl)nc3)CC2)cn1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(C(=O)Nc2csc(-c3ccc(Cl)cc3)n2)s1", "Cc1nc(-c2nn[n-]n2)sc1C", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1cccnc1Cl", "CC(C)(C)C[NH+]1CCC(NC(=O)c2ccc(Cl)nn2)CC1", "Cn1nccc1C(=O)NC1CCN(c2ncc(Cl)cc2Cl)CC1", "Cc1ncc([C@H]2CCC[C@H]2NC(=O)c2nc(C)sc2C)s1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)cc1Cl", "O=S(=O)(Cc1ccc(Br)cc1)NCc1ccc(Cl)cn1", "Clc1cnc(NC2CC[NH+](Cc3ccc(Cl)nc3)CC2)nc1", "CC(C)(C)n1cc(C(=O)Nc2nc3ccccc3s2)cn1", "CC(C)(C)c1nsc(C(=O)Nc2nc3ccccc3s2)n1", "Clc1cnc(N2CCOCC2)nc1NCc1nc2ccccc2s1", "O=C(Nc1nsc(C2CCCCC2)n1)c1nc2ccccc2s1", "Cc1nnsc1CNC(=O)CN1c2ccccc2C1(C)C", "CC(C)(C)[C@H]1C[C@@]2(CCO1)C[NH+](Cc1nc3ccccc3s1)CCO2", "N#CCn1c(-c2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)c(Cl)c1", "Clc1ccc(CNc2ccc(N3CCOCC3)nc2)cc1Cl", "Clc1ccc(CNc2ccc(C3CCNCC3)cc2)cc1Cl", "C[C@@H](Cc1ccc(Cl)cc1)NCc1ccc(Cl)c(Cl)c1", "O=C(NCc1cnc2[nH]ncc2c1)N1CCC2(CC1)CC2", "Cc1c(NC(=O)c2ccc(Cl)cc2F)nnn1-c1ccccc1", "Nc1nc(-c2ccccc2)nnc1SCc1ccc(Cl)nn1", "Cc1nc(NCc2ncccn2)nc(-c2ccc(Cl)cc2)n1", "CN(C)c1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1", "Nc1nc(F)cnc1C(=O)Nc1ccc(-c2ccccn2)cc1", "[NH3+][C@@H]1CCCC[C@H]1CNC(=O)Cc1csc2ccccc12", "O=C(Cc1c[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)nc1", "Cc1nnc(-c2csc(C(=O)Nc3ccc(Cl)cc3)n2)s1", "Clc1ccc(C[NH+]2CCN(Cc3ccccn3)CC2)cc1Cl", "O=C(CSc1ccc(Cl)cn1)N1CCN(c2ncccn2)CC1", "O=CN1CCN(Cc2cccnc2Cl)CC1", "Cc1[nH]cnc1C(=O)N1CCN(C(=O)c2ccc(Cl)s2)CC1", "CS(=O)(=O)c1ccc(NC(=O)Cc2c(Cl)cccc2Cl)nc1", "O=C(C(O)=Nc1ccc(Cl)cc1)N1CCN(Cc2ccncc2)CC1", "Clc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Cl", "Clc1ccc(CNc2ccc(N3CCOCC3)cn2)cc1Cl", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(O)CN1CCC(NC(=O)c2ccc(Br)cn2)CC1", "O=C(Nc1nnc(C2CC[NH2+]CC2)s1)c1nc2ccccc2s1", "CC(C)(C)n1cc(C(=O)Nc2nc3ccccc3s2)nn1", "O=C(CCCCC1CCSCC1)NCc1nc2ccccc2s1", "O=C(Nc1nc2ccccc2s1)c1ccn(C2CC[NH2+]CC2)n1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nc3)CC2)nn1", "Cc1ncc(-c2nnc(NC(=O)c3ccc(Cl)nc3)s2)s1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1cc(Cl)ccc1NC(=O)N1CCC(c2nnnn2C)CC1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cc1nnc(CNC(=O)N2CCSC3(CCCC3)C2)n1C", "CC(=O)NCC1(C)CCOCC1", "O=C(Nc1ccccn1)c1ccc(N2CCC(Cl)C2=O)cc1", "Cc1nc(N)ccc1C(=O)Nc1ccc(-c2ccccn2)cc1", "O=C(C[C@H]1CCCN(c2ncccn2)C1)Nc1ccc(Cl)cc1", "C[NH+]1CCC[C@@H](CNC(=O)Cc2cc3ccccc3s2)C1", "Cc1cn(-c2ccc(Cl)cc2)nc1C(=O)Nc1cncnc1C", "Cc1nsc(NC(=O)c2cn(-c3ccc(Cl)cc3)nn2)n1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)cc3)C2)s1", "Cc1csc(-c2ncc(NC(=O)c3ccc(Cl)nc3)s2)n1", "Cc1nc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)n(C)n1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ncccc2Cl)CC1", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)cn1", "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "N#Cc1ccc(N2CCN(c3nnc(-c4ccccc4)s3)CC2)nc1Cl", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cn2)CC1", "OC(CN1CCN(c2ccccc2)CC1)=NCCc1ccc(Cl)c(Cl)c1", "CC(=O)c1ccc(C(=O)N2CCN(c3nncs3)CC2)cn1", "Cn1nnnc1-c1ccc(Sc2nnc(-c3ccccc3)o2)cc1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nc[nH]n3)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1", "O=C(NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1", "Cc1ccc(Cl)c(Cl)c1"], "t_gen": 40.725, "t_surrogate": 0.0, "t_oracle": 40.725, "t_ddpp": 5.202, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1375, "cumulative_ddpp_steps": 2750, "wall_sec": 2572.782, "elapsed_sec": 45.927}
{"epoch": 55, "f_star": 0.34435194730758667, "n_oracle_calls": 6944, "epoch_fa_scores": [-1.0185366868972778, -0.48944351077079773, -0.6465321779251099, -0.5490397810935974, -1.8661116361618042, -0.6393420100212097, -1.7211987972259521, -0.8283448219299316, -1.1229408979415894, -0.46602657437324524, -0.9005134701728821, -1.161880612373352, -1.2141163349151611, -1.9683479070663452, -0.5017569661140442, 0.2019849270582199, -0.9087340831756592, -0.7078457474708557, -0.6944620013237, -0.8604041337966919, -1.4271454811096191, -1.7646301984786987, -0.7165005803108215, -0.8056448101997375, -1.2784743309020996, -0.8417448997497559, -0.8766509294509888, -0.8325040936470032, -0.8809249401092529, -1.2005914449691772, -0.7828432321548462, -0.9585368633270264, -0.6924501657485962, -1.0737590789794922, -0.7993988990783691, -0.3365294635295868, -0.8655035495758057, -0.2783014178276062, -1.6063776016235352, -1.8666234016418457, -0.7635873556137085, -1.3014931678771973, -1.350174069404602, -0.7528257966041565, -1.228488802909851, -1.3033077716827393, -0.8116499781608582, -0.7354033589363098, -0.8861624598503113, -0.5958577990531921, -0.6050381064414978, -1.524875283241272, -0.4281642735004425, -0.8130778670310974, -0.5991899371147156, -0.533490002155304, -0.8218795657157898, -1.0308334827423096, -0.722832977771759, -0.843138575553894, -1.1779756546020508, -1.2673288583755493, -0.8677653670310974, -0.7726374268531799, -0.7826616168022156, -1.2267193794250488, -0.6567232608795166, -0.6196677088737488, -0.8083692193031311, -0.2650591731071472, -1.650172233581543, -0.8136157393455505, -0.6657012104988098, -0.6208820939064026, -0.6488417983055115, -0.9399141073226929, -0.9391041398048401, -0.5242990255355835, -0.7171644568443298, -0.683981716632843, -0.8435055613517761, -0.801154375076294, -1.5298898220062256, -1.6716980934143066, -1.07789146900177, -1.0983158349990845, -0.9976592659950256, -0.9675266742706299, -0.5457519292831421, -0.4927830100059509, -0.32213982939720154, -0.715700089931488, -1.7470749616622925, -1.3508734703063965, -1.400505781173706, -0.928007960319519, -0.1951543092727661, -0.6745358109474182, -0.4131760895252228, -1.8752037286758423, -0.7963683605194092, -0.5089828968048096, -0.7545369863510132, -0.8397016525268555, -0.7795881628990173, -0.8428188562393188, -1.1132091283798218, -1.0149775743484497, -1.053869366645813, -1.1732357740402222, -1.6070358753204346, -1.4363031387329102, -0.7912694811820984, -0.6044099926948547, -1.2420237064361572, -0.6080893278121948, -0.5736945867538452, -0.9355164766311646, -1.6975332498550415, -1.4304417371749878, -1.2663272619247437, -0.4288478195667267, -1.302180290222168, -0.9607492089271545], "epoch_fa_smiles": ["CN(C)c1ccc(-c2nc(Cc3ccc(N)cc3)no2)cc1", "C[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2nnnn2C)CC1", "O=C(NCc1ncc(Cl)cc1Cl)c1ccc2c(c1)CCC2", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=CNCc1ccc(Cl)cc1", "O=C(Nc1ncccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "NC(=O)C(=O)Nc1ccc(Cl)cc1", "c1ccc(-c2csc(Nc3ncnc(N4CCOCC4)n3)n2)cc1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)nn1", "COc1ccccc1-c1c(N)ncnc1Nc1nc(C)ns1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1noc2ccccc12", "c1ccc(-c2noc(-c3ccc(CN4CCOCC4)cn3)n2)cc1", "CC(=O)C(=O)N1CCC(NCc2ccc(Cl)cc2)CC1", "O=CNCc1nccs1", "CSc1ncc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)nn1", "Fc1cc(-c2noc(Cc3nc4ccccc4s3)n2)c(F)c(F)c1F", "Cc1cncnc1CNC(=O)C(C)(C)c1ccc(Cl)cc1", "Cc1cc(C)nc(CNC(=O)[C@@H](C)c2ccc(Cl)cc2)n1", "O=C(NCc1ccc(Cl)cc1)c1nc2ccc(Cl)cc2s1", "CC(C)N1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1", "NC(=O)c1cc(-c2ccc(F)cc2)[nH]n1", "CC(=O)N1CCC[C@H](CC(N)=O)C1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)cc1", "Cc1ccc(CNC(=O)C(=O)N2CCS[C@@H](C)C2)cc1", "CS(=O)(=O)c1cccc(CN=C(O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)nn1", "O=C(Nc1ccc2[nH]cnc2c1)c1cccc(-c2nn[n-]n2)c1", "Cc1cnc(C[C@@H](O)CNC(=O)c2ccc(Cl)cc2Cl)s1", "C[C@H](C(=O)N1CC[NH+](C)CC1)c1cccc(Cl)c1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(F)cc3)c2)s1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2n(n1)CCCC2", "Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(S(N)(=O)=O)c1", "O=C(NCc1ccc(Cl)cc1)[C@@H]1CCCC[NH+]1C1CC[NH2+]CC1", "Cc1cccc(NCC2CCN(c3ncc(Br)cn3)CC2)n1", "Cc1n[nH]cc1C(=O)NC1CCN(c2ncc(Cl)cc2Cl)CC1", "Cc1ccc(NC(=O)CSc2nc3ccccc3s2)nn1", "O=C(NCc1ncc(Cl)cc1Cl)c1nc2c(s1)CCCC2", "O=C(CS)Nc1ccc(Cl)cc1Cl", "NCCc1ccc(Cl)cc1", "O=C(NCc1ccc(Br)cc1)c1nc2ccc(Cl)cc2s1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "CC(=O)NC(=O)c1ccc(CN=C(O)C2CCCS2)cc1", "Cn1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1", "C[NH+]1CCN([C@@H]2C[C@H]2c2ccc(Cl)cc2)CC1", "O=C(Nc1nc2ccccc2s1)c1cccnc1", "Cc1ccc(CN2CCN(C(=O)c3nccnc3Cl)CC2)cc1", "Cc1nnc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "C[NH+]1CCN(c2cnc(SCc3ccc(Cl)cc3)nc2)CC1", "Cn1nc(-c2ccc(Cl)cc2)nc1SCc1ccc(Br)cc1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CC(C)(Cc1ccccc1)C(=O)NCc1ccccc1Cl", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1F", "C[C@H]1CCCCN(C(=O)Nc2ccc(-c3nnnn3C)cc2)C1", "Cc1csc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)n1", "Fc1ccc(CSn2nnc(-c3ccc(Cl)cc3)n2)c(F)c1", "COc1ccc(C(=O)Nc2nc3c(s2)CCC(C)C3)cc1", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cn1", "O=C(NCc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2", "Cc1noc(C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)n1", "OCc1nc(-c2ccc(Cl)cc2Cl)no1", "O=C(NC1CCCCC1)c1ccc(F)cc1Cl", "CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "Cc1nc2ncc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)nc1Cl", "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Cl)cc2)C1", "Cc1n[n-]nc1-c1ccc(C[NH+]2CCC(c3nn[n-]n3)CC2)cc1", "C#CC(C)(C)C(=O)c1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1", "Cc1ccc(-c2nnc(NC(=O)c3cc(C)[nH]n3)s2)cc1", "Clc1ccc2nc(-c3nnc(-c4ccc(-c5ccccn5)cc4)o3)sc2c1", "O=C(c1ccc(Cl)cc1)N1CCCCC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cn1c(SCc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1", "Fc1ccc(SCc2nc(-c3ccc(Cl)cc3)no2)c(Cl)c1", "O=C(c1nccnc1Br)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)cn1", "Nn1c(S(N)(=O)=O)cnc1CSCc1ccc(Cl)cc1", "Cc1cnc(CC(=O)NCc2ccc(Br)cc2Cl)c(C)n1", "O=C(Nc1ccc(Cl)cc1Cl)C1(c2ccc(Cl)cc2)CC1", "CC(C)c1nnc(N2CCN(Cc3cccc(Cl)c3)CC2)s1", "Clc1ccc(Cc2nc(-c3cnc(C4CC4)nc3)no2)cc1", "Cc1csc(-c2cccc(C(=O)Nc3nnc(C)s3)c2)n1", "Cn1ccc(C(=O)Nc2nncs2)n1", "Nc1cnccc1C(=O)NC1CCNCC1", "O=C(Nc1ccc(N2CCCC2=O)nc1)c1ccc(Br)cc1", "C[C@@H]1CN(C(=O)C(=O)NCc2ccc(Cl)cc2)CCS1", "COc1ccc([C@@H]([NH3+])C(=O)Nc2ccc(Cl)c(Cl)c2)cc1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)nc1", "CCN=C(O)C1CCCCN1C(=O)c1ccc(-c2nnc(C)s2)cc1", "Cc1nc(Cl)nnc1NC(=O)c1ccc(C(C)(C)C)cc1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nccnc1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "COc1ccc(Cl)cc1Cl", "CC(C)N=C(O)CSCc1ccc(N2CCC(N)C2)cc1", "CCn1cc(C(=O)NCc2ccc(Cl)cc2)nn1", "Cc1cnccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "Cc1nc(N2CC[NH+](Cc3ncc(Cl)cn3)CC2)n2cc(Cl)ccc12", "Cc1csc(C(=O)N2CC[NH+](Cc3nnc(C)s3)CC2)n1", "Clc1ccc(-c2nnc(SCc3nc(Cl)ccc3Cl)o2)cc1", "C1CNC[C@H]([NH+]2CCOCC2)C1", "O=C(Cc1ncc(Cl)cc1Cl)NC[C@H]1CCCC12CCC2", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1ncc2sccc2n1", "Cc1nnc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)s1", "Cc1csc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "C[C@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)Nc1ncccn1", "Cn1c(CNC(=O)[C@H]2C[C@@]23CCSC3)nc2ccccc21", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Oc1cnc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)nc1", "c1ccc(Cc2nnc(-c3ccc(-c4ccccn4)cc3)o2)nc1", "NC(=O)C(=O)N1CCC(NCc2ccc(Cl)cc2)CC1", "O=CN1CCN(C(=O)c2ccc(F)cc2)CC1", "O=C(Nc1ccccn1)c1ccc2nc[nH]c2c1", "C[C@H]1CCCCN1c1nccc(NC(=O)c2ccc(F)nc2)n1", "Cc1csc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)n1", "C[NH+]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)C1", "Cn1nc(-c2ccc(F)cc2)nc1CNc1ccc(Cl)nc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "Cc1csc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n1", "O=C(Nc1ncccn1)N1CCNCC1", "Cc1nnc(CN2CC[NH+](C)CC2)s1", "CN1CCN(c2ccc(OCc3ccc(Cl)cc3)cc2)CC1", "C[C@H]1CCCC[NH+]1Cc1nnc(-c2ccc(-c3nn[n-]n3)cc2)s1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "CSc1ccc(C(=O)N2CCC([NH+]3CCC[C@@H](C)C3)CC2)cc1"], "t_gen": 42.584, "t_surrogate": 0.0, "t_oracle": 42.584, "t_ddpp": 4.689, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1400, "cumulative_ddpp_steps": 2800, "wall_sec": 2620.056, "elapsed_sec": 47.273}
{"epoch": 56, "f_star": 0.34435194730758667, "n_oracle_calls": 7068, "epoch_fa_scores": [-1.0700466632843018, -0.8164178729057312, -0.8598296642303467, -1.1831963062286377, -1.3165764808654785, -0.9172137975692749, -1.125584363937378, -1.2397609949111938, -0.8619118928909302, -0.6534237861633301, -0.6277942061424255, -1.4179288148880005, -0.9786601066589355, -0.703962504863739, -1.1052371263504028, -0.38475555181503296, -0.9517532587051392, -0.4104613661766052, -0.7809571623802185, -0.8317731618881226, -0.5970318913459778, -1.4475228786468506, -0.6445023417472839, -0.378312885761261, -1.0332002639770508, -0.9364814758300781, -0.7617908120155334, -0.9210625290870667, -0.920775294303894, -0.13643784821033478, -0.6931465268135071, -0.25476086139678955, -0.8591303825378418, -0.5793115496635437, -1.019242286682129, -1.1216418743133545, -0.7880662083625793, -1.1225100755691528, -1.1079102754592896, -0.6134800314903259, -1.0066066980361938, -0.6390743255615234, -0.9865065217018127, -0.72941654920578, -0.8671495914459229, -0.5913665890693665, -0.8479247689247131, -0.6059786677360535, -0.6952399015426636, -1.003453016281128, -0.8291183710098267, -0.9527422189712524, -0.9902399778366089, -1.1133899688720703, -1.610878586769104, -0.8231180906295776, -0.2909867465496063, -0.7393320202827454, -1.1349725723266602, -0.8721135258674622, -1.8187423944473267, -0.8051413297653198, -0.6980897784233093, -1.0857429504394531, -1.098667860031128, -0.9658649563789368, -0.9676382541656494, -0.3123795986175537, -0.7655915021896362, -0.9440097808837891, -0.7959423065185547, -0.7376909852027893, -0.9916707873344421, -0.684029221534729, -0.9951748847961426, -0.703633189201355, -0.12136098742485046, -0.5859678387641907, -0.7612144947052002, -0.6934723854064941, -1.0557819604873657, -0.817464292049408, -1.1183137893676758, -0.7717808485031128, -0.6598147749900818, -1.08336341381073, -1.4390894174575806, -0.3549683690071106, -0.8809854984283447, -0.6706053614616394, -0.6859630942344666, -0.7010721564292908, -1.0851991176605225, -0.6124063730239868, -0.8068467974662781, -0.7394368052482605, -0.9035693407058716, -0.8815026879310608, -0.4223213493824005, -0.9754707217216492, -0.9182254672050476, -0.6118928790092468, -1.1558960676193237, -0.3310990631580353, -0.9222212433815002, -0.619334876537323, -0.7427135705947876, -0.9494279026985168, -1.152390718460083, -0.6955203413963318, -1.0124565362930298, -1.3000421524047852, -1.7620902061462402, -0.7182657718658447, -0.804942786693573, -0.7127285003662109, -0.8830850720405579, -1.189414143562317, -0.7956101894378662, -0.3546392023563385, -1.477363109588623, -0.9677635431289673, -0.8952375054359436, -0.6187279224395752], "epoch_fa_smiles": ["Fc1ccc(-c2cccnc2NCc2ccc(Cl)cc2)cc1", "O=C(NC[C@@H](O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1", "Cc1ccc(CNC(=O)c2ccc3c(c2)CCCS3)nn1", "CCCCCNNC(=O)c1ccc(-c2nn[n-]n2)nc1", "COc1ccc(Cl)cc1C(=O)N[C@H]1CCC2(CC[NH2+]C2)C1", "CSCCNC(=O)c1nc(-c2ccc(Br)cc2)nn1C", "Cc1nccc(C(=O)N2CCN(CCc3ccccc3)CC2)n1", "CC(C)(C)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1", "[NH3+][C@@H]1CCC[C@H](CNC(=O)CCc2ccc(Cl)cc2Cl)C1", "Cc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)nn1", "O=C(NCc1ncccc1Cl)c1cc2c([nH]c1=O)CCCC2", "O=C(c1ccncc1)N1CCCc2sccc21", "c1cnc(N2CC[NH+](Cc3nc(C4CCCCC4)no3)CC2)nc1", "CN(C)C(=O)N1CCN(C(=O)c2nc3ccccc3s2)CC1", "CC1(C)CCCN(C(=O)NC(=O)c2ccc(Cl)cn2)C1", "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)nc2Cl)nn1", "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(C)n1", "O=C(Nc1nc(C2CCCCC2)ns1)c1nc2c(s1)CCCC2", "O=C(c1ncccc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1", "CC(C)(C)c1nnc(N2CCN(Cc3ccccn3)CC2)s1", "CCc1cnc(N2CC[NH+](Cc3nc(C)c(C)s3)CC2)nc1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "CCc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nn1", "Cc1nc2cccc(NC(=O)c3nnc(C(C)C)s3)c2s1", "Cc1cc(Br)ccc1C(=O)N1CCC[C@@H](OC(C)(C)C)C1", "O=C(c1cccnn1)N1CCN(C(=O)c2ccc(Cl)o2)CC1", "O=C(NC1CC2CCCCC2C1)c1ccc(-c2nn[n-]n2)cc1", "O=C(N[C@@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)nc1", "C[NH+]1CCC([NH+]2CCC(NC(=O)c3ccc(Cl)cc3)CC2)CC1", "Cc1cnc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c(C)n1", "O=C(c1cncnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1nnc(SCc2nc(-c3ccc(Cl)cc3)nn2C)n1C", "CCCCC(=O)N[C@H]1CCCN(C(=O)c2ccc(Cl)nn2)C1", "CSc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cn1", "c1cc(-c2ccc(-c3nnc(Cc4ccnnc4)o3)cc2)ccn1", "CCc1nnc(CNC(=O)c2ccc(Cl)cc2)s1", "CC(=O)Nc1ccc(C(=O)N2CCSc3ncccc32)cn1", "O=C(c1ccc(Cl)nc1)N1CCN(C(=O)c2ccco2)CC1", "CCC1(O)CCC(C)(NC(=O)c2ccc(N)nc2C)CC1", "Cc1nnc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)nc1", "C[C@@H]1CCc2sc(C(=O)NCc3cnccc3Cl)cc2C1", "Cc1ccc(CNC(=O)c2ccc3c(c2)CCCC3)nn1", "CCc1ccc(C(=O)N2CCN(c3ncc(Br)cn3)CC2)nc1", "Cc1ccc(C(=O)N2CCCC[C@H]2Cc2cccnc2)c(C)n1", "C[C@@H]1CCC[C@@H]([NH2+]Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1", "CCC1CCN(C(=O)C2CCN(c3nccc(C)n3)CC2)CC1", "CC(C)(C)n1cc(C(=O)Nc2nc3cncnc3s2)cn1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ncccc2F)CC1", "Cc1ncc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "O=C(NCCc1ccc(Br)cc1)c1ccc2c(n1)CCS2", "O=C(Nc1nnns1)N1CC[C@@](O)(c2ccc(Cl)cc2)C1", "CC(=O)N1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1", "O=C(c1ccc(Cl)nc1)N1CCN(CCN2CCOCC2)CC1", "O=C(NC1CC1)c1cc2ccncc2s1", "O=C(CNC(=O)c1ccc2n[nH]nc2c1)c1ccc(Cl)cc1", "Clc1ccc(CNc2nnc(-c3ccc(Cl)cc3Cl)s2)nc1", "Cn1c(SCc2ccc(F)cc2)nnc1-c1ccc(F)cc1", "O=C(CCc1ncn[nH]1)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1nnc(CN2CCC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "Cc1ccccc1-c1ccccc1", "CC(C)(C)c1ccc(-c2nnnn2Cc2ccccc2)nn1", "Cc1noc(C[NH2+]C2CCN(c3ccc(Cl)cc3Cl)CC2)n1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)nc3)CC2)nc1", "CC(C)(C)c1ccc(Cc2nc(-c3ccccc3)no2)nc1", "CC(C)(C)c1ccc(-c2n[nH]c(Cc3ccccc3)n2)cn1", "CCOC1C[NH+](C2CCN(C(=O)c3cnc(Cl)s3)CC2)C1", "CC[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)C[C@@H]1c1nn[n-]n1", "Cc1nc(Cl)cc(C(=O)N2CC[NH+](Cc3cccnc3)CC2)n1", "CS(=O)(=O)c1cccc(C(=O)N2CCC(C(F)(F)F)CC2)c1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)nn1", "Clc1ccc(N2CC[NH+](Cc3n[nH]c(C4CC4)n3)CC2)cc1", "CC(C)C(=O)N1CC[C@H](NC(=O)c2cncc(Cl)c2)C1", "C[C@@H]1CCN(C(=O)c2cnc(-c3ccc(Cl)cc3)s2)CC(C)(C)O1", "Cc1cc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)c(C)cn1", "Cc1ncc(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)c(C)n1", "CS(=O)(=O)c1cc(Cl)c(Cl)c(NC(=O)c2ccc(Cl)nn2)n1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nc1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3nnc(C)s3)C2)cn1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)nn1", "CCCCC(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)cn2)C1", "Cc1nnc([C@@H]2CCCC[C@@H]2NC(=O)c2cnn(C)c2)s1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Nc1cc(Cl)ccc1Cc1nnc(Cc2ccc(Cl)cc2)o1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2c(n1)CCC2", "[NH3+][C@@]1(c2ccc(Cl)cc2)CC[C@@H](C(=O)N2CCC3(CCCC3)C2)C1", "CCNC(=O)c1ccc2c(n1)CCCC2", "CCc1nn(C)c(C)c1NC(=O)c1cc(C)c(F)cc1C", "CC1CCN(C(=O)c2ccc(CN3CCCCC3)c(Cl)c2)CC1", "CC(C)c1nnc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "O=C(NCCc1nc2ccc(F)cc2[nH]1)c1cnc(Cl)s1", "CC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)n1", "Cc1ccc(C(=O)N[C@@H]2CCN(C3CCCCC3)C2=O)cn1", "CC(C)n1cc(C(=O)Nc2nc3ccc(Br)cc3s2)cn1", "Cc1ccc2sc(CNC(=O)C3CC[NH+](C)CC3)nc2c1", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1", "O=C1CCCN1C[C@H]1CCCN(C(=O)c2ccc(Cl)cn2)C1", "CS(=O)(=O)c1ccc(C(=O)N2CC[C@@H]([NH+]3CCOCC3)C2)c(Cl)c1", "Cc1ncccc1C(=O)NC[C@H](C)c1nc2ccc(Cl)cc2s1", "NC(=O)c1ccc(C(=O)N[C@H]2CCc3ccccc3C2)cn1", "O=C(N[C@@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)nc1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)N1CCC[C@@H]2CCC[C@H]21", "O=C1Cc2cc(C(=O)NCC3CCCCC3)cnc2N1", "Cc1nc(C(=O)Nc2nnc(C3CC3)s2)cc2[nH]cnc12", "CC(C)Cn1cc(C(=O)N2CCN(c3cnccn3)CC2)cn1", "CCc1nccnc1N1CCN(C(=O)[C@H]2CC23CCC3)[C@@H](C)C1", "CC(C)(C)NC(=O)c1ccc(Cl)c(N2CCNC2=O)n1", "O=C(c1cnn(Cc2ccccc2)n1)N1CC[C@@H]2CCC[C@H]2C1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(F)nc1", "Cc1nnc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)s1", "Cc1ccc(C(=O)NC(=O)[C@@H]2CCc3ccccc3C2)cn1", "O=C(c1ccccc1)N1CC[S+]([O-])[C@@H](Cc2cccnc2)C1", "Cc1ccc(CS)c(Cl)c1", "O=C(CCc1ncc(Cl)cc1Cl)NCc1ccc(F)cn1", "Cc1ncc(C(=O)Nc2cc(N3CCOCC3)ccc2Cl)cn1", "O=C(NCc1nc2ccccc2[nH]1)c1cnc2ccccc2n1", "Clc1ccc(C[NH2+][C@H]2CCCN(c3cnc(Cl)cn3)C2)cc1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(C2CCOCC2)cc1Cl)c1ccc(Cl)nc1", "O=C(Nc1ccc(C(F)(F)F)cn1)c1ncc(Br)nc1Cl", "O=C(Nc1ccn(-c2ccccc2)n1)[C@H]1CC2(CCCC2)CO1", "Cc1cc(N)ccc1C(=O)NCCC(=O)c1ccc(Cl)cc1", "Nc1ncc(C[NH+]2CCN(Cc3ccc(Cl)cn3)CC2)cn1", "Cc1nnc(CN2CCN(C(=O)c3ccc(Cl)s3)CC2)s1"], "t_gen": 41.327, "t_surrogate": 0.0, "t_oracle": 41.327, "t_ddpp": 4.549, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1425, "cumulative_ddpp_steps": 2850, "wall_sec": 2665.933, "elapsed_sec": 45.876}
{"epoch": 57, "f_star": 0.34435194730758667, "n_oracle_calls": 7192, "epoch_fa_scores": [-0.6878865957260132, -1.1812820434570312, -0.7171446084976196, -1.2084109783172607, -1.0466758012771606, -0.7944507598876953, -0.7255063652992249, -0.7619520425796509, -1.181617259979248, -0.363178551197052, -0.5686826109886169, -1.462126612663269, -0.908365786075592, -0.7114505767822266, -1.9176685810089111, -0.581752598285675, -1.0158544778823853, -0.7274909615516663, -1.066727876663208, -0.5653536915779114, -1.3681005239486694, -0.7715408205986023, -0.702129602432251, -0.8092105984687805, -0.7208192348480225, -0.8651246428489685, -0.8984567523002625, -1.0933270454406738, -0.7964630126953125, -0.14332671463489532, -0.9029546976089478, -0.8204705119132996, -0.9148690700531006, -0.6753646731376648, -0.6346195936203003, -0.6821958422660828, -0.867134153842926, -0.5487180352210999, -0.7317646145820618, -1.1527100801467896, -1.0108963251113892, -0.8862892389297485, -1.5863533020019531, -0.7874809503555298, -0.705751359462738, -1.005384087562561, -0.7938697934150696, -0.7579851150512695, -0.9522091150283813, -0.8377655744552612, -0.5812246799468994, -0.816334068775177, -0.6316013336181641, -1.1596487760543823, -0.9629657864570618, -0.7309634685516357, -0.6554785966873169, -0.7876899242401123, -0.7746303677558899, -0.7880406379699707, -0.8933433890342712, -0.6635212898254395, -0.9111828207969666, -0.8733013272285461, -0.6772494316101074, -0.7142423987388611, -0.7167036533355713, -0.8265907168388367, -0.9645065069198608, -0.8165524005889893, -0.8403914570808411, -1.344048023223877, -1.313710331916809, -0.7486602067947388, -0.38760173320770264, -0.776810348033905, -0.9109286069869995, -0.7926118969917297, -1.0557831525802612, -1.4934260845184326, -0.9885280728340149, -0.8908717632293701, -0.9250496029853821, -0.361687034368515, -0.8599422574043274, -1.106117606163025, -0.7167025208473206, -0.887778103351593, -0.9304914474487305, -0.6108351945877075, -0.5408775210380554, -1.2385985851287842, -1.2659449577331543, -1.057643175125122, -0.4322463274002075, -0.6575591564178467, -0.9221657514572144, -0.685136079788208, -0.6254409551620483, -1.0125070810317993, -0.9947682619094849, -0.856987714767456, -1.4853968620300293, -0.725899875164032, -0.9848514795303345, -0.8066310286521912, -1.116414189338684, -0.4426107406616211, -0.39468732476234436, -0.6901975870132446, -0.9663802981376648, -1.1064120531082153, -0.7797697186470032, -1.0547934770584106, -0.6619517207145691, -1.133683443069458, -0.503603994846344, -0.8646939396858215, -0.7429625391960144, -0.6892440319061279, -1.5741287469863892, -0.7190422415733337, -0.6401523351669312, -0.7395279407501221], "epoch_fa_smiles": ["Cc1cc(-c2nc(C(=O)Nc3ccc(I)cc3)n[nH]2)n[nH]1", "C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CC[C@@H](O)C1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "Cn1cc(C(=O)N[C@@H]2CCO[C@@H]2c2cccc(Cl)c2)cn1", "O=C(N[C@@H]1CCC12CCCCC2)c1ccc(-c2nc[n-]n2)cc1", "O=S(=O)(c1ccc(Cl)cn1)c1nnc(Cc2ccc(Cl)cc2)o1", "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)s1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cn1", "Clc1ccc(Cn2c(-c3ccc(Cl)cc3)nc3cc(Cl)ccc32)cc1", "CCc1nnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1C", "Cc1ncc(CNC(=O)N2CCOC3(CCCC3)C2)cn1", "Cc1ncncc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "CC(C)(C)NC(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cn1ccc(C(N)=O)n1", "O=C(Nc1nnc2n1CCCC2)c1ccc(-c2nn[n-]n2)cc1", "CC(C)(C)N=C(O)Cn1nnnc1SCC1CCCCC1", "Cc1nnc(N2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2)s1", "O=C(NC1CCCCC1)c1cnc2nnnn2c1", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2nccnc2Cl)CC1", "CC(C)CC(=O)NC[C@H]1CCCO[C@H]1c1ccc(Br)cc1", "Cc1ccc(C(=O)Nc2ncc(Cl)c(C3CCCCC3)n2)cc1", "O=C(Nc1ccc(Br)cc1)c1ccc(N=C(O)c2cncnc2)nn1", "O=C(NC1CC([NH+]2CCCCC2)C1)c1cnc2ccccc2n1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Br)cc3)C2)s1", "CCc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)nn1", "O=C(Cc1ccccc1)Nc1ncc(N2CCSCC2)cc1Cl", "Cc1nnc(-c2ccc(NC(=O)C(N)=O)cc2)n1C", "Clc1ccc(C[NH2+]C2CCN(c3ncc(Br)cn3)CC2)cc1", "O=C(c1ccc(F)cc1)N1CCN(c2cc(Cl)c(Cl)cc2Cl)CC1", "Cc1ccc(C(=O)N2CCN(Cc3cccnc3Cl)CC2)cc1", "Cc1ccc(NC(=O)N2CCC(c3ncccn3)CC2)c(F)c1", "c1ccc(Cc2nnc(-c3ccc(-c4ccccc4)nn3)[nH]2)cc1", "Cn1c(SCc2cccc(Br)c2)nnc1-c1ccc(Cl)cc1", "Cn1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(Cl)cn1", "Cc1nnc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)s1", "CC(C)(C)C[NH+]1CCC(NC(=O)c2ccc(Cl)nn2)CC1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "CC(C)(O)[C@@H]1CCCN(C(=O)Nc2ncc(Cl)cc2Cl)C1", "CC(C)C(=O)N1CC[C@H](NC(=O)C2CC[NH+](C)CC2)C1", "Cc1ccc(C(=O)Nc2ccc(C3CCCCC3)cc2)c(O)n1", "CC1CCCCC1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "CC(O)C(O)=NCc1ccc(OCc2ccccc2)cc1", "Cc1nnc(-c2ccc(NC(=O)[C@@H]3CCCNC3=O)cc2)s1", "C[NH+]1CC[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C(NC1CCN(c2ncc(Cl)cn2)CC1)c1ccccc1F", "Cc1ncc(C(=O)Nc2n[nH]c(-c3ccc(F)cc3)n2)s1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCC(Sc2ccccc2)CC1", "Cc1cc(CNc2nnc(-c3ccc(Cl)cc3)s2)cc(C)n1", "CCc1ccc([C@H](C)C(=O)Nc2ccc(Cl)c(Br)c2)cc1", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(CCc1cnc(Cl)cn1)NCCc1ccc(Br)cc1", "Cc1cnc(NC(=O)C2CCC(c3ccccc3)CC2)c(C)c1", "Cc1cc(NCC2CCOCC2)nn1-c1ccc(Cl)cc1Cl", "CC[C@@H](C)C(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)nn2)C1", "Cn1cc(N2CC[C@@H](NC(=O)c3ccc(Cl)nn3)C2)cn1", "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)nn1", "CC[NH+]1CCC[C@@H](C(=O)N2CCN(c3ccc(Br)cn3)CC2)C1", "Cn1ncc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)n1", "O=C(Nc1ccc(Br)cc1Cl)c1ccc(N2CCOCC2)nn1", "CC(=O)N1CCC(NC(=O)c2ccc(Cl)c(F)c2)CC1", "O=C(c1ccc(Br)cc1)N1CCN(C(=O)c2nccs2)CC1", "O=C(N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1Cl)N1CCCCC1", "O=C(Nc1cccc(Cl)c1F)N1CC[NH+](C2CCCCC2)CC1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "Cc1nnccc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)nn1", "Cc1ccc2snc(C(=O)NCc3ccc(Cl)cc3)c2c1", "c1ccc(CN2CCC(c3nnc(-c4cnccn4)s3)CC2)cc1", "O=C(NCC1CCCCC1)c1ccc2nc(O)[nH]c2c1", "CC[C@H]1CCCN(C(=O)Nc2ccccc2S(N)(=O)=O)C1", "O=C(Nc1ccc(C2CCCC2)cc1)C1CCc2nnnn2C1", "CCNCc1ccc(-c2nc3c(Cl)cc(Cl)cc3n2C)cc1", "Cc1ccc(CSc2nnc(-c3ccc(Br)cc3)n2N)cc1", "Cc1nnccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "COc1cc(Cl)ccc1C(=O)N1CCN(c2ncccn2)CC1", "c1ccc(CN2CCN(c3nnc(-c4ccccc4)s3)CC2)cc1", "O=C(CCCc1cncnc1)N1CC[C@@H](Cc2ccccc2)C1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(O)cc1Cl", "Cc1ccc(CNC(=O)c2cnc3onc(C)c3c2)cn1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cn3)CC2)cc1", "Clc1cc(Cl)c(CNc2cccc(-c3nn[n-]n3)c2)cc1Cl", "Clc1ccc(C[NH+]2CCC(Nc3ncc(Cl)cn3)CC2)cc1", "Cc1cc(C)nc(-c2ccc(CNC3CCCCC3)cc2)n1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "C[C@H]1CCCCN1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "CC1(NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)CCCC1", "O=C(C1=CC=C(Cl)C([N+](=O)[O-])=CC1)N1CCC[C@H](C(F)(F)F)C1", "Cc1nnc(CNC(=O)c2cnc3c(I)cccc3c2)s1", "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Br)cc2)nc1", "CC1(C)C[C@H](CNC(=O)c2nnc3ccccn23)CCO1", "O=C(N[C@H]1CC=CCC1)N1CCC(c2ccc(Cl)cn2)CC1", "O=C(NC1CCC(c2ccncc2)CC1)c1ncc(Cl)nc1Cl", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ncccc2Cl)CC1", "Cc1nc(C)c(C[C@@H]2CCCN(C(=O)C(N)=O)C2)s1", "CC(C)(O)C1CCN(C(=O)Nc2ccc(Cl)nc2Cl)CC1", "CC(C)[NH+]1CCC(NC(=O)c2cc(Cl)c(F)cc2O)CC1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "Cn1cnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)n1", "CCc1nnc(NC(=O)Nc2ccc(Cl)nn2)s1", "O=C(CSC(O)CNc1ccc(Cl)cc1)N1CCOCC1", "Cc1nccnc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cn2)C1", "O=C([O-])N1CCN(C(=O)c2ccc(-n3cncn3)nc2)CC1", "CCN1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)nn2)CC1", "O=C(NCN1CCC(C(=O)[O-])CC1)c1c[nH]c2ccccc12", "Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)n1", "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)nn1", "O=C(Nc1ncccc1F)N1CCN(c2ccc(Cl)cn2)CC1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cn1", "Cc1cncc(N2CCC(NC(=O)c3ccccc3Cl)CC2)n1", "Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(Br)cc3)C2)n1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "Cc1cnc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cn1", "Cc1nccc(NC(=O)N2CCC(c3nccnc3Cl)CC2)n1", "O=C(N[C@@H]1CCN(c2nc3ccccc3s2)C1)C1CCCCC1", "Cc1nc(NCC2CCCCC2)nc(C)c1N1CCCCC1", "O=C(Nc1nnn(-c2ccc(Cl)c(Cl)c2)n1)[C@@H]1CCCO1", "O=C(NC[C@@H]1CC2(CCC[NH2+]CC2)O1)[C@H]1CC12CCCC2", "FC(F)(F)c1ccc(NCc2cc(Cl)ccc2Cl)nc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(C2CC[NH2+]CC2)CC1", "Cc1nccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1"], "t_gen": 41.28, "t_surrogate": 0.0, "t_oracle": 41.28, "t_ddpp": 4.794, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1450, "cumulative_ddpp_steps": 2900, "wall_sec": 2712.007, "elapsed_sec": 46.074}
{"epoch": 58, "f_star": 0.34435194730758667, "n_oracle_calls": 7316, "epoch_fa_scores": [-1.6498937606811523, -1.0606008768081665, -0.7928712368011475, -0.6346858739852905, -0.7298813462257385, -0.38908666372299194, -1.0043803453445435, -0.9703975915908813, -0.4147564172744751, -1.1061660051345825, -0.6399891376495361, -0.5095483660697937, -0.8451828956604004, -0.1928263008594513, -0.19907300174236298, -0.8456360697746277, -0.6090638041496277, -0.6568508148193359, -0.19706271588802338, -0.5965930819511414, -0.6815521121025085, -0.6297166347503662, -0.8752114176750183, -1.1588045358657837, -0.7424384355545044, -0.6797183156013489, -0.8425306081771851, -1.1237289905548096, -0.9319573044776917, -0.8268254399299622, -0.8177270293235779, -1.1772358417510986, -0.25640225410461426, -0.9098075032234192, -0.8318848609924316, -0.7403545379638672, -0.4994180500507355, -0.12482690811157227, -0.16312138736248016, -0.9063318967819214, -1.0737290382385254, -0.8874845504760742, -0.5987351536750793, -0.5726370811462402, -0.6077549457550049, -1.7039287090301514, -0.3637852072715759, -0.6704835295677185, -0.9588614106178284, -0.6329450607299805, -0.5965951085090637, -0.9814497232437134, -0.8647623658180237, -1.1962835788726807, -0.5551055669784546, -1.0457550287246704, -1.103449821472168, -0.9321684837341309, -0.6801122426986694, -0.21108612418174744, -0.6628378033638, -0.28867635130882263, -0.7448055148124695, -0.44571661949157715, -0.28738194704055786, -0.09444989264011383, -0.5861358642578125, -0.30468329787254333, -1.745937466621399, -0.15113437175750732, -0.33363038301467896, -0.26762279868125916, -0.17494933307170868, -0.20837973058223724, -0.12649212777614594, -0.5940321683883667, -0.14268730580806732, -0.638655960559845, -0.7365959882736206, -0.7770451307296753, -0.6248489618301392, -0.6174070239067078, -0.5163072943687439, -0.15472708642482758, -0.45543530583381653, -0.18569332361221313, -0.3467007279396057, -0.22735677659511566, -0.5861282348632812, -0.5861338973045349, -0.3500640392303467, -0.2760884165763855, -0.6573897004127502, -0.7563273906707764, -0.6960642337799072, -0.44690871238708496, -0.5785320997238159, -0.8146085739135742, -0.6466059684753418, -0.5686206221580505, -0.4036180377006531, -0.27681252360343933, -0.8417508006095886, 0.07477940618991852, -0.28390252590179443, -0.1427876204252243, -0.1347353607416153, -0.32937514781951904, -0.1665869504213333, -0.4324016273021698, -0.13396240770816803, -0.6459956765174866, -0.810820996761322, -0.2713766098022461, -0.5619311928749084, -0.26685139536857605, -0.05834678187966347, -0.11496157199144363, -0.666176438331604, -0.7448194026947021, -0.4142864942550659, -0.6843633651733398, -0.595721960067749, -0.6902040243148804], "epoch_fa_smiles": ["c1ccc(CNC[C@H]2C[C@H](c3ccccc3)C2)cc1", "O=C(Cc1ccccc1)N1CC[NH+](Cc2ncc(Cl)cn2)CC1", "CSc1ccc(Cc2nc(-c3ccc(C)c(Cl)c3)no2)cc1", "Cc1cc(Cl)ccc1NC(=O)c1cn(-c2cccnc2)nc1C", "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(-c2ccccc2)nn1", "c1ccc(-c2ccc(C[NH+]3CCC[C@H]3c3ncccn3)cc2)nc1", "CNc1ncnc(N2CCN(C(=O)Cc3ccccc3)CC2)n1", "CSc1ncc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cn1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "Cc1ncc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)s1", "Cc1nc2c(s1)C[C@H](C(=O)NCc1ccc(Cl)cn1)CC2", "c1cncc(-c2nnc(CN3CCC[C@H](c4ccncc4)C3)s2)c1", "O=C(c1ccc(F)cc1)N1CCc2nnc(-c3ccc(F)cc3)nc2C1", "O=C(c1cnc2ccccc2n1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "Cc1cc(-c2noc(COc3ccc(Cl)cc3Cl)n2)ccn1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)nc1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "O=C(c1ccc(Cl)c(F)c1)N1CC(N2CCc3c(F)cccc32)C1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(NCc1nc2cnccc2s1)c1ccc(Cl)c(F)c1", "O=C(NCc1nc2ccccc2[nH]1)c1ccc(I)c(Cl)c1", "CC(=O)N1CCC[C@@H](NC(=O)c2cnc3ccccc3n2)C1", "O=C(C1CCCCC1)N1CCN(CCc2ccc(Cl)cc2)CC1", "C[NH+]1CCC(NC(=O)c2ncc(-c3ccc(Cl)cc3)nn2)CC1", "Cc1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)n[nH]1", "N#CC(CSc1nnnn1-c1ccc(Cl)cc1)c1ccccc1", "C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)c1ccncc1", "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "Cn1cnnc1-c1ccc(-c2nc(Cc3ccccn3)no2)cc1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1Cl", "CCc1ccc(C(=O)NCc2nnc(C)s2)cc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "Clc1ccc(NCc2cccc(N3CCSCC3)c2)cc1Cl", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cn1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Cc1cc(C(=O)N2CCN(c3nccc4ccccc34)CC2)ccc1F", "O=C(c1cnc2ccccc2n1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Clc1ccc(C[NH+]2CCC(n3nnc4c(Cl)cccc43)CC2)cc1Cl", "Clc1ccc(CNc2cc(N3CCOCC3)ncn2)cc1Cl", "Fc1ccc(-c2nc(C[NH+]3CCO[C@@H](C4CC4)C3)no2)cc1", "c1cnnc(-c2ccc(Cc3noc(-c4ccncn4)n3)cc2)c1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cn1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(c1cnc2ccccc2n1)N1CCC(C2CCC2)(N2CCCC2)C1", "O=C(c1cccnc1)N1CC[C@@H](F)C1", "Cc1nnc(N2CCC(C(=O)Nc3nnc(Cl)s3)CC2)s1", "Cc1nc(C(=O)Nc2ccc(Cl)cn2)c(C2CCCC2)s1", "O=C(Nc1ccc(-c2nc3cccnc3[nH]2)cc1)[C@H]1CCCO1", "Cn1c(NCc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "Clc1ccc(Oc2cccc(C[NH+]3CCNCC3)c2)cc1Cl", "Cc1ccc(C(=O)NC2CCN(c3nccnc3Cl)CC2)cc1", "O=C(Nc1cccnc1C1CC1)N1CCC2(CCCC2)C1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cn1", "O=C(c1cnc(Cl)cn1)N1CC[NH+](CCc2ccccc2)CC1", "O=C(CSc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1", "c1ccc(-n2ncc(Nc3ccnc(-c4ccncc4)n3)n2)cc1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(c1ccc(Cl)c(Cl)c1)N1CC(O)CC1c1c(Cl)cccc1Cl", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "Cc1nc2cc(C[NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc2[nH]1", "O=C(NCc1cc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(c1ccc(F)c(F)c1)N1CCCN(c2nc3ccccc3s2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2nccc3ccccc23)CC1", "Cc1cccc(C(=O)N2CCn3nc(-c4ccc(F)c(Cl)c4)nc3C2)c1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "C[C@@H]1CN(C(=O)c2cccc(Cl)c2)CCN1c1ccc(Cl)c(Cl)c1", "O=Cc1ccc(Cl)c(Cl)c1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2cnc3ccccc3n2)CC1", "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2cnc3ccccc3n2)CC1", "O=C(c1cnc2ccccc2n1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2cc3ccccc3nn2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCCN(c2nc3ccccc3s2)CC1", "Clc1cccc(-c2nc3cccnc3n2Cc2ccc(Cl)c(Cl)c2)c1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2nccc3nccnc23)CC1", "O=C(Cc1ccc(F)c(F)c1)NCc1c(Cl)cccc1Cl", "O=[SH](=O)c1ccc(Cl)cc1NCc1ccc(Cl)c(Cl)c1", "CC(C)(NC(=O)c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1", "CC[NH+](Cc1noc(-c2ccc(Cl)cc2)n1)[C@@H]1CCc2ccccc21", "CC(C)c1ccc(Cc2nc(-c3ncc(Br)cn3)no2)cc1", "Cc1ccc(N2CCN(C(=O)c3cnc4ccccc4n3)CC2)cc1C", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2cnc3ccccc3n2)CC1", "Nc1cc(C(=O)N2CCN(c3nccc4ccccc34)CC2)ccc1F", "Sc1nnc(-c2ccc3ccccc3c2)n1Cc1ccc(Cl)c(Cl)c1", "O=C(N1CCN(c2ccc(Cl)c(Cl)c2)CC1)N1CCc2ccccc2C1", "C[C@@H]1C[NH+](Cc2ccc(Cl)c(Cl)c2)CCN1c1nc2ccccc2s1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(c1cnc2ccc(Cl)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1cc2cc(Cl)ccc2nn1)N1CCN(c2ccc(F)cc2)CC1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)n[nH]1", "Cc1ccc(NC(=O)Nc2cnn3ncc(Br)c3c2)cn1", "Clc1cccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)o2)c1", "O=C([C@H]1COc2ccccc2C1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Cc1ccc(C(=O)N2CC[C@H](C)[C@@](C)(c3ccc(F)cc3)C2)nn1", "C[C@]1(NC(=O)c2nc(-c3ccc(Br)cc3)n[nH]2)CCSC1", "Fc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(-c2noc(CSc3ccc(Cl)cc3Cl)n2)cc1", "Cc1ccc(C)c(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c1", "O=C(c1ccc(Cl)c(Cl)c1)N1C[C@H]2CCN(c3cccc(O)c3)C[C@H]2C1", "CC(C)Cc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1", "Clc1cccc(-c2nnc3nc(Cc4ccc(Cl)c(Cl)c4)ncn23)c1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2nccc3ccccc23)CC1", "Cc1cnc(Cl)cc1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1cccc2nccnc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Cc1cc(-c2noc(Cc3ccc(Cl)c(Cl)c3)n2)cc2ccccc12", "O=C(c1cccc2nccnc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1cccc2cccnc12)N1CCN(c2ccc(F)c(Cl)c2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Cc1cc(C(=O)NCc2nc3cnccc3s2)ccc1Cl", "Cc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1Cl", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc3ccccc3n2)CC1", "Cc1ccc(C(=O)N2CCN(c3nncc4ccccc34)CC2)cc1C", "O=C(c1cc2ccccc2nn1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)c1c(-c2cccc(Cl)c2)nc2ccccn12", "O=C(c1cnc2ccccc2n1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(F)c1", "O=C(NCc1cc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "Clc1ccc(-n2ncc(CNc3ncc(Cl)cc3Cl)n2)cc1", "Clc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1"], "t_gen": 39.45, "t_surrogate": 0.0, "t_oracle": 39.45, "t_ddpp": 4.766, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1475, "cumulative_ddpp_steps": 2950, "wall_sec": 2756.225, "elapsed_sec": 44.217}
{"epoch": 59, "f_star": 0.34435194730758667, "n_oracle_calls": 7440, "epoch_fa_scores": [-0.9341233968734741, -0.910484254360199, -0.6219265460968018, -0.8383463025093079, -1.1665517091751099, -0.8038798570632935, -0.7724378705024719, -0.6301515102386475, -1.144592523574829, -1.1445457935333252, -1.1414660215377808, -0.9311887621879578, -0.9855422377586365, -1.425599455833435, -0.7937399744987488, -0.4675997495651245, -0.5390634536743164, -0.7435203790664673, -0.9900267124176025, -0.88308185338974, -0.6264747381210327, -0.6863550543785095, -0.748870313167572, -1.038503646850586, -0.7346373796463013, -0.6697132587432861, -0.4761716425418854, -0.5976777076721191, 0.09822212904691696, -1.9147017002105713, -0.9518938660621643, -0.6612918972969055, -0.59562748670578, 0.17367208003997803, -0.6138527989387512, -0.8344683051109314, -0.6327694058418274, -0.4908508360385895, -0.3945385217666626, -0.06816837936639786, -0.4658478796482086, -0.7178328633308411, -0.9004666805267334, -0.7129740715026855, -1.1154835224151611, -0.7777587175369263, -0.7873551845550537, -0.8474385142326355, -0.6106582283973694, -1.122302532196045, -0.5457752346992493, -0.5519064664840698, -0.7963616847991943, -0.9084002375602722, -0.7473753094673157, -0.6496603488922119, -0.7236987352371216, -0.6396525502204895, -5.0, -1.0735492706298828, -1.182884931564331, -1.197008490562439, -0.9460117816925049, -0.4960719645023346, -0.9840405583381653, -1.1624208688735962, -1.7515066862106323, -0.7727030515670776, -0.7905256748199463, -0.5010833144187927, -0.367200642824173, -1.3872066736221313, -0.631776750087738, -0.6955314874649048, -0.37918874621391296, -0.35971951484680176, -0.6920309066772461, -0.9490545392036438, -1.5369236469268799, -0.8378390669822693, -0.7946322560310364, -0.9840818643569946, -0.12143582850694656, -0.7718359231948853, 0.15310218930244446, -0.843620240688324, -1.0054447650909424, -0.7663575410842896, -0.9252745509147644, -0.977473795413971, -0.8660486340522766, -1.0149399042129517, -0.5292115211486816, -0.619655430316925, -0.7177309393882751, -1.0777994394302368, -0.6331735253334045, -0.413849413394928, -0.7305883765220642, -0.8020904660224915, -0.46210718154907227, -0.41358160972595215, -0.5663771033287048, -1.746495246887207, -0.7140982151031494, -0.7367644309997559, -1.2281285524368286, -0.763443648815155, -0.8737877011299133, -1.1607801914215088, -0.16730260848999023, -0.8322222828865051, -0.7790318727493286, -0.6118729710578918, -1.5045485496520996, -0.6385688185691833, -0.3426314890384674, -0.6983060836791992, -0.47442761063575745, -0.9855801463127136, -0.46717071533203125, -1.2209140062332153, -0.2453916221857071, -0.8333046436309814], "epoch_fa_smiles": ["Cc1cnc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)c1", "O=C([O-])N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "Fc1ccccc1-c1nnc(Nc2ccc(-c3nc[n-]n3)cc2)s1", "O=C(Nc1nc2ccccc2s1)c1cnn(-c2ccccn2)c1", "Cc1cc(C(=O)Nc2ccc(-c3noc(C)n3)cc2)n[nH]1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)[C@H]1CCCCO1", "Cc1ccc(Cl)c(NC(=O)N2CCN(c3ncccn3)CC2)c1", "CC(C)N1CCC[C@@H](c2nnc(Cc3ccc(Cl)cc3)s2)C1", "CSc1ccc(CSc2nnc(C(=O)O)s2)cc1", "Fc1ccc(CN2CCN(Cc3cccc(I)c3)CC2)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "Clc1ccc(NCC2CCN(c3ccc(Cl)cn3)CC2)cc1", "O=C(c1cnn(Cc2ccc(Cl)cc2)n1)N1CCC(O)C1", "CN1CCN(C(=O)c2ccc(CCc3ccncc3)cc2)CC1", "Cc1nnc(CC(=O)Nc2nnc(-c3ccccc3)s2)s1", "Cc1nsc(NC(=O)C2CCN(c3nnc(C)s3)CC2)n1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "Cc1cc(C(=O)Nc2nnn(-c3ccc(Cl)cc3)n2)n[nH]1", "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)cc1Br", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "Cc1cccnc1NC(=O)N1CCN(c2ncc(Br)cn2)CC1", "O=C(NC1CCC(c2ncc(Cl)cc2Cl)CC1)c1ccncc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "C[C@@H]1C[NH+](CCNC(=O)c2ccc(Cl)cc2F)C[C@H](C)O1", "Cn1ncc(C(=O)Nc2ncnn2-c2ccc(Cl)cc2)n1", "O=C(c1nccnc1Cl)N1CCC(Cc2cccc(Cl)c2)CC1", "Cn1nnnc1N1CCN(C(=O)Nc2cc(Cl)ccc2Cl)CC1", "O=C(NCc1cc(Cl)cc(Cl)c1)c1cnc2ncnn2c1", "O=C(c1ccc(Cl)cc1Cl)N1CCn2nc(-c3ccc(Cl)cc3)nc2C1", "CCc1ccc(Cl)cc1", "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)nn1", "Cn1nnnc1Sc1nnc(-c2ccc(C(C)(C)C)cc2)o1", "Cc1ccc(NC(=O)c2ncn(-c3cc(Cl)ccc3Cl)n2)cc1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CCN(n2nnc3ccccc32)CC1", "O=C(Nc1cc(Cl)ccc1Cl)C1CCN(c2ncccn2)CC1", "Cc1ccc(OCc2nc(-c3cc(Cl)ccc3Cl)no2)cc1", "COc1ccc(Br)cc1Cc1noc(-c2ccc(Br)cn2)n1", "C[NH+]1CCN(C(=O)C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)CC1", "Clc1ccc(-c2nnc(NCc3cc(Cl)ccc3Cl)s2)cc1", "O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "CC(NC(=O)c1cc(Cl)ccc1Cl)c1ccc(Cl)c(Cl)c1", "O=C(NC1CCN(c2ccccn2)CC1)c1cc(Cl)ccc1Cl", "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl", "Clc1cc(Cl)c(C[NH+]2CC[C@H](Cc3ccccc3)C2)cc1Cl", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "Clc1cccnc1C[NH+]1CCC[C@H]1c1nc(-c2ccccc2)no1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Cc1cncs1)Nc1nnc(-c2ccc(Cl)cc2)s1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(Nc1ccccc1)C(=O)N1CCC(c2nn[n-]n2)CC1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1cc(Cl)ccc1Cl", "FC(F)(F)c1ccc(Cl)cc1CNc1ncc(Br)cn1", "Cc1nnc(CN2CCN(Cc3cc(Cl)ccc3Cl)CC2)o1", "COc1ccc(Cl)cc1C[NH+]1CCN(c2ncc(C)s2)CC1", "Cc1ccc(CSc2nc(-c3ccc(Cl)cc3)nn2C)cc1", "Cc1ccccc1NC(=O)c1nn(-c2ccc(Cl)cc2)nc1C", "Cn1nnc(-c2cccc(NC(=O)c3ccc(Br)s3)c2)n1", "Cn1c(Cl)nnc1NCc1ccc(-c2ccc(Br)cc2)cc1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)[C@@H]1C[C@H]2CC[C@H]1O2", "O=C(N[C@@H]1CCC[C@@H](c2nn[n-]n2)C1)N1CC2(CCC2)C1", "CSc1ccc(CCNC(=O)c2cncnc2C)cc1", "Oc1ccc(Cc2noc(CCc3ccc(Br)cc3)n2)cc1", "CCCCN1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "Clc1ccc(CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1", "CN1CCN(CCc2nnn(Cc3ccc(F)cc3)n2)CC1", "CC(C)C(=O)Nc1ccc(C(=O)N2CC[C@H](F)C2)cc1", "SCc1cc(Cl)cc(Cl)c1", "O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccncc2)CC1", "COc1ccc(Cl)cc1C(=O)N1CCN(c2ncccn2)CC1", "CN(C)c1cc(Cl)ccc1NC(=O)c1cc(Cl)ccc1Cl", "C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1cc(Cl)ccc1Cl", "Cc1ccc(Cl)cc1C(=O)NCC[NH+]1CCOC(C)(C)C1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2nncnc2F)CC1", "CC(C)c1nnc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "CC(C)(C)C(=O)N[C@H](C#N)Cc1cc(Cl)c(Cl)cc1Cl", "CC(C)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2Cl)cc1", "Cc1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1S(N)(=O)=O", "NC(=O)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1", "O=C(NCc1ccccn1)Nc1ccc(Br)cc1", "Cc1cccc(C[NH+]2CCN(C(=O)c3nccnc3Cl)CC2)c1", "O=C(N[C@@H]1CCCN(c2ccccn2)C1)c1cc(Cl)ccc1F", "CN1CC[NH+](CCC(=O)NCc2cc(Cl)ccc2Cl)CC1", "Cc1ccc2nc(N3CCN(C(=O)c4cc(Cl)ccc4Cl)CC3)sc2c1", "Cc1ccc(Cl)c(NC(=O)N2CCN(c3cccnn3)CC2)c1", "CC(C)(C)c1nnc(-c2cc(Cl)ccc2Cl)nc1-c1ccc(Cl)cc1", "Cc1ccc(F)c(NC(=O)N2CCN(c3ncccn3)CC2)c1", "COc1ccc(I)cc1NC(=O)C(C)(C)c1ccccn1", "COc1ccc(Cl)cc1C(=O)N1CCN(c2ncccn2)CC1", "O=C(NC[C@@H]1C[C@@H]1C1CCOCC1)c1cc(Cl)cc(Cl)c1", "CC(=O)N1CCC[C@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1", "Clc1ccc(CNc2ncc(-c3ccc(Cl)cc3)cn2)cc1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "Cc1ncnnc1C(=O)Nc1ccc(-c2nnc(C)n2C)cc1", "Cc1nccnc1C(=O)Nc1cncc(-c2ccc(Cl)cc2)n1", "Cc1nc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(C)s1", "c1cc(-c2nnc(-c3ccc(Oc4ccncn4)cc3)o2)ccn1", "Cc1cc(C(=O)NCCc2cc(Cl)ccc2Cl)nc(C)n1", "O=C(NCc1nc2c(s1)CCCC2)c1cc(Cl)ccc1Cl", "Cn1nnnc1NC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1", "Cn1ccc(C(=O)Nc2ccc(Cl)cc2-c2nn[n-]n2)n1", "COc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)c1cc(O)ccc1Cl", "O=C(COc1ccc(Cl)cc1Cl)Nc1cc(Cl)c(Cl)cn1", "CCOc1ccc([N+](=O)[O-])cc1Cl", "C[NH+]1CCN(c2ccc(C(=O)Nc3nccnc3Cl)cc2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "O=C(NC[C@H](O)Cc1cccc(Cl)c1)c1ccc(Cl)cc1", "Cc1nc(Cl)ccc1C(=O)NC1(c2ccc(Cl)cc2)CC1", "Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)ns1", "O=C(Cc1noc(Cc2ccc(Cl)cc2)n1)N1CCCC1", "Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2ccc3nc(Cl)ccc3c2)CC1", "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccn2)CC1", "O=C(NC1CCN(c2ncccn2)CC1)c1cc(F)ccc1Cl", "O=C(NC1CCN(c2ncccn2)CC1)c1cc(Cl)ccc1Cl", "CCS(=O)(=O)Nc1ccc(Cl)cc1C[NH+]1CCOCC1", "Cc1cc(C(=O)Nc2cc(Cl)ccc2-c2nn[n-]n2)ns1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "CC(C)N1CC[NH+](Cc2ncc(-c3ccc(Cl)cc3)s2)CC1", "Cc1ccc(-c2nc(-c3ccc(-c4nc5ccccc5s4)cc3)no2)cc1", "c1ccc(COc2ccc(-c3nnc4ccccc4n3)cc2)cc1", "Cc1cc(-c2nnc(-c3ccc(Cl)cc3)o2)nn1-c1ccc(Cl)cc1", "NC1CCN(Cc2ccc(Oc3ccc(Br)cc3)cc2)CC1", "O=C(Nc1nnc(-c2ccccc2Cl)s1)c1cc(Cl)ccc1Cl", "Cc1ccc(NC(=O)C2(c3cc(Cl)ccc3Cl)CC2)cn1"], "t_gen": 51.752, "t_surrogate": 0.0, "t_oracle": 51.752, "t_ddpp": 5.757, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1500, "cumulative_ddpp_steps": 3000, "wall_sec": 2813.734, "elapsed_sec": 57.509}
{"epoch": 60, "f_star": 0.34435194730758667, "n_oracle_calls": 7564, "epoch_fa_scores": [-1.1343767642974854, -1.9001243114471436, -1.0366508960723877, -2.0267882347106934, -0.8884419798851013, -0.952828049659729, -0.6514425277709961, -1.2921478748321533, -1.3749995231628418, -0.6221245527267456, -0.7461761236190796, -0.8914405703544617, -0.7301726341247559, -0.25505825877189636, -0.7414447665214539, -0.9747821688652039, -1.0897417068481445, -0.451494425535202, -0.6581419706344604, -0.5377752184867859, -0.845318078994751, -0.878430962562561, -1.3243309259414673, -0.8584049344062805, -0.5213145613670349, -0.8891262412071228, -0.7402083873748779, -1.333213448524475, -1.1388115882873535, -1.0974429845809937, -1.5108940601348877, -1.9826912879943848, -1.0598869323730469, -1.923067569732666, -0.6768828630447388, -0.8010380268096924, -1.3665636777877808, -0.7470446228981018, -0.8225459456443787, -1.0144270658493042, -0.8359257578849792, -0.5917141437530518, -0.5723397135734558, -0.8212364912033081, -1.0633063316345215, -0.8823904991149902, -1.8955532312393188, -1.045904278755188, -0.8419944047927856, -2.0314881801605225, -0.5684987902641296, -0.7828472256660461, -0.8459519743919373, -0.22339783608913422, -0.7769924402236938, -0.9765254259109497, -0.8251585364341736, -1.5478085279464722, -1.1023515462875366, -0.9915151000022888, -1.090237021446228, -0.6913352012634277, -1.503867745399475, -0.7789392471313477, -0.6021126508712769, -0.7488532066345215, -0.7091948986053467, -0.9123907089233398, -0.7496497631072998, -0.7349687218666077, -0.5750735402107239, -0.5673766136169434, -0.42841583490371704, -1.1074764728546143, -1.4566041231155396, -0.8166444897651672, -0.7396239042282104, -0.9054033756256104, -0.796741247177124, -0.5911313891410828, -1.2181991338729858, -0.9342735409736633, -0.5820953845977783, -0.9002289772033691, -0.6984913945198059, -1.1706682443618774, -0.02651931904256344, -1.0177544355392456, -1.1332241296768188, -0.8012267351150513, -0.6931890249252319, -0.18261294066905975, -0.7824050188064575, -0.9715626835823059, -1.4620320796966553, -0.6257765889167786, -1.3475769758224487, -1.533347249031067, -1.2526617050170898, -0.6232315897941589, -0.808702290058136, -0.6802629232406616, -1.0864791870117188, -0.8337681889533997, -1.65486741065979, -0.9957101941108704, -0.790485143661499, -0.854580819606781, -1.081493616104126, -1.6546701192855835, -0.7676515579223633, -0.8308516144752502, -0.7354100942611694, -1.003624439239502, -0.9864938259124756, -1.0136018991470337, -0.978926956653595, -0.9250004291534424, -0.7632303237915039, -0.9657794237136841, -1.0548949241638184, -0.7634934782981873, -1.1300127506256104, -0.8390002846717834], "epoch_fa_smiles": ["O=C(CN1CCN(c2ccccc2)CC1)Nc1cnccc1Cl", "C[C@H]1CC[NH+](C)[C@@H](C)C1", "O=C(Cn1nnc2ccccc21)NCc1ccc(Br)cc1", "O=CNC1CCCCC1", "O=C(Nc1ncccc1F)N1CCN(c2cccc(Cl)c2)CC1", "OC(=CCc1ccccc1)CN1CCN(c2nc3ccccc3s2)CC1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "O=C1N(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "OC(=NCc1nnc(-c2ccccc2)s1)N1CC(c2ccc(F)cc2)C1", "Cc1ncncc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1ncccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "CN(C)c1cccc(-c2nnn(Cc3ccc(Cl)nc3)n2)c1", "O=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3ccc(F)cc23)CC1", "Cc1nccnc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3cccnc3)C2=O)cn1", "CC(C)C(=O)Nc1cccc(C(=O)N2CCC[NH2+]C[C@H]2C)c1", "C[C@@H](Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1)c1cccnc1", "Cc1nsc(NC(=O)c2cn(-c3ccc(F)cc3)nn2)n1", "Cn1c(CSc2cccc(Cl)c2)nnc1-c1cccc(Cl)c1", "Cc1ccc(C(=O)Nc2nnc(-c3cccc(F)c3)s2)s1", "Cc1nc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cs1", "c1cc(-c2nn[n-]n2)ccc1C[NH2+]C[C@@H]1CCSC1", "Cn1c(OCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(Nc1ncnc2c1CCC2)c1cccc(-c2nn[n-]n2)c1", "O=C(Cc1cnccn1)Nc1ccc(-c2nccnc2Cl)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccn1", "C[C@H](C(=O)N1CC[NH+](Cc2cccnc2)CC1)c1ccccc1", "CC(C)[C@@H](C(=O)NCc1ccc(Br)nc1)c1cccnc1", "O=C(Cc1cccc(Cl)c1)NCc1nc2ccccc2s1", "Cc1ccc(CN2CC[NH+](Cc3ccncc3)[C@H](C)C2)cc1", "CN(C)Cc1ccccc1", "c1ccc(CN2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1", "CNC1CCCN(C)CC1", "CCC1CC1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "Cc1ncncc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "COc1ccc(CNC(=O)c2cc(Cl)sn2)cc1", "C[NH+]1CCN(C(=O)c2ccc(Nc3nccnc3Cl)cc2)CC1", "CC(C)(Nc1nnc(-c2ccncc2)s1)c1ccc(F)cc1", "O=C(CCc1nnc(-c2ccccc2)s1)Nc1ccc(F)cc1", "CN1C(=O)c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2C1=O", "Cc1csc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)n1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "COc1ccc(C(=O)Nc2nc3c(s2)CC[C@@H](C)C3)cc1", "c1ccc(-c2noc(C[NH+]3CCN(c4ncccn4)CC3)n2)cc1", "Cc1nnc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)s1", "O=CNc1ccc(Cl)cc1", "Fc1ccc(CNC2CCC(c3ccc(Cl)cc3)CC2)cc1", "Cc1cc(NC(=O)c2nc[n-]n2)n(-c2cccc(Cl)c2)n1", "N#CCc1ccccc1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(F)cc3)c2)s1", "Cc1cccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)nn1", "CC1(C)CC(=O)c2ccccc2N=C1C(=O)Nc1ccc(Cl)cc1Cl", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "CCc1nsc(CNC(=O)c2ccc(Br)cn2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nsc2ccccc12", "CC(C)(CC(=O)Nc1ccc(Cl)cc1)Oc1ccccc1", "O=C(NC[C@H](O)Cc1cccc(Cl)c1)c1ccc(Cl)cn1", "Cc1nc(-c2ccc(NC(=O)c3nnn(C)n3)cc2)no1", "COc1cccc(C(=O)NCc2nnc(Br)s2)c1", "Cc1ccc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)s1", "O=C(Cc1ccccn1)NC[C@H](O)Cc1ccc(Cl)cc1", "Nc1ccc2nc(C(=O)NCc3ccc(Cl)cc3)sc2c1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cn1ccnc1-c1ccc(C(=O)Nc2ccc(Cl)cc2N)cc1", "C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(F)cc1Cl", "Cc1nc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)n(C)n1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "Cc1nc2ccccc2c(C)c1CSCc1ccc(Cl)cc1", "Cc1nsc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Clc1ccc(Cn2ncnc2Nc2ncc(Cl)cc2Cl)cc1", "O=C(CN1CCSCC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "CC(C)(O)CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "c1ccc(-c2ccnc(Nc3nnc(-c4ccccc4)s3)n2)cc1", "CCN1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)nn2)CC1", "c1ccc(-c2noc(CCc3ccc(-c4nn[n-]n4)nc3)n2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ncccc1F", "O=C(Nc1ncc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "CC(CN)C(=O)N1CCC(OCc2ccc(Cl)cc2)CC1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1", "Oc1nc(CNc2ccc(Cl)cc2)nc(-c2ccccc2)n1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cnc2[nH]ncc2c1", "c1ccc(CN2CCN(c3nnc(-c4ccccc4)s3)CC2)cc1", "Clc1ccc(C[NH+]2CCN(c3nc4cc(Cl)cc(Cl)c4s3)CC2)cc1", "C[NH+]1CCC[C@H](C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)C1", "CC1CN(CC2CCCCC2)CCN1Cc1ccc(Cl)cc1", "CC(C)C(=O)N1CCN(c2nc(Cc3ccccc3)ns2)CC1", "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1cnc(-c2cccc(Cl)c2)nc1", "O=C(NCc1cccc(Cl)c1Cl)c1ccc(Cl)c(Cl)c1Cl", "Cc1nnc(C(=O)N2CC[C@H](Cc3ccc(Cl)cc3)C2)s1", "Cc1ccc(SCC(O)=N[C@@H](C)C(=O)c2ccc(Cl)cc2)cc1", "Cc1ccc(C(=O)NCC(O)=NCCN2CCSCC2)cc1", "CC(C)N1CCC(c2nnc(Cc3ccc(Cl)cc3)s2)CC1", "Cn1nnnc1-c1ccc(S)nc1", "C[C@@H](C(=O)NCc1ccccc1)C(C)(C)c1ccccc1", "C[C@H](CC(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)cc1", "Cc1nnc(NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)s1", "CC(C)(C)c1nnc(SC[C@@H](O)c2ccc(Cl)cc2)s1", "Clc1ccc(CCSc2nnc(-c3cccc(Cl)c3)s2)cc1", "Clc1ccc(SCc2nccnc2Cl)cc1", "Cc1ccc(NC(=O)c2ccc(-c3cccnc3)nn2)c(Cl)c1", "N#C[SH](CS)c1ccc(Cl)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)nn1", "Cc1nsc(N2CCC[C@H]2C(=O)Nc2cccc(Br)c2)n1", "O=C(Nc1ccc(Cl)nc1)c1ccc(N2CCCC2=O)nc1", "O=C(NC1CCCCCC1)N1CCC(c2cccc(Cl)c2)CC1", "CC(C)(C)c1ccc(CN2CCCCC2)cc1", "O=C(NC1CCN(CC(F)(F)Cl)CC1)c1ccc(Cl)nc1", "C[NH+]1CC[C@H](NC(=O)c2nnn(-c3cccc(Cl)c3)n2)C1", "O=C(Nc1ccc(Cl)cc1)c1ccc(N=C(O)c2cncnc2)nn1", "O=C(CNc1ccc(Br)cc1)Nc1nc2ccccc2s1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "O=C(Nc1ccc(Br)cc1)C1(c2ccc(Br)cc2)CCC1", "CN(C)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)n1", "Clc1cccc(N2CCCC[C@@H]2c2noc(CC3CC3)n2)c1", "Cc1ncc2cc(CCNC(=O)c3ccccc3F)ccc2n1", "O=C(CSc1ccccc1)Nc1nnc2c(n1)CCCC2", "O=C(Cc1ccc(F)cc1)NCc1nc2ccccc2s1", "Cc1csc(C(=O)N[C@H]2CCCN(c3nc(C)cs3)C2)n1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(N[C@H](c1cccc(Cl)c1)C(F)(F)F)c1cccnn1"], "t_gen": 41.466, "t_surrogate": 0.0, "t_oracle": 41.466, "t_ddpp": 4.736, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1525, "cumulative_ddpp_steps": 3050, "wall_sec": 2859.937, "elapsed_sec": 46.202}
{"epoch": 61, "f_star": 0.34435194730758667, "n_oracle_calls": 7688, "epoch_fa_scores": [-0.5878304243087769, -0.9237105250358582, -0.6723932027816772, -0.6870243549346924, -0.43932682275772095, -0.6336570382118225, -0.6469651460647583, -0.869268000125885, -0.8076732754707336, -1.178900957107544, -0.8499414324760437, -1.3301914930343628, -1.257851004600525, -0.40215227007865906, -0.6905074715614319, -0.876542329788208, -0.3601464033126831, -1.1299856901168823, -0.8209203481674194, -0.5435280203819275, -0.7769703269004822, -0.8403161764144897, -0.9072933793067932, -0.6879101395606995, -0.8927924036979675, -1.0968307256698608, -0.7871739268302917, -0.8167155385017395, -0.9514324069023132, -0.5937715768814087, -0.4085855185985565, -0.6989603042602539, -1.0682079792022705, -0.8832563757896423, -1.1437163352966309, -1.016427993774414, -1.2097994089126587, -1.026789665222168, -1.2592439651489258, -1.737387776374817, -0.5673694610595703, -0.8058913350105286, -0.7434697151184082, -1.0768355131149292, -0.9753188490867615, -1.071276068687439, -0.47112563252449036, -0.45681971311569214, -0.7313199639320374, -1.4463140964508057, -1.7987394332885742, -0.6995747685432434, -0.9577584266662598, -0.7030592560768127, -0.7468482851982117, -0.695682942867279, -0.40432724356651306, -0.6829119324684143, -0.9112922549247742, -1.0645132064819336, -0.7304497957229614, -1.0069295167922974, -0.5733104944229126, -0.5108994841575623, -0.8360071778297424, -0.747681736946106, -1.1087987422943115, -0.5826515555381775, -0.7104966044425964, -0.7393056154251099, -0.7153449058532715, -0.488377183675766, -0.8827507495880127, -0.6034818291664124, -1.417819619178772, -0.7301610708236694, -0.5716438293457031, -1.787392020225525, -1.283669114112854, -0.7006109952926636, -1.0946489572525024, -0.3917672634124756, -0.5696459412574768, -1.2672383785247803, -0.9955424070358276, -0.6517857909202576, -0.7364991307258606, -1.1037476062774658, -0.6900309324264526, -1.1427359580993652, -0.4575936198234558, -0.6828872561454773, -0.7344966530799866, -0.5263311862945557, -0.78773432970047, -0.623947024345398, -0.7631264328956604, -0.9708734750747681, -1.3507307767868042, -0.845030665397644, -1.8757400512695312, -0.8595265746116638, -0.6277801394462585, -0.8126488327980042, -0.7273709177970886, -0.6511859893798828, -0.8715416193008423, -1.1815664768218994, -0.8652575016021729, -0.35719266533851624, -0.5876356363296509, -0.7476739883422852, -0.541122317314148, -0.8282046914100647, -0.9732915163040161, -0.6822437644004822, -0.6082544922828674, -0.6877816319465637, -0.5580218434333801, -0.8090530037879944, -0.8627429008483887, -1.1565113067626953, -0.739812970161438, -0.4746348261833191], "epoch_fa_smiles": ["Cc1nc2nc(NC(=O)Nc3ccc(Cl)cc3)ncc2s1", "Brc1ccc(CN2CC[NH+](Cc3ccc(I)cn3)CC2)cc1", "Cc1nnc2cc(C(=O)Nc3cccc(C4CC4)c3)sn12", "O=C(Nc1ccc(N2CCCC2)cc1)c1nc2nccnc2s1", "O=C(Nc1nc(-c2nn[n-]n2)cs1)c1ccc(Cl)c(Cl)c1", "Cc1ccc(C(=O)Nc2ncc(-c3ccc(Cl)cc3)nn2)cn1", "Cc1ccc(NC(=O)c2nn(-c3ccccc3)nc2C)c(C)n1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "c1ccc(-c2nnc(C[NH+]3CCN(c4ncccn4)CC3)s2)cc1", "C[NH+](C)[C@H](C(=O)NCc1cccc(Cl)c1)C(C)(C)C", "Cc1ncccc1C(=O)NC[C@@H](O)Cc1nc2ccccc2s1", "O=C(Nc1ccccc1)c1nc2cnccc2s1", "CCc1ccc(OCCNc2nc(C)sc2C)cc1", "CCc1nnc(Sc2ccc(Cl)cn2)n1-c1ccc(I)cc1", "O=C(Nc1cnc(Cl)c(-c2ccccc2)n1)c1ccc(Cl)cc1", "CN1CC2(CCN(Cc3nnc(-c4ccccc4)s3)CC2)CC1=O", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nc2ncc(C(=O)NCc3ccc(Cl)cc3)nc2s1", "Cc1nc(-c2ccc(Cl)cc2)ccc1C(=O)Nc1ccccn1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "CC1CC[NH+]([C@@H](C)c2nc(Cc3ccc(Cl)cc3)no2)CC1", "C[NH+]1CCN(Cc2nc(Cc3ccc(Cl)cc3Cl)no2)CC1", "CC(C)C(=O)N1CCC[C@H]1NC(=O)c1ccc(Cl)nc1", "O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)CCN2", "C[C@@H]1CSCCN1c1ccc(NC(=O)c2ccc(Cl)cn2)cc1", "Brc1ccc(-c2ccc(NCc3cccc(Br)c3)nn2)cc1", "CCn1c(C)nnc1-c1ccc(CN2CCN(C)CC2)cc1", "Cn1cc(NC(=O)c2ccc(Cl)nc2)c(-c2nn[n-]n2)n1", "O=C(Cc1ncc(Cl)cc1Cl)NCc1ncnc2ccccc12", "O=C([C@@H]1CCCc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1", "c1ccc(-c2noc(C[NH+]3CCN(c4ncccn4)CC3)n2)cc1", "c1ccc(Nc2ccc(-c3nnc(-c4ccncc4)s3)cn2)cc1", "COc1ccc(-c2ncc(C[NH+]3C[C@@H](C)O[C@@H](C)C3)s2)cc1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)nn1", "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)N1CCC2CCCCC21", "O=C(CCc1cnccn1)NC1CCN(c2ccccn2)CC1", "O=CNc1ccc(-c2nn[n-]n2)nc1", "Cc1nsc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)n1", "Nc1ccc(NC(=O)c2cnc(-c3ccccc3Cl)nc2)cc1", "Cc1csc(N2CCC[C@H]2NC(=O)c2ccc(Cl)nc2)n1", "Nc1ccc(CC(=O)NCc2nc3ccccc3s2)cc1", "Cc1cc(NC(=O)c2cnn(C)n2)n(-c2ccccc2)n1", "Cc1ccc(-n2cc(NC(=O)c3cnn(C)c3)cn2)cn1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3)n2C)cc1", "O=C(Nc1ccc(O)cc1)C(=O)Nc1ccc(Br)cc1", "O=CNCc1ccc(Br)cc1", "Cn1nc(C(=O)NCc2ccc(Cl)nc2)c2ncccc21", "C[C@H](NC(=O)CCc1ccc(Br)cc1)c1cncnc1N", "COc1cc(Cl)c(Cl)c(C(=O)Nc2cc(C)cc(C)c2)c1", "Cn1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cn1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nnc(SCc2ncccc2Cl)n1-c1ccc(Cl)cc1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)nc1", "Clc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "O=C(NCc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2", "CC[C@H](C)[C@H](C)C(=O)NCc1nnn(-c2ccccc2)n1", "CN(CC1CCSCC1)c1nnc(-c2ccc(Br)cc2)n1C", "Cn1nnc(-c2ccccc2)c1CSc1ccc(Cl)cc1Cl", "O=C(Cc1ccncc1)Nc1nnc(-c2ccccc2)nc1Cl", "Fc1ccc(Cc2noc(Cc3ccc(Cl)cc3Cl)n2)cc1", "C[C@H](NC(=O)C(C)(C)C)c1ccc(N2CCSCC2)cc1", "Cc1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1Cl", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)NC1CCc2ccccc2CC1", "Cc1oc(-c2cc(Cl)ccc2Cl)nc1C(=O)Nc1ccccc1", "Cc1ccc(-c2nnc(SCc3cc(Cl)ccc3Cl)s2)cc1", "Cc1nnc(-c2ccc(NC(=O)c3cn(C)cn3)cc2)s1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Clc1ccc(CNc2ccc(Cl)cn2)cc1", "Nn1c(SCc2ccc(F)cc2)nnc1-c1ccc(F)cc1", "Cc1cc(S(=O)(=O)Nc2nc3ccccc3s2)c2ccccc2n1", "O=CNCc1ncc(Cl)cn1", "Cc1ccc(C(=O)N[C@H](C)CCc2cccc(Cl)c2)cc1", "Cc1ncc(C(=O)Nc2cnnn2-c2ccc(Cl)cc2)s1", "CC(C)CNC(=O)NCCc1ccc(Cl)cc1Cl", "Clc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "C[C@H](C(=O)NCCc1ccc(Cl)cc1)[NH+]1CCN(C)CC1", "Cc1cccc(N2CC[C@H](NC(=O)c3cccnn3)C2=O)c1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Nn1c(SCc2ccc(Br)cc2)nnc1-c1ccc(F)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "O=C(Nc1ncn(-c2ccccc2)n1)c1cnc2n[nH]nc2c1", "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccn1", "Fc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "Cc1nnc(NC(=O)C(=O)Nc2ccc(Cl)cc2Cl)s1", "O=C(Nc1ccc(Cl)c(F)c1)c1scnc1-c1nn[n-]n1", "Cn1cc(C(=O)Nc2ccc(F)cc2)c(-c2nn[n-]n2)n1", "C#CCN1CCN(c2nnc(-c3ccc(Cl)cc3)n2CC)CC1", "Cc1cc(NC(=O)c2nncs2)n(-c2ccc(Cl)cc2)n1", "CC1(C)CCCC[C@H]1NC(=O)COc1ccc(Cl)cc1Cl", "CC(C)c1ccc(NC(=O)C(C)(C)c2ccccc2)cc1", "NC(=O)N1CCC[C@@H](NC(=O)c2cnc3ccccc3n2)C1", "CCNc1ccc(Cl)cc1", "C[C@@H](NC(=O)[C@H](C)c1cccc(Cl)c1)c1ccc(Br)cc1", "Sc1nnc(Cc2ccc(Cl)cc2)n1Cc1ccccc1Cl", "C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1cc(F)ccc1Cl", "Cc1cc(C)c(C)c(CNC(=O)Cc2cccnc2C)n1", "O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl", "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)cc1", "C[C@H]1C[NH+](C)CCN1C(=O)Nc1ccc(-c2ccncc2)cc1", "CN(Cc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(F)cc1", "Clc1cccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)c1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "Fc1ccc(Cc2noc(Cc3ccc(Cl)cc3Cl)n2)cc1", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1", "O=C(Cc1ccc(Br)cc1)NCc1nc2ccccc2s1", "Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1csc2ncccc12", "CCc1nnc(N2CCC(C)CC2)n1Cc1ccc(Cl)cc1", "O=C(Nc1ccc2nnsc2c1)c1ccc(-c2nn[n-]n2)cn1", "C[NH+]1C[C@@H](NC(=O)c2csnn2)[C@H](c2ccc(Cl)cc2)C1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "Nc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "Cc1nccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC1CCN(c2ncccn2)CC1)c1ncc(Cl)cc1Cl"], "t_gen": 38.88, "t_surrogate": 0.0, "t_oracle": 38.88, "t_ddpp": 4.889, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1550, "cumulative_ddpp_steps": 3100, "wall_sec": 2903.707, "elapsed_sec": 43.77}
{"epoch": 62, "f_star": 0.34435194730758667, "n_oracle_calls": 7812, "epoch_fa_scores": [-0.5896074771881104, -0.906568706035614, -0.8960832953453064, -0.5390138030052185, -1.0720983743667603, -1.1310160160064697, -1.777565836906433, -1.5449684858322144, -0.963042140007019, -0.6378140449523926, -0.9400458335876465, -0.6948181390762329, -1.2764610052108765, -0.769873857498169, -0.7909182906150818, -0.8059707880020142, -0.6440744996070862, -0.8277759552001953, -0.9157518148422241, -1.0038766860961914, -0.46428266167640686, -0.9122205972671509, -0.46683773398399353, -0.9578480124473572, -0.867175281047821, -0.6908442378044128, -1.4342968463897705, -1.2280250787734985, -0.7883924841880798, -0.7996297478675842, -0.8040375709533691, -1.3375301361083984, -1.1943750381469727, -1.3777940273284912, -1.1494694948196411, -1.462686538696289, -0.9153909683227539, -0.7466805577278137, -0.6671425700187683, -0.7075446248054504, -0.550168514251709, -0.731120228767395, -1.1544514894485474, -0.5469719171524048, -0.9691669940948486, -0.7294934988021851, -0.9754921793937683, -0.8483806848526001, -1.1499195098876953, -1.0705773830413818, -0.8694814443588257, -0.7842007279396057, -0.788497269153595, -0.16911275684833527, -0.9275492429733276, -0.823560357093811, -0.2181384414434433, -1.5348560810089111, -1.0651700496673584, -0.3175898492336273, -0.8978737592697144, -0.5344512462615967, -0.8592857122421265, -1.0745792388916016, -1.2315057516098022, -1.3778539896011353, -1.0254019498825073, -1.527712106704712, -0.4977322518825531, -1.1349146366119385, -0.8112528324127197, -0.610883891582489, -0.837521493434906, -0.9678240418434143, -0.4335966408252716, -0.7084349393844604, -1.3144848346710205, -0.8566078543663025, -0.9667536616325378, -1.0569826364517212, -1.1156131029129028, -0.8964498043060303, -0.9994649887084961, -1.116599440574646, -1.9146772623062134, -0.7658262848854065, -0.13492688536643982, -0.9087589383125305, -1.2696666717529297, -0.7621075510978699, -1.1672325134277344, -0.9220827221870422, -0.5370874404907227, -0.876166820526123, -0.8034096360206604, -0.4122755825519562, -0.9737263917922974, -1.062674880027771, -1.1503690481185913, -0.9265460968017578, -1.03122878074646, -0.6520025134086609, -0.7322983741760254, -0.7459891438484192, -0.9359081983566284, -1.154534101486206, -1.949972152709961, -0.951326847076416, -0.7556947469711304, -1.1653317213058472, -0.7446649074554443, -0.8715550303459167, -0.980914831161499, -0.5058579444885254, -0.8571109175682068, -0.6346452832221985, -1.3144705295562744, -1.4878709316253662, -0.9921810626983643, -1.1001423597335815, -0.9714184403419495, -1.1016623973846436, -0.045517828315496445, -0.2864610552787781], "epoch_fa_smiles": ["Cc1ccc(-c2nnc(SCc3ccc(Br)cn3)n2N)cc1", "O=C(N[C@H]1CCCCN1c1ccc(Cl)cc1Cl)c1ccccc1", "C[NH+]1CC[C@@H](NC(=O)c2cccnc2)[C@H](c2ccc(Cl)cc2)C1", "CN(C)c1nc(SCc2ccc(I)cc2)nc2ccccc12", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cn1", "O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)C1CCCCCC1", "O=CN1CCN(C2CCCCC2)CC1", "Cc1ccc(N2CC[NH+](CC(=O)NCC(C)C)CC2)cc1", "Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)nn1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "Cc1cccnc1NC(=O)C[NH+]1CCN(c2ccccc2)CC1", "Cc1ccc(C(=O)NC2CCN(c3ncccc3C)CC2)nn1", "O=C(c1ccc(Cl)cc1Cl)N1CCC[C@H](Cc2cccnc2)C1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cc1ccc(C(=O)N2CCC(Sc3ccccc3Cl)CC2)nn1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nc1", "C[C@H]1CN(C(=O)Nc2ccc(Cl)cn2)CC[C@H]1C(=O)[O-]", "O=C(Nc1cnc(N2CCCCCC2)nc1)c1ccc(Cl)cc1", "Cc1nnc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1", "Cc1ccc(C(=O)N2CCN(C(C)c3ccccc3)CC2)nn1", "O=C(Nc1ccc(Br)nc1Cl)C1CCN(c2ncccn2)CC1", "COc1cc(C(=O)N2CC[NH+](C(C)C)[C@@H](C)C2)ccc1O", "O=C(c1ccc(Cl)nc1)N1CCN(C(=O)c2cccs2)CC1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Br)cc3)c2)s1", "O=C(N1CCCCCC1)N1CC[NH+](Cc2ccc(O)cc2)CC1", "O=C(C[NH+]1CCc2sccc2C1)NCc1ccc(Cl)cc1", "CCC(C)C(=O)Nc1nnc(-c2ccc(C(C)C)cc2)s1", "CCC(NC(=O)CN1CCN(C)CC1)c1sc(C)nc1C", "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)nn1", "C[C@](O)(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "CC(C)CC(=O)N[C@H]1CCN(c2ccc(C(C)C)cc2)C1", "CC(C)(C)c1ccc(C(=O)N[C@@H]2CC23CCC3)cc1", "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "CCOc1ncc(NCCc2cccc(Br)c2)cn1", "CC(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)nc2)CC1", "O=C(c1nccnc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "C[C@H](CN1CC[NH+](C)CC1)NC(=O)c1ncc(Cl)cc1Cl", "O=C(Nc1ccccc1Cl)N1CCSC[C@@H]1c1ccc(Cl)cc1", "Cc1nnc(-c2csc(NC(=O)c3cccc(Cl)c3)n2)s1", "CCCCc1noc(C2CCCN(C(=O)c3cnc(C)s3)C2)n1", "O=C(c1csc2ccccc12)N1CC[NH+](C[C@@H]2CCCO2)CC1", "Cc1cc(C(=O)N2CC[NH+](CC3CC3)CC2)c(Cl)cc1Cl", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)nc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2cn[nH]c2n1", "O=C(c1csnn1)N1CC2(CC[NH+](Cc3cnsn3)C2)C1", "O=C([O-])CN1CCC(C(=O)Nc2nsc3c2CCCC3)CC1", "CC(=O)N1CCC(NC(=O)c2ccc(F)c(C)c2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "NC1CCCCC1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "Cc1cnc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nc1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccsn3)CC2)nc1", "O=C(c1ccc(I)nc1)N1CCN(C(=O)C2CCCC2)CC1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C([C@@H]1CCC2(CCCC2)O1)N1CC[NH+](CC2CC2)CC1", "O=C(N[C@@H]1C[C@@H]1C1CCOCC1)c1ccn(C2CCCCC2)n1", "Cc1cc(C(=O)NCc2ccc(Cl)cc2Cl)c(C)nc1C", "Cc1nc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)cs1", "Cc1nc(Cl)cnc1CNC(=O)c1ccc2c(c1)CCN2", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "O=C(NC(CO)Cc1ccc(Cl)cc1)c1ccc(Cl)cn1", "O=C(Cc1ncccn1)Nc1ccc(N2CCCC2=O)cc1", "C[NH+]1CCN(c2ccc(NC(=O)C3([NH3+])CCC3)cc2)CC1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "Nc1nc(-c2ccc(F)cc2)ns1", "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2Br)nn1", "O=C(N[C@H]1CCC[NH+](C2CCCCCC2)C1)c1cccc(Cl)c1", "Cc1nnc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)s1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "C[C@H](Cc1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1Cl", "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)nc(C2CC2)n1", "Cc1ccc2nc(NC(=O)c3cnn(C(C)C)c3)sc2c1", "Nc1nnc(-c2ccc(Cl)cc2)s1", "O=C(Nc1ccc(Cl)nc1)C(=O)Nc1ccc(Cl)nn1", "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cn1", "Cc1nccc(N2CCC(C)(NC(=O)C3CCOCC3)CC2)n1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)nn1", "Cc1nnc(-c2ccc(C(=O)N[C@@H]3CC[NH+](C)C3)cc2)s1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "O=C(Cc1cnc2[nH]ncc2c1)NCc1ccc(Br)cc1", "CC(=O)N1CCOC(C)(C)C1", "O=C(NCc1ccnc2ncnn12)N1CCc2ccccc2C1", "O=C(c1ccc2c(c1)CCCC2)N1CCN(c2ncc(Cl)cc2Cl)CC1", "O=C(NC1CC(c2ccc(Br)cc2)C1)c1ccc(F)nc1", "[NH3+]CCCC(=O)N[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1", "Cc1ccc(C(=O)N[C@H]2CCN(c3nnc(C)s3)C2)cn1", "Cc1ccc(CNC(=O)N2CC3(CC[NH2+]CC3)C2)cc1Cl", "CC1(C)CCC(C(=O)NCc2ccc(Cl)c(Cl)c2)S1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cn1", "O=C(c1nnn2c1CCCC2)N1CCC[C@@H]1Cc1ccccc1", "O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2nncs2)CC1", "Cc1nnc(-c2ccc(Cl)cc2)cc1C(=O)N1CCC[C@]2(CC[NH2+]C2)C1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "O=C(C1CCCCC1)N1CC[C@H](CN2CCc3cccnc32)C1", "Cc1cccc(N2CC[C@@H](C(=O)NC3CCC34CC4)C2)c1", "[NH3+][C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "C[NH+]1CCCC[C@H]1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "COc1nc(Cl)cnc1N1CCN(C(=O)c2ccccn2)CC1", "O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1nn[n-]n1", "Cn1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cn1", "Cc1ccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)s1", "O=C(Cc1ccc(F)cc1F)NCCc1ccc(Br)cc1", "CC(C)(C)c1ccccc1", "CC(C)(C)c1ccc(CC(=O)Nc2ccc(Br)nn2)cc1", "Cc1nsc([C@@H]2CCC[C@H]2NC(=O)c2ccc(Cl)cc2)n1", "O=C(NC[C@@H](O)CC1CCOCC1)c1ccc(Cl)c(Cl)c1", "O=C(NCc1nnc2n1CCCC2)N1CC[C@H](C2CC2)C1", "Cc1nc2ccc(CNC(=O)C3CC[NH+](C)CC3)cc2s1", "Cn1cc(-c2nn(C)cc2NC(=O)C2CCCCC2)cn1", "Cn1ccnc1C1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "Cc1ccc(C(=O)NCc2nn(C)c3ccccc23)nn1", "Cc1nc2c(CNC(=O)c3ccc(Cl)nc3)cccc2s1", "Nc1nnc(-c2ccc(Cl)cc2)s1", "Cc1ccc(-c2nnc(N)s2)cc1", "O=C(Nc1ccc(Cl)nc1)C(=O)Nc1ccc(Br)nc1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cn1", "Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)nn1", "O=C(N[C@H]1CC12CCCCC2)c1ccc(-c2ccccc2)nn1", "CC1CCCCN1C(=O)c1ccc2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2c1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c2ccccc2n1"], "t_gen": 40.281, "t_surrogate": 0.0, "t_oracle": 40.281, "t_ddpp": 4.549, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1575, "cumulative_ddpp_steps": 3150, "wall_sec": 2948.539, "elapsed_sec": 44.831}
{"epoch": 63, "f_star": 0.34435194730758667, "n_oracle_calls": 7936, "epoch_fa_scores": [-0.6989182233810425, -0.755759060382843, -1.4111251831054688, -0.7325009703636169, -0.803591787815094, -0.9354721307754517, -0.632134735584259, -1.1495897769927979, -0.8773201107978821, -0.9978190064430237, -0.7297235727310181, -0.8259885907173157, -0.72132807970047, -0.26540905237197876, -0.9395484924316406, -0.8838496208190918, -0.5599968433380127, -1.0086629390716553, -0.6051502823829651, -0.6742579936981201, -1.0998053550720215, -0.7201458215713501, -0.6580928564071655, -0.7221801280975342, -1.008593201637268, -0.7900152206420898, -0.5833679437637329, -1.4401111602783203, -0.5200220942497253, -1.1268445253372192, -0.6181254982948303, -0.8489726185798645, -1.1082735061645508, -0.6238400340080261, -1.3789576292037964, -1.4043514728546143, -0.8633408546447754, -1.0909149646759033, -0.7276086211204529, -0.7244002819061279, -0.895724356174469, -0.8047922253608704, -1.4670604467391968, -0.36127153038978577, -0.7936134338378906, -1.2224323749542236, -0.8236573338508606, -0.5252453684806824, -0.7587328553199768, -0.5782026052474976, -1.0815553665161133, -0.7065008282661438, -0.2599950134754181, -0.9010069966316223, -0.8731222748756409, -0.9696346521377563, -0.628444254398346, -1.0141655206680298, -0.6348969340324402, -0.6835616230964661, -1.1186190843582153, -1.0917370319366455, -0.8975868821144104, -0.8136910200119019, -0.8118183016777039, -1.0786800384521484, -0.6001541018486023, -0.38867315649986267, -0.8780695199966431, -0.4589408040046692, -0.830828070640564, -0.08807637542486191, -0.8758227825164795, -1.0130082368850708, -1.0773199796676636, -0.7856718301773071, -0.9039018750190735, -0.692878246307373, -0.5924689173698425, -0.876099169254303, -0.4373052716255188, -0.1957756131887436, -0.9125603437423706, -0.8490637540817261, -0.8266282677650452, -1.1298596858978271, -0.7193020582199097, -0.5987313389778137, -0.8399056792259216, -0.8480979204177856, -0.887893795967102, -0.4305514693260193, -0.6168723106384277, -0.7728633880615234, -0.528197705745697, -0.5068727135658264, -0.5835537314414978, -0.6534731388092041, -0.7278735041618347, -0.8136899471282959, -0.7769107818603516, -1.1404606103897095, -1.0825257301330566, -0.9388216137886047, -0.8888481259346008, -0.9013218283653259, -1.005460500717163, -1.0027745962142944, -0.7678471207618713, -1.146472692489624, -0.7569295167922974, -1.1443876028060913, -1.099127173423767, -0.8985287547111511, -0.6828334331512451, -0.8747346997261047, -0.587376594543457, -1.1227948665618896, -0.7999519109725952, -0.512274980545044, -1.3899277448654175, -1.3771018981933594, -0.8795021772384644, -1.040716290473938], "epoch_fa_smiles": ["O=C(c1ncncc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1nnc(N2CCC(NC(=O)c3cnn(C)c3)CC2)s1", "O=C(NCC1CC2(CCCCC2)CO1)c1ccc(Cl)nc1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)cc3)C2)s1", "C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)[NH+]1CCN(C)CC1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "O=C(Nc1ccc(-c2nccnc2Cl)cc1)c1ccc(Cl)nc1", "Clc1ccc(OCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "Cc1csc(C[C@H]2CCN(C(=O)c3ccc(Cl)cn3)C2)n1", "COc1ccc(N2CCN(C(=O)c3ccc(F)nc3)CC2)cc1", "C[C@H]1CO[C@H](c2nn[n-]n2)C[NH+]1Cc1ccc(-c2nn[n-]n2)cc1", "Cc1nc(NC2CCN(Cc3ccc(Cl)cc3)CC2)n(C)n1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nn1", "O=C(c1ccc(Cl)cn1)N1CCN(c2nc3c(s2)CCCCCC3)CC1", "Clc1cnc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)nc1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)nn1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cn1", "O=C(NC1CC[NH2+]CC1)c1ccc(-c2ccc(Cl)cc2Cl)cc1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](Cc2ccccc2Cl)CC1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cn1", "CC(C1CCCCC1)N1CCN(C(=O)c2ccc(Cl)cn2)CC1", "Cc1ncccc1NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C", "Nc1nc(-c2ccc(Cl)cc2)cs1", "Cc1nnc(NC(=O)c2nnnn2-c2ccc(Cl)cc2)s1", "O=C(CC1CC1)N[C@H]1CC[C@H]2C[NH+](C3CCCC3)C[C@@H]2C1", "O=C(NCC1CC2CCC1C2)c1cc2ccc(Cl)cc2s1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ccccc2F)CC1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1cccnc1", "O=C(NCc1ccc(I)cc1)C1CC2(CCSCC2)CO1", "Cc1ccc([C@H](O)CNC(=O)Cc2ccc(Cl)nc2)cc1", "[NH3+]c1ccc(C(=O)NCc2nc3ccc(Cl)cc3s2)cc1", "C[C@@H]1CCN(c2ccc(NC(=O)c3cnn(C)c3)cn2)C1", "CC(C)c1nc(-c2ccc(C(=O)N3CCS[C@H](C)C3)cc2)no1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(c1ccc(Cl)nc1)N1CCC2(CCCCN(c3ccccc3)C2)C1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)cc1", "Cc1ccc(CN2CCN(Cc3ccc(C)cc3)CC2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)nn1", "CCCCC(=O)N1CCC(NC(=O)c2ccc(C)cn2)CC1", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "Cc1nnc(-c2csc(NC(=O)c3ccc(Br)cc3)n2)s1", "CC(C)c1nsc([C@H]2CCCN(Cc3cccc(Cl)c3)C2)n1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)cc1", "Cc1nnc(C[C@H]2CCCN2C(=O)c2ccc(I)cc2)s1", "Cc1nc(C)c(N2CCN(C(=O)c3ccc(I)cc3)CC2)nc1C", "O=C(c1ccncc1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1cc2cncnc2[nH]1)N1CCC[C@H]1CC1CCCCC1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)nc1", "O=C(N[C@@H]1CCc2n[nH]nc2C1)c1ccc(-c2nn[n-]n2)cc1", "CC1(C)CC[C@H](NC(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(Cl)cc1", "Cn1nncc1C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1", "CS(=O)(=O)N1CCN(c2ccc(C(=O)N3CC[NH2+]CC3)cc2)CC1", "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1", "O=C(Cc1ccc(Cl)cc1)NCc1nnc2n1CCCC2", "Fc1ccc(NCc2ccc(-c3ccc(Cl)cc3)nn2)nc1", "O=C(Nc1nc2ccccc2s1)c1cn(-c2ccccc2)nn1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cn1", "Cc1nnc(N2CCC[C@@H]2NC(=O)c2ccc(Cl)nc2)s1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "Cc1nnc(-c2ccc(C(=O)N[C@H](CO)C(C)C)cc2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "COC(=O)C1CCC([NH+]2CCN(c3ncnc(C)n3)CC2)CC1", "Cn1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21", "Cc1n[nH]c(C)c1C(=O)N1CC[C@@H](Nc2ccccn2)C1", "O=C([O-])N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "COc1cc(Cl)ccc1C(=O)N1CCC(c2ccccc2)CC1", "CSCCC(=O)N1CCN(C(=O)c2cc(C)nc(C)n2)CC1", "CCC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1", "C[NH+]1CCC(CNC(=O)c2nc3ccc(Cl)cc3s2)CC1", "O=C(N[C@@H]1CCCN(c2ccncc2)C1)c1ncc(Cl)cc1Cl", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "Cc1nc(Cl)cc(C(=O)NCc2nc3ccccc3s2)n1", "Cc1nc(C)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1C", "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccnnn2)CC1", "Cn1c(Cl)cnc1C(=O)Nc1ccc(N2CCOC2=O)cc1", "O=C(c1ccc(C2CC2)nc1)N1CCN(c2ncccn2)CC1", "O=C(NC1CC(F)(F)C1)N1CCC[C@H](C2CCCCC2)C1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccnnc1Cl", "Cc1nnc(NC(=O)N2CCN(c3ccccn3)CC2)c(C)n1", "CSc1ccc(C(=O)N2CCN(c3ncc(F)cn3)CC2)cc1", "Cc1ccc(C(=O)Nc2ccc(-c3ccncn3)cc2)c(C)n1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)n1", "O=C(NCc1nnc2n1CCCC2)c1ccc(Cl)c(Cl)c1", "Cc1nnc(-c2ccc(C(=O)N3CCCC4(CC[NH+](C)CC4)C3)cc2)s1", "O=C(NC[C@H](O)c1ccc(Cl)cc1)c1ccc(Cl)c(Br)c1", "O=C(Nc1ncnnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)nn1)C1CCN(c2ncccc2Cl)CC1", "Cc1ccc(C(=O)NCCc2ccc(Cl)c(Cl)c2)c(C)n1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1ncn(C2CCCC2)n1", "NC(=O)c1nc(-c2ccc(C(=O)N3CCSCC3)cc2)ns1", "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "O=C(c1ccc(Cl)c(Cl)c1)N1CC[NH+](CC2CCC2)CC1", "C[NH+]1CCCN(C(=O)Nc2ccc(C(C)(C)C)nn2)CC1", "c1ccc(Cc2ccc(-c3nnc(-c4ccncc4)o3)cc2)nc1", "Cc1nsc(CCNC(=O)C(=O)N2CCCC(C)C2)n1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccncc2)CC1", "O=C(N[C@H]1CCN(c2nc3ccccc3s2)C1)c1cccnc1", "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "Cc1ccc(C(=O)NC2CN(c3ccc(Cl)cn3)C2)cn1", "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "O=C(c1ccccn1)N1CCN(CCc2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccn2)CC1", "O=C(c1ccc(Cl)cn1)N1CCN(CCc2ccccc2)CC1", "Cc1cc(O)ccc1C(=O)N1CC[NH+](Cc2ccccn2)CC1", "Cc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)nn1", "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1csc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "O=C(Nc1ccc(-c2ncccn2)cc1)c1ncc(Cl)cc1Cl", "O=C(NC[C@H]1CC[NH+](C2CC2)C1)c1cn[nH]c1Cl", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "O=C(c1nnn(-c2ccc(Cl)cc2)n1)N1CC=C(C2CCCCC2)C1", "O=C(c1ccc(F)cc1Cl)N1CCOCC1", "C[C@@H]1CN(C(=O)NCCCc2ccc(Cl)cc2)C[C@H](C)O1", "O=C(NCCCc1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1", "CCN1CCC(c2cccc(NC(=O)c3nncn3C)c2)CC1"], "t_gen": 40.496, "t_surrogate": 0.0, "t_oracle": 40.496, "t_ddpp": 5.429, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1600, "cumulative_ddpp_steps": 3200, "wall_sec": 2994.465, "elapsed_sec": 45.925}
{"epoch": 64, "f_star": 0.34435194730758667, "n_oracle_calls": 8060, "epoch_fa_scores": [-1.8971681594848633, -0.8430691957473755, -0.5130205154418945, -1.9254134893417358, -1.4039503335952759, -0.9868952035903931, -0.7197703123092651, -0.6412116885185242, -0.7564061284065247, -0.5961987972259521, -1.2375720739364624, -0.9976661801338196, -0.9333878755569458, -0.9189087748527527, -0.8470672369003296, -0.941965639591217, -0.9449074268341064, -0.888676106929779, -0.886012077331543, -0.7635141611099243, -1.099312663078308, -0.8936640024185181, -0.8761305212974548, -0.55522620677948, -0.6603196263313293, -0.644465446472168, -1.107016682624817, -0.8360540866851807, -0.7940148711204529, -0.8342025876045227, -0.6124422550201416, -1.2581067085266113, -1.0289711952209473, -0.8197511434555054, -1.4939324855804443, -0.822236955165863, -0.6306599974632263, -0.8069853186607361, -1.0142836570739746, -0.8388691544532776, -1.700032114982605, -0.9175083041191101, -0.8742178082466125, -0.8958483934402466, -0.8108884692192078, -0.7459099888801575, -0.529979944229126, -1.1171692609786987, -1.5217996835708618, -1.0485200881958008, -0.7475281953811646, -0.8199660181999207, -0.7623653411865234, -0.8499738574028015, -0.717586100101471, -0.3343283534049988, -0.6255415678024292, -0.8969585299491882, -0.9143310189247131, -1.643850564956665, -0.7527481317520142, -0.49463987350463867, -0.7587617635726929, -0.716629147529602, -0.7759168744087219, -0.7652397155761719, -1.0072145462036133, -1.0121279954910278, -0.9165939688682556, -0.7599236369132996, -0.8980249166488647, -0.8250986337661743, -0.510997474193573, -0.7787639498710632, -0.8187286853790283, -0.35899996757507324, -0.15336592495441437, -0.8652243614196777, -0.9323334693908691, -0.57496178150177, -1.2379640340805054, -1.568138837814331, -0.6390234231948853, -0.7954137325286865, -0.5272801518440247, -0.7346906661987305, -0.9620022773742676, -0.889430582523346, -0.8638364672660828, -1.0472121238708496, -1.3074344396591187, -1.4394515752792358, -0.6985011100769043, -0.7890583872795105, -0.718356728553772, -0.43407556414604187, -0.8089474439620972, -0.5153624415397644, -0.6920797824859619, -0.604381263256073, -1.1024874448776245, -0.779583215713501, -0.9825028777122498, -1.110000729560852, -1.111860752105713, -0.9858216047286987, -0.9063528776168823, -0.7141599059104919, -1.1632486581802368, -0.7858846187591553, -0.7169122695922852, -0.7300260663032532, -1.7263405323028564, -0.682449460029602, -0.7716278433799744, -1.202102541923523, -0.7550621032714844, -0.9461119174957275, -0.9898419976234436, -1.0376838445663452, -0.7571520209312439, -1.4956765174865723, -0.665312647819519, -0.8276100158691406], "epoch_fa_smiles": ["C1CCC(C[NH+]2CCCC2)CC1", "Cc1nnc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)n1C", "Cc1cc(C(=O)N2C[C@@H](O)C[C@H]2[C@@H]2C[C@H]3CCCC[NH+]3C2)sc1C", "O=C1N[C@@H]2CCCCN12", "O=C(N[C@@H]1CC[NH+](C2CCOCC2)C1)N1CCC2(CCC2)CC1", "O=C(NC1CCN(C2CCCCC2)CC1)N1C[C@H]2CCC[C@@H]2C1", "O=C(Nc1ccc(Cl)c(Cl)c1)N1CC[C@H](c2nn[n-]n2)C1", "O=C(Nc1nc2ccccc2s1)N1CCC(c2nncs2)CC1", "O=C(NC1CCN(c2nc3ccccc3s2)CC1)c1ccsn1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(c1ccncc1)N1CCN(CCc2ccc(F)cc2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccsn2)CC1", "C[C@@H]1C[C@@H](c2ccc(F)cc2)CN(C(=O)C2C[C@@H]2C[NH3+])C1", "Cc1ccc(C(=O)NC2CC[NH+](C3CCOCC3)CC2)c(C)n1", "O=C(c1ccn(-c2ccc(Cl)cc2)n1)N1CCC2(CCC[NH2+]CC2)CC1", "C[C@@H]1CCC[NH+](CC2CN(C(=O)c3ccc(Cl)cn3)C2)C1", "O=C(N[C@H]1CCCN1c1nc2ccccc2s1)N1CCOCC1", "O=C(NC1CCN(c2nc3ccccc3s2)CC1)c1ccon1", "O=C(NC1CC[NH+](C2CCCC2)CC1)c1nc2ccccc2s1", "O=C(c1nnc2n1CCCC2)N1CCC(Cn2cccn2)CC1", "O=C(NCC(=O)N1CCOCC1)c1cnc2ccccc2n1", "CC(=O)N1CCC[C@H](C(=O)Nc2cnc3ccccc3n2)C1", "Cc1nnc(-c2ccc(C(=O)N[C@H]3CC34CCC4)cc2)s1", "Cc1ccc(N2CCC(NC(=O)c3snnc3C)CC2)c(C)c1", "O=C(C1CC2(CCCCC2)C1)N1CCC(c2nc3ccccc3s2)CC1", "O=C(NC1CCN(C2CCCC2)CC1)c1cnc2nnnn2c1", "O=C(NCC(=O)N1CC(C2CCCCC2)C1)c1cnccn1", "CC[C@H](C)C[NH+]1CCC(NC(=O)c2cnc3n2CCCC3)CC1", "Cc1nnc(C(=O)N2CCN(C(=O)c3ccncc3)CC2)s1", "CC(C)[NH+]1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1", "C[NH+]1CCC(NC(=O)c2cnc(C3CCCCC3)nc2Cl)CC1", "COC(=O)N1CCN(C(=O)CC(C)(C)C2CCCCC2)CC1", "COC(=O)N1CCN(C(=O)c2ccc3c(c2)CCCC3)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)C[C@H](C)CC(C)(C)C)CC2)cn1", "CC1(C)CCN(C(=O)CNC(=O)C2CCCCC2)CC1", "O=C(NC1CC[NH+](C2CCCC2)CC1)c1nc2ccccc2s1", "O=C(Nc1nc2ccccc2s1)N1CCC(c2nn[n-]n2)CC1", "O=C(Nc1nc2ccccc2s1)c1cn(C2CC=CC2)nn1", "C[C@@H]1CN(C(=O)NCc2nc3ccccc3s2)C[C@H](C)O1", "O=C([C@@H]1CCC[NH+]1Cc1nc2ccccc2s1)N1CCSCC1", "O=C(c1ccccc1)N1CCC2(CCO2)CC1", "Cc1ccc(C(=O)N2CCC3(CC2)CC[NH+](C(C)(C)C)CC3)cn1", "O=C(c1cccc(Br)c1)N1CCN(C(=O)c2nccs2)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)nn1", "O=C(Nc1nc2ccccc2s1)c1ncnn1C1CCOCC1", "O=C(Nc1cnnn1C1CCCCC1)c1nc2ccccc2s1", "Cc1nc(C)c(C(=O)N2CC[NH+](Cc3ncccc3C)CC2)s1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Br)c1", "O=C(C1C[C@@H]2CCC[C@H]12)N1CCNCC1", "O=C(N[C@@H]1CC12CCC2)c1ccc(C2CCCCC2)nn1", "O=C(NCc1nc2ccccc2s1)N1CC[NH+]2CCCC[C@H]2C1", "O=C(Nc1nc2ccccc2s1)[C@@H]1CCC[C@@H]1c1ccccn1", "O=C1NC2(CCCC2)C[C@@H]1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "CC[NH+]1CCN(C(=O)N2CCC[C@@H](c3ccc(Cl)cn3)C2)CC1", "C[NH+]1CCN(c2nccnc2NC(=O)c2ncccc2Cl)CC1", "C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)c(Cl)c1)c1nnnn1C1CCCC1", "Cc1ccc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)nn1", "CC(C)c1nnc(C(=O)N2CCCO[C@@H](c3ccccc3)C2)s1", "CCNC(=O)NC1(c2cccc(C)c2)CCCC1", "O=C(N[C@H]1CCN(c2nc3ccccc3s2)C1)C1CCSCC1", "Cc1nn(C)c(C)c1C(=O)NCc1nc2ccccc2s1", "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(Cl)c1", "Cc1ccc(C(=O)NCc2nc3ccccc3s2)nc1C", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccn2)CC1", "O=C(c1ccccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "C[C@@H]1CN(C(=O)NCc2nc3ccccc3s2)C[C@H](C)O1", "C[C@@H]1CN(C(=O)NCc2nc3ccccc3s2)C[C@H](C)O1", "O=C(O)C1CCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)C1", "O=C(c1cc2ccccc2s1)N1CCC(Cc2nn[n-]n2)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)nn1", "CC(C)CN1CCN(C(=O)c2csc(C(C)(C)C)n2)CC1", "Cc1nn(C)cc1C(=O)N1CCC2(CC1)C[C@@H]2c1cccc(Cl)c1", "Cc1nn(C)cc1C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "Cn1nccc1C(=O)N1CCC2(CC1)CN(c1ccc(Cl)cc1)CCO2", "CCc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)s1", "Cc1cc(C)nc(C2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1", "O=C(NCc1ccc(Cl)cc1)[C@@H]1CC[C@@H]2CCCCN2C1=O", "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)nc2)CC1", "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N1CCC2(CC[NH2+]CC2)CC1", "CC(F)(F)C[NH+]1CC(NC(=O)c2cccc(Cl)c2)C1", "Cc1ncc(C(=O)NC2CCCCC2)cn1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(C(=O)C2CCC2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "CCc1c(C(=O)N2CCC(c3ccccc3Cl)CC2)cnn1C", "O=C(NC1CCCC1)N1CCC(c2nnc3n2CCCC3)CC1", "O=C(NC(=O)[C@@H]1CCc2ccc(F)cc2C1)C1CCCCC1", "O=C(c1cc2n(n1)CCC2)N1CCC[C@@H]1Cn1cncn1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "CCCCC(=O)N1CCN(C(=O)[C@H]([NH+]2CCOCC2)C(C)(C)C)CC1", "CCCCC(=O)N1CCCC2(CC[NH+](Cc3nncs3)CC2)C1", "CCNC(=O)C1CCN(C(=O)[C@@H]2CCCCS2)CC1", "Cc1ccc(C(=O)NCc2nc3ccccc3s2)nc1C", "C[C@@H]1CCN(C(=O)NCc2nc3ccccc3s2)C[C@H]1C", "O=C(NCc1nc2ccccc2s1)c1ccnc2ccccc12", "Cc1nc(Cl)cc(C(=O)NCc2nc3ccccc3s2)n1", "O=C(NCc1nc2ccccc2s1)C1CCC(F)(F)CC1", "C[C@@H]1CN(C(=O)c2ccc(-c3nc4ccccc4s3)cc2)CC[S+]1[O-]", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cn1", "O=C(NCc1nc2ccccc2s1)c1cnc2ccccc2n1", "NC(=O)c1ccc(C(=O)N2CCN(C3CCCC3)CC2)cc1", "Cc1cccnc1N1CCN(C(=O)Nc2ccc(Cl)cn2)CC1", "C[C@@H]1CCCC[NH+](CCNC(=O)c2cnc3ccccc3n2)C1", "O=C(NC[C@H](O)C[NH+]1CCCCC1)c1cnc2ccccc2n1", "NC(=O)c1ccc(C(=O)N2CCC[C@@H]([NH+]3CCCC3)C2)cc1", "C[C@@H]1CCCN(C(=O)[C@@H]2CCCN(C(=O)c3ccsn3)C2)C1", "CC(C)[NH+]1CCCN(C(=O)c2csc(-c3ccccc3)n2)CC1", "Cc1csc(C(=O)N2CCN(C(=O)c3ccnn3C)CC2)n1", "Cc1cncc(C(=O)N[C@@H]2CC[NH+]([C@H]3CC34CCC4)C2)c1", "O=C(NCC1CC2CCC(C2)C1)c1n[nH]c2c1CCCC2", "O=C(Nc1nn[n-]n1)c1ccc(-c2nc3ccccc3s2)cc1", "Cc1ccc(C(=O)NCc2nc3ccccc3s2)cc1Cl", "NOCc1nc2ccccc2s1", "O=C(Nc1nnc(-c2nc3ccccc3s2)s1)c1ccccc1", "Cc1nn(C)cc1C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "O=C(NCc1ccc(Cl)cc1)N1CCC(C2CCCC2)C1", "O=C(Nc1ccc(Cl)c(Br)c1)Nc1nc2ccccc2s1", "O=C(N[C@@H]1CCCN1c1nc2ccccc2s1)c1ccccn1", "O=C(NC1C[NH+](CCC2=CCCCC2)C1)c1cnnc(Cl)c1", "O=C(NC[C@H]1CC12CCOCC2)c1cccc2nsnc12", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccn2)CC1", "O=C(CCc1ccccc1)N1CCN(Cc2ccccn2)CC1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(F)c1", "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(F)c1"], "t_gen": 40.391, "t_surrogate": 0.0, "t_oracle": 40.391, "t_ddpp": 4.325, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1625, "cumulative_ddpp_steps": 3250, "wall_sec": 3039.181, "elapsed_sec": 44.715}
{"epoch": 65, "f_star": 0.34435194730758667, "n_oracle_calls": 8184, "epoch_fa_scores": [-0.6097573041915894, -0.5794461369514465, -1.1357500553131104, -0.8610931634902954, -0.9025716185569763, -0.973944365978241, -0.526388943195343, -0.6922804117202759, -0.2529654800891876, -1.0277525186538696, -0.7858482003211975, -0.48879876732826233, -1.1659998893737793, -0.7971629500389099, -1.445313811302185, -0.01659742370247841, -1.0723522901535034, -0.6451107859611511, -0.8875547647476196, -1.4581480026245117, -0.5360215902328491, -0.9040626883506775, -0.8552818894386292, -1.0506359338760376, -1.0535935163497925, -0.4218262732028961, -0.3450140058994293, -1.5206727981567383, -0.8713820576667786, -1.1845824718475342, -0.8103193640708923, -1.087289571762085, -1.148653507232666, -0.699647068977356, -0.43168914318084717, -0.5111842155456543, -0.780164361000061, -0.7449218034744263, -0.5227106809616089, -1.6000608205795288, -0.6746294498443604, -0.4650004506111145, -1.0310360193252563, -1.0290942192077637, -0.3199862539768219, -1.0081919431686401, -0.9046975374221802, -1.1621650457382202, -0.8933744430541992, -1.1338818073272705, -1.2118353843688965, -0.7292159795761108, -1.1203081607818604, -0.8536509275436401, -0.6958195567131042, -1.0435291528701782, -1.0940992832183838, -0.8533130288124084, -0.925606906414032, -1.3462300300598145, -0.9458779692649841, -0.5873392820358276, -0.6650518178939819, -1.712687373161316, -0.867021918296814, -0.7680091857910156, -0.8294199109077454, -0.6264012455940247, -1.4634463787078857, -0.7179339528083801, -0.7120662927627563, -0.5872676372528076, -0.8813285231590271, -0.8037477135658264, -0.09293607622385025, -0.8520041704177856, -1.1216224431991577, -0.7796843647956848, -0.47171327471733093, -0.8518415093421936, -0.772705078125, -0.7331961393356323, -0.8425479531288147, -1.8781834840774536, -0.948266327381134, -1.2682621479034424, -0.8764892816543579, -0.6847940683364868, -1.0531563758850098, -0.939367413520813, -0.5752741098403931, -1.1996864080429077, -1.2878497838974, -0.8643432855606079, -0.7087096571922302, -0.9441101551055908, -0.5252402424812317, -1.0018640756607056, -1.1901503801345825, -1.2735854387283325, -1.117465853691101, -0.6585391163825989, -0.7930826544761658, -0.6896034479141235, -1.1432260274887085, -0.9720529913902283, -0.9145774245262146, -1.2629461288452148, -1.123379111289978, -0.7428903579711914, -0.9870865941047668, -1.0341346263885498, -0.7744763493537903, -0.6628268361091614, -0.9311659336090088, -0.4635244607925415, -0.8697240948677063, -0.710964560508728, -0.6108542084693909, -0.7702644467353821, -1.0756795406341553, -0.6970006823539734, -0.9098122715950012, -0.9682967662811279], "epoch_fa_smiles": ["O=C(NC1CCN(c2ccncc2)CC1)c1ccc(Cl)nc1Cl", "Cc1nccnc1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "Cc1nccnc1CNC(=O)N1CCC2(CCC(C)C2)C1", "O=C(Cc1ccc(Br)cn1)NCc1nnc2ccccn12", "O=C(c1ccc(Cl)nn1)N1CCN(CCc2ccncc2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "Cc1nnc(-c2nnc(NC(=O)c3ccc(F)cc3)s2)s1", "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCSCC2)nc1", "Cc1nc(N2CCN(C(=O)c3ccccc3Cl)CC2)nc2ccccc12", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)n1", "Cc1cnc(NC(=O)[C@H]2CC[NH2+]C[C@@H]2c2ccccc2)c(C)n1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(-c2ccccc2)nn1", "O=C(CCc1ccc(Cl)c(Cl)c1)NCCc1ccnnc1", "CC(C)[C@@H](C(=O)NCc1ccc(Cl)c(Br)c1)C1CC1", "Clc1ccc(Cl)c(Cc2ncno2)c1", "Cc1ccc2sc(C(=O)N3CCN(c4ccc(Cl)cc4Cl)CC3)nc2c1", "O=C(N1CCC(c2ccccc2)CC1)N1CCN(C2CC2)CC1", "O=C(NC1CCN(c2cnccn2)CC1)c1ccc(Cl)cc1Cl", "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)cn3)cc2)CC1", "O=C(Cc1ccccn1)NC[C@@H](O)Cc1ccc(Br)cc1", "O=C(Nc1ncc(Cl)cn1)c1cnc(-c2ccc(Cl)cc2)nc1", "Cc1cnc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)cn1", "O=C(Nc1ccc(Br)cn1)N1CCCN(c2ncccn2)CC1", "CC(C)(F)C(=O)N1CSC[C@H]1NC(=O)c1ccccn1", "Cn1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)nn1", "Cc1ncc(C(=O)Nc2cccc(C(F)(F)F)n2)c(Cl)n1", "Cc1nc(C2CC2)cnc1NC(=O)c1ccc(Cl)c(Cl)c1", "C[C@@H]1C[NH+](CC2CC[NH+](C)CC2)CCN1Cc1ccccc1", "CCC(=O)NC1CC[NH+](Cc2cc(O)c(Cl)cc2Cl)CC1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "O=C(Nc1cccnc1N1CCCCCC1)c1ccc(Cl)nn1", "Cc1ccc(C(=O)Nc2ncccc2Cl)nn1", "C[C@H]1Cc2cc(CNC(=O)c3ncccc3F)ccc2O1", "Cc1nn(-c2ccccc2)nc1C(=O)N1CCC[C@@H](C(C)C)C1", "Cc1nc(C)nc(C(=O)NCCc2ccc(Cl)c(Cl)c2)n1", "O=C(Nc1ncc(Cl)nc1Cl)C1CCN(c2ccccn2)CC1", "O=C(c1ccc(Cl)nc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "O=C(CCOc1ccc(Cl)c(Cl)c1)Nc1nccnc1Br", "Cc1ccc(C(=O)Nc2ccc(Cl)c(C3CC3)n2)c(Cl)c1", "O=C(NC1CCCC1)N[C@@H]1CCC[NH+](C2CC2)C1", "O=C(c1cccc(C(F)(F)F)n1)N1CCC[C@@H](C2CC2)C1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(C(F)(F)F)cn1", "C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)c1cncnc1", "FC(F)(F)c1ccc(C[NH+]2CC[C@H](c3ccccc3)C2)nn1", "Cn1nnnc1-c1cccc(NC(=O)c2ncc(Cl)cc2Cl)c1", "CC(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccccn2)CC1", "Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2ccccc21", "Cc1ccc(CNC(=O)C(=O)N2CCS[C@@H](C)C2)cn1", "CN(C)c1cccnc1N1CCN(C(=O)c2ccccn2)CC1", "O=C(c1cccc(Oc2ncccc2Cl)c1)N1CCC(O)CC1", "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccccc1Cl", "Cc1ccc(-c2nnc(C(=O)N3CC[NH+](C(C)C)CC3)s2)cc1", "Cc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)nc1", "[NH3+]c1ccc(C(=O)N[C@H]2CCCN(c3ncccc3Cl)C2)cn1", "O=C(c1cnccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)cc1O)N1CCC[C@H](Cc2ccccc2)C1", "Nc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)nn1", "Nc1ccncc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "C[C@@H]1CCCC[NH+]1CCNC(=O)Cc1ccc(Cl)c(Cl)c1", "CC(C)[C@@H]([NH3+])C(=O)Nc1ccc(OC2CCCCC2)nc1", "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1cncc(F)c1", "Cc1nsc(C(=O)Nc2nc(C)c(-c3ccccc3)s2)n1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cnc2n1CCCC2", "O=CNc1ccc(N2CCOCC2)nn1", "O=C(Nc1ccc(N2CCNC2=O)nc1)c1ccc(Cl)nc1", "Cn1cc(-c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)cn1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ccccc2)CC1", "O=C(N[C@H]1CCCN(c2ncccn2)C1)c1ccc(Cl)cc1Cl", "O=C(c1ccccc1)N1CC2CCC1(CN1CCCC1)C2", "O=C(Nc1nc(-c2ccccc2)nc(Cl)c1Cl)c1ccccc1", "Cc1cc(C(=O)NC2CCN(c3ncccn3)CC2)c(F)cn1", "O=C(Nc1ncc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(Cl)cc1Cl", "Cc1ccc(C(=O)N[C@@H]2CCN(C3CC3)C2=O)cc1Cl", "Cc1ccc2nc(C)n(Cc3noc(-c4cc(Cl)ccc4Cl)n3)c2c1", "Cc1ccc(Cl)c(C(=O)N2CC[NH+](Cc3cnccn3)CC2)c1", "CCOc1ccc(NCc2cc(Cl)ccc2Cl)nn1", "[NH3+][C@@H](C(=O)NCc1cc(Cl)ccc1Cl)c1ccc(F)cc1", "O=C(Nc1cnc(N2CCCCC2)c(Cl)c1)c1cncc(Cl)n1", "Cc1ccc(C(=O)NC[C@H](O)c2ccc(Cl)c(Cl)c2)cn1", "O=C(Nc1noc2ccccc12)c1ccnc(-c2nn[n-]n2)c1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "FC(F)(F)c1ccc(Nc2nnc(-c3ccccc3)s2)nc1", "FC(F)(F)c1ccccc1", "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccn2)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccncc3)CC2)c(O)c1", "Cc1ccc(NC(=O)C2CCN(c3cnccn3)CC2)c(Cl)c1", "Cc1cnc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)s1", "CCc1ccc(NC(=O)c2nc3ccccc3c(=O)[nH]2)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(C)nn3)CC2)cc1", "Cc1ccc(CNC(=O)c2cnc3nc(C)sc3c2)nn1", "Nc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)nc1", "O=C(Nc1ccc(F)cc1Cl)c1ccccn1", "Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)c(C)n1", "Cc1nnc(N2CCC(C(=O)Nc3ccc(Br)cc3)C2)s1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nn1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ncccc2Cl)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(Cl)n1", "O=C(Nc1nnns1)N[C@@H]1C[C@H]1C1CCOCC1", "CC(C)c1nnc(NC(=O)NC2CC=CC2)s1", "O=C(c1cccc(Cl)n1)N1CCN(CCc2ccccc2)CC1", "Cc1cc(Cl)ccc1NC(=O)c1nnn(-c2ccccc2)c1C", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1F", "O=C(Nc1nc(-c2ccccn2)cs1)c1nc2ccccc2s1", "O=C(c1ccccn1)N1CCN(CCc2ccc(Cl)cc2)CC1", "C[C@@H]1CN(C(=O)c2ncnn2C)CC[NH+]1CCc1ccccc1", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2cccc(Br)c2)CC1", "O=C(c1ccc(Cl)cc1)N1CCCN(Cc2ccccc2)CC1", "CC(=O)N1CCC[C@@H](NC(=O)Cc2ccc(Cl)nc2)C1", "Cn1cc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cn1", "Cc1cccc(C(=O)N2CC[NH+](Cc3ccccn3)CC2)c1N", "O=C(c1ccc(Cl)nn1)N1CCC[NH+](Cc2ccccc2)CC1", "O=C(Nc1ccc(F)c(N2CCCCC2)c1)c1ccc(Cl)cn1", "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1ncc(Cl)cc1Cl", "O=C(Nc1ccc(N2CCNC2=O)cn1)c1ccc(Br)cc1", "O=C(N[C@H]1C[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cn1", "Cc1nnc(-c2cccc(NC(=O)c3cnn(C)c3)c2)s1", "O=C(NCCc1n[nH]c2ccccc12)c1nc2ccccc2s1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1cc(Cl)ccc1NC(=O)c1cc(C)n(-c2ccccc2)n1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)cn1", "Cc1nnc(N2CCC[C@@H]2NC(=O)c2ccc(Cl)nc2)s1", "FC(F)(F)c1csc(C[NH+]2CCN(c3ccccc3)CC2)n1", "FC(F)(F)c1cccc(-c2nnc(C[NH+]3CCCCC3)o2)c1"], "t_gen": 40.936, "t_surrogate": 0.0, "t_oracle": 40.936, "t_ddpp": 4.365, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1650, "cumulative_ddpp_steps": 3300, "wall_sec": 3084.483, "elapsed_sec": 45.302}
{"epoch": 66, "f_star": 0.34435194730758667, "n_oracle_calls": 8308, "epoch_fa_scores": [-1.0143330097198486, -1.0104082822799683, -0.6884110569953918, -0.8663739562034607, -1.3005672693252563, -0.4743224084377289, -0.8478049039840698, -0.5975558757781982, -1.3883634805679321, -0.6149307489395142, -0.6976771950721741, -0.43852534890174866, -0.14565010368824005, -0.24624358117580414, -0.6978874206542969, -0.8820309042930603, -0.9281366467475891, -0.712415337562561, -0.810253918170929, -0.8115729093551636, -0.28069761395454407, -0.7692400813102722, -0.8206202983856201, -0.7787991166114807, -0.7549448609352112, -0.8540369272232056, -0.6154458522796631, -0.7955283522605896, -1.2985371351242065, -1.4833117723464966, -0.8467727303504944, -0.9672986268997192, -1.0012154579162598, -0.34131401777267456, -0.8054865002632141, -0.36397144198417664, -0.7267722487449646, -0.5350083708763123, -1.5229307413101196, -1.4048579931259155, -1.683058500289917, 0.05670465528964996, -1.1465809345245361, -1.4434101581573486, -0.5665838718414307, -1.0502772331237793, -0.853171706199646, -0.7372074127197266, -0.7956229448318481, -0.4824044704437256, -0.42193326354026794, -1.0146032571792603, -0.8064106702804565, -0.5374881029129028, -0.22910283505916595, -0.8420574069023132, -0.4229757487773895, -0.7919546365737915, -1.702606439590454, -1.8103597164154053, -0.7667168974876404, -0.8237920999526978, -1.0451745986938477, -0.7141071557998657, -1.1446055173873901, -1.8715072870254517, -0.663125216960907, -0.640876293182373, -0.5206934213638306, -0.6938708424568176, -0.4343884587287903, -0.828449547290802, -0.7878534197807312, -1.201219916343689, -0.5521769523620605, -0.46137893199920654, -0.670158863067627, -0.5966818332672119, -0.911038875579834, -0.9021271467208862, -1.2114148139953613, -0.46038690209388733, -1.1236766576766968, -1.1084846258163452, -0.38457199931144714, 0.0930277481675148, -0.9036537408828735, -1.761228084564209, -0.7848612666130066, -0.9916470646858215, -1.0628199577331543, -1.9035831689834595, -0.554161548614502, -0.16310039162635803, -0.6203242540359497, -0.6648692488670349, -0.18720895051956177, -0.9319222569465637, -0.792219340801239, -1.2120769023895264, -1.0665695667266846, -0.7039594650268555, -0.9452705383300781, -0.18039102852344513, -0.6130803823471069, -0.9954518675804138, -0.46264132857322693, -1.4131046533584595, -0.5657776594161987, -0.7414278984069824, -0.9706411361694336, -0.7893432974815369, -0.8206949234008789, -0.4300357401371002, -0.1842973232269287, 0.023526879027485847, -0.7097223401069641, -0.7641642689704895, -0.3651652932167053, -0.7288097739219666, -1.7030861377716064, -0.4484148323535919, -0.7641881108283997, -0.5112510323524475], "epoch_fa_smiles": ["[NH3+][C@H](CC(=O)NCc1ccc(Cl)nc1)c1ccc(Cl)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)nc1", "Cn1ncc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "Cc1ncncc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "O=C(NC[C@H](O)Cc1ccc(O)cc1)c1ccc(Cl)cn1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Fc1cnc(-c2ccc(Cl)cc2)c(NCc2ccccc2)n1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "CC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1", "Cn1nc(-c2ccc(Cl)cc2)nc1SCc1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1F)c1cnc(-c2ccncc2)nc1", "Cc1nc(C)nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Cc1ccc2ccc(C(=O)N3CCN(c4ncc(Cl)cn4)CC3)nc2c1", "O=C(Nc1ncnc2sccc12)c1cnn(-c2ccccc2)n1", "O=C(NC1Cc2ccccc2C1)c1nnc(-c2ccccc2)s1", "C[NH+]1CCC(C(=O)Nc2ccc(-c3ccc(F)cc3)nc2)CC1", "COc1ccc(-c2noc(Cc3ccc(Cl)cn3)n2)cc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)N1Cc2cccnc2C1", "Cc1noc(C)c1C[NH+]1CCN(Cc2ccc(Cl)cn2)CC1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ncc(Cl)c(Cl)n2)CC1", "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)nc1", "CC[NH+]1CCC[C@H](C(=O)N2CCN(c3nccc(C)n3)CC2)C1", "CC(=O)N1CCN(C(=O)c2nnc(-c3ccccn3)s2)CC1", "Cc1nc(Cl)ccc1NC(=O)c1cccc(N2CCOCC2)n1", "C[NH+]1CCC(c2ccc(NC(=O)c3ccncc3Cl)cc2)CC1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CCc1ccc(-c2nnc(CN3CCSc4ccccc43)o2)cc1", "[O-][n+]1ccc(COc2ccc(-c3cccc(Br)c3)cc2)cc1", "COc1ccc(CC(=O)N2CCN(C3CCCCC3)CC2)cc1", "Cc1nc(-c2ccc(F)cc2)ccc1NC(=O)c1ccccn1", "Cc1cnc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)c(C)n1", "Cc1csc(NC(=O)c2cc(-c3ccc(Cl)cc3)no2)n1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "CN(C)c1ccc(N2CCN(C(=O)c3ccccn3)CC2)nn1", "CC(C)(C)C(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)s2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)nn1", "C[NH+]1CCN(C(=O)C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)CC1", "COc1ccc(NS(=O)(=O)Cc2cccc(Cl)c2)cc1", "CCc1cc(CN2CCCC(CC#N)C2)ccc1OC", "C[C@H]1C[NH+](Cc2ccccn2)CCN1C", "Cc1nc(-c2ccc(Cl)c(Cl)c2)c2nc(Cc3ccccc3)sc2n1", "O=C(C[NH+]1CCC(c2ccc(Cl)cc2)CC1)Nc1ncccn1", "COc1ccc(-c2nnc(-c3cccnc3)o2)cc1", "O=C(Nc1ccc(Cl)nc1Cl)c1ccc(-c2ccccc2)nn1", "C[C@]1([NH3+])CCN(C(=O)c2nc(-c3ccccc3)ns2)C1", "c1ccc(CN2CCN(c3nnc(-c4cccnn4)s3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cn1", "CSc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)cc1", "Cc1nnc(N2CCN(C(=O)C(C)(C)c3ccc(F)cc3)CC2)s1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(-c2ccccc2)nn1", "O=C([O-])[C@H]1CCCN(C(=O)c2cn(-c3ccccc3)nn2)C1", "O=C(C[C@@H]1CCc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Clc1cnc(N2CCC([NH2+]Cc3ncc(Br)cn3)CC2)nc1", "O=C(c1ccc(F)c2cccnc12)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1nnc(CC(=O)Nc2csc(-c3cccnc3)n2)s1", "Cc1csc(-c2ccc(NC(=O)c3ccc(Cl)c(Cl)n3)cc2)n1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)[nH]1", "N[C@H]1CCC[NH+](CC(F)(F)F)C1", "Nc1ccc(-c2ccncn2)cc1", "Clc1ccc(CN2CCC(c3nnc(C4CC4)s3)CC2)cc1", "O=C(c1cccc(C2CC2)n1)N1CCN(c2ccncn2)CC1", "COc1ccc(CC(=O)Nc2nc3c(s2)CCCC3)cc1", "Cn1ncc(-c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)n1", "CC[C@H]([NH3+])C(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1", "SCCc1ccc(Cl)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1cnccn1", "Cc1nnc(-c2ccc(Cl)cc2)cc1C(=O)Nc1ccccn1", "Cc1ncc(C(=O)Nc2ccc(-c3cccnc3)nn2)c(C)n1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)nc1Cl", "CC(C)(C)C(=O)N1CCN(c2nc(-c3ccc(F)cc3)ns2)CC1", "O=S(=O)(c1ccc(-c2ccccn2)cc1)N1CCN(c2ncccn2)CC1", "Cc1cc(C(=O)NCc2ccccc2)c2c(C)n[nH]c2n1", "O=C(O)C1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1", "Cc1nsc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nsc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)n1", "FC(F)(F)c1cnc(Nc2ccc(-c3nn[n-]n3)cc2)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2[nH]nnc2c1", "CN(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1", "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cn1", "CCSc1ccc(C(=O)Nc2nnc(C)s2)cc1", "O=C(NCc1nnc2n1CCCC2)c1ccc(Cl)c(Cl)c1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)nn1", "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "Cc1ccc(N2CCN(c3ncnc(-c4ccc(Cl)cc4Cl)n3)CC2)nn1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "O=C(c1cccnc1)N1CCNCC1", "O=C(c1cnccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "c1ccc(-c2nnc(CNCc3nncs3)s2)nc1", "CCc1nsc(C(=O)NCc2ccc(Cl)cc2)n1", "NCc1ccc(Cl)cc1", "O=C(Nc1ncc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "O=C(c1ccc(Cl)cc1)N1CCC(c2nc(Cl)c3ccccc3n2)CC1", "OC(CN1CCN(c2ncccn2)CC1)=NCCc1ccc(Cl)c(Cl)c1", "CSCC(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)s2)CC1", "Clc1ccc(-c2nnc(N3CCN(c4nc5ccccc5s4)CC3)s2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "Cc1nsc(NC2CCN(C(=O)[C@H]3CC[NH+](C)C3)CC2)n1", "CNc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cn1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Cc1nsc(NC(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "CSc1ccc(C(=O)N2CCN(c3cc[n+]([O-])cc3)CC2)cn1", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nc2ccccc12", "O=C(Nc1nnc(-c2ccncc2)s1)c1nc2ccccc2s1", "CC(=O)N1CCN(C(=O)c2ncsc2-c2ccccc2)CC1", "Cc1c(NC(=O)c2cc(Cl)ccc2Cl)nnn1-c1ccccc1", "CC(C)(O)Cc1ccc(C(=O)Nc2ccc(Cl)nc2)cc1", "Cc1nc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cs1", "Cc1ncccc1C(=O)NC1CCN(c2ccc(Cl)cn2)CC1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "COc1ccc(C(=O)N2CCC(c3ncc(C)nn3)CC2)cn1", "O=C(NC1CCN(c2ncc(Cl)cn2)CC1)c1nccnc1Cl", "Cc1nc(-c2ccc(Cl)cc2)nc(N2CCN(CC(F)(F)F)CC2)n1", "Cc1nc2c(cc1C(=O)N1CCN(c3ncc(Cl)cn3)CC1)CCCC2", "CC(C)c1cnc(N2CCN(C(=O)c3cccnn3)CC2)nc1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2Cl)CC1", "CCc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)s1", "Cc1ccc(CCC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1", "O=C(N[C@H]1CC12CCC2)N1CCNCC1", "CCc1nnc(N2CCN(c3ccc(-c4nn[n-]n4)cc3)CC2)s1", "Cc1cnc(C(=O)NC2CCN(c3cccnc3)CC2)c(C)n1", "Clc1ccc(-c2nnc(Cl)nc2SCc2ccccn2)cc1"], "t_gen": 40.551, "t_surrogate": 0.0, "t_oracle": 40.551, "t_ddpp": 4.62, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1675, "cumulative_ddpp_steps": 3350, "wall_sec": 3129.657, "elapsed_sec": 45.171}
{"epoch": 67, "f_star": 0.34435194730758667, "n_oracle_calls": 8432, "epoch_fa_scores": [-0.13879895210266113, -0.7165091633796692, -0.4928273558616638, -0.7662672400474548, -0.8705213069915771, -0.7315232157707214, -1.084261178970337, -0.9767990112304688, -0.5599817633628845, -0.6335493922233582, -0.5571348667144775, -1.0642379522323608, -1.0132501125335693, -1.0654082298278809, -0.8103047013282776, -0.4539073407649994, -0.44238409399986267, -0.8124579191207886, -0.8194880485534668, -1.8726038932800293, -0.6330854296684265, -0.44946417212486267, -1.413489580154419, -0.6754332780838013, -1.173702359199524, -0.7023690342903137, -1.3260828256607056, -0.4678139090538025, -0.37635868787765503, -0.8507224917411804, -0.6114299893379211, -0.810553789138794, -0.8853917717933655, -1.33255136013031, -1.2257076501846313, -0.7911511659622192, -0.6715180277824402, -0.7315515875816345, -0.5292367935180664, -0.3867143988609314, -0.806692361831665, -0.6050539612770081, -0.7692769765853882, -0.5633776187896729, -0.9084690809249878, -0.6705228090286255, -0.8287444114685059, -1.0197992324829102, -1.114428162574768, -0.5204610228538513, -0.622116208076477, -0.6830461621284485, -0.8410137891769409, -0.728606104850769, -0.876393735408783, -0.9652182459831238, -0.1356973797082901, -0.8333138823509216, -0.9915028214454651, -1.3647266626358032, -0.8054875731468201, -0.826537013053894, -0.863907516002655, -0.9428910613059998, -0.7535738945007324, -0.7382448315620422, -0.7148211598396301, -1.3824836015701294, -0.6018536686897278, -0.752669095993042, -0.8939064145088196, -0.9525999426841736, -0.8707351684570312, -0.44568225741386414, -0.7887538075447083, -0.6859369277954102, -0.15299536287784576, -1.0300428867340088, -0.5970611572265625, -0.760370671749115, -0.8110432028770447, -0.7361190915107727, -0.8985101580619812, -0.8745590448379517, -0.7327824831008911, -0.6942529082298279, -0.9605827927589417, -0.23488008975982666, -1.3680055141448975, -1.236487865447998, -0.7460368275642395, -1.5280622243881226, -1.3598785400390625, -0.7962849736213684, -0.7198118567466736, -1.4635154008865356, -0.3208487927913666, -0.7582400441169739, -0.43056830763816833, -1.0290839672088623, -1.1226764917373657, -0.4856742322444916, -0.9733673930168152, -0.7018158435821533, -0.8085182905197144, -0.8129168152809143, -0.7014318704605103, -0.8270560503005981, -0.522445797920227, -0.543186366558075, -1.1317425966262817, -1.0122183561325073, -0.6354798674583435, -1.427364468574524, -0.7045570611953735, -0.7949427962303162, -0.650598406791687, -1.1560423374176025, -0.463531494140625, -0.825027346611023, -1.1514846086502075, -0.8931483626365662, -1.103681206703186, -0.8701552152633667], "epoch_fa_smiles": ["Cc1nc(C2CCN(C(=O)C3CCCCC3)CC2)c2cc(Cl)ccc2n1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "CC1CCC(CSc2nnc(-c3ccc(Cl)cc3)s2)CN1C", "O=C(c1ccc(Cl)nc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "C[C@H]1CCc2c(C(=O)NCc3ccc(Cl)cc3)n[nH]c2C1", "O=C(Cc1cnccn1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Clc1ccc(C[NH2+][C@H]2CCC[C@H](c3ccc(Br)cc3)C2)cc1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cc1nncnc1C(=O)Nc1ccc(-c2ccc(Cl)cn2)cc1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "CC(C)(N)C(=O)N1CCC([NH2+]Cc2ccc(Cl)cc2)CC1", "Clc1cnc(N2CCCCC2)c(Cl)n1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(F)nn1", "O=C1CCCCN1c1nnc(SCc2ccc(Cl)cc2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NCc1ccc(Cl)cc1Cl)c1cnc2c(n1)CCC2", "Cc1nsc(CC(=O)NCc2cc(F)cc(Br)c2)n1", "Cc1csc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "SCc1ccc(Cl)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1nc2ccccc2s1", "Fc1ccc(-c2nsc(NCc3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(CCc2ccc(Br)cc2)nc1", "Cn1c(SCc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1", "CCc1cccc(C(=O)NCc2nc(C)ns2)c1", "O=C(Nc1ccc(-c2cncnc2)cc1)c1ccc(F)nc1Cl", "CC(C)CC(=O)N1CCC(OCc2ccc(Cl)cc2)CC1", "Clc1ccc2nc(-c3ccc(C[NH+]4CCN5CCCC[C@H]5C4)cc3)oc2c1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ncc(Cl)cc1Cl", "Cc1nnc(C(=O)N2CC[C@@H](Cc3ccc(Br)cc3)C2)s1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CC1CC[NH+](Cc2cccc(Nc3ncnc(Cl)n3)c2)CC1", "CC(C)(C)c1ccc(CC(=O)Nc2nccnc2Cl)cc1", "CC(=O)NC1CCN(C(=O)Cc2ccc(C)nc2)CC1", "CCc1ccc(NC(=O)Nc2ncc(Br)s2)cc1", "C[C@@H]1CCN(C(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)C1", "C[NH+]1CCN(c2ncc(C(=O)Nc3ncccc3Cl)cn2)CC1", "Cc1ccc(C(=O)Nc2cc(-c3ccccc3Cl)nn2C)cc1", "Cn1nc(-c2ccc(Cl)cc2)nc1NCc1cccc(Cl)n1", "Clc1ccc(Cc2nnc(Sc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(C[NH+]2CCN(c3nnc(C4CC4)s3)CC2)cc1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Clc1ccc(N2CCC[C@H]([NH2+]Cc3ncccn3)C2)cc1Cl", "Clc1ccc(-c2noc(CSc3ccc(Cl)cc3Cl)n2)cc1", "Cc1nc(Cl)nc(-c2ccc(OC[C@H]3CCCCO3)cc2)n1", "Cc1nnc(C[C@H]2CCCN2C(=O)c2ccc(Cl)cn2)s1", "O=C([C@H]1CCC[NH+]1Cc1nc2ccccc2s1)N1CCCCC1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "Clc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)c1n[nH]c2c1CCCC2", "Cc1nnc(-c2ccc(CSc3ccc(Cl)nc3)cc2)n1C", "Cc1nnc(C[NH+]2CCN(Cc3ccc(Cl)cc3)C[C@H]2C)s1", "CCN1CCN(C(=O)c2cnc(-c3ccc(Cl)cc3)nc2)CC1", "N#CCc1ccc2nc(C(=O)Nc3ccc(Cl)cc3)sc2c1", "N#Cc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)nc1", "Clc1ccc(-c2ccc(CSc3ccccc3)cc2)cc1Cl", "Clc1cccc(C[NH+]2CCc3nc(-c4[nH]nc5ccccc45)ncc3C2)c1", "Cc1cnc(C(=O)N2CCC(Cc3ccc(Cl)cc3)CC2)nc1", "C[NH+]1CCN(c2ncc(NCc3ccc(Cl)cc3)cn2)CC1", "OC(CNCc1ccc(F)cc1)=NCc1ccc(Cl)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "COC(=O)c1ccc(N2CCN(c3ncc(Cl)cn3)CC2)cc1", "Cc1ncc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)cn1", "Clc1ccccc1C[NH+]1CCN(Cc2nc3ccccc3s2)CC1", "O=S(=O)(Nc1nnc(-c2ccccc2)s1)c1ccc(Cl)c(Cl)c1", "Cc1nc(NCc2ccc(Br)cc2)nc(-c2ccncc2)n1", "O=C(CC1CSC1)Nc1ccc(-c2ccc(Cl)cc2)cc1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "Cc1cnc(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "Nc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "C[C@H]1C[NH2+]CCN1c1cccc(NC(=O)c2ccc(Cl)cn2)c1", "O=C1CN(c2ccc(F)cc2)CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1", "[N-]c1nccnc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "Cc1nsc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cn2)CC1", "Cn1cc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cn1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1cn(C(O)=Nc2ccccn2)c(CNc2ccc(C#N)cn2)n1", "C[C@H]1C[C@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1", "CN(Cc1nc(-c2ccc(Cl)cc2)no1)c1ccc(Cl)cn1", "Cc1nccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "CN1CCC2(CCC[NH+](Cc3nc(-c4ccc(Cl)cc4)no3)C2)CC1", "CC(C)[NH+]1CCC(NC(=O)Cc2cc(Cl)ccc2Cl)CC1", "Cc1nnc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)s1", "O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cc(Br)ccn1", "CC(C)c1ccc(NC(=O)c2cc(Cl)nc(Cl)c2Cl)cc1", "CC(=O)N1CCC[C@H](NC(=O)Cc2ccc(Cl)cc2)C1", "CCS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)nc2)cc1", "CSc1ccc(C(=O)N2CCN(c3ncc(F)cn3)CC2)cc1", "O=C(Nc1ccc(N2CCCC2)cc1)C(=O)N1CCCCC1", "CC1CN(Cc2ccc(Cl)cc2)C(Cc2ccccc2)CO1", "Cc1ccc(-c2nnc(NCc3ccc(Cl)cc3)n2C)cc1", "Clc1ccc(-c2ccc(NCc3cccc(Cl)n3)nn2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "CCCc1ccc(C(=O)N2CCN(c3nnc(C)s3)CC2)cc1", "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)nc1", "O=C([O-])C1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1", "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)nc1", "Nn1c(SCc2ccc(Cl)cn2)nnc1-c1ccc(Cl)cc1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cn3)CC2)cc1", "NS(=O)(=O)c1cnc(CNC2CCc3cc(Cl)ccc3C2)nc1", "Cc1nccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(Nc1nn[n-]n1)c1ccc(-c2nc3ccccc3s2)cc1", "O=C(c1nccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1ncncc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Clc1ccc(Cn2nnc(Nc3ccc(Cl)cc3Cl)n2)cc1", "Fc1ccc(SCc2noc(-c3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc([C@H]2C[C@@H]([NH2+]Cc3ccc(Cl)cn3)CCO2)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1", "CN1CCN(Cc2ccc(C[NH+]3CCN(C)CC3)cc2)CC1", "O=C(c1nccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1nccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cn1", "CC(C)c1ccc(NC(=O)[C@H](C)N2CC[NH+](C)CC2)cc1", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](c2ccc(Cl)cc2)CO1", "Clc1ccc(CN2CCN(Cc3ncccn3)CC2)cc1Cl", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "c1ccc(C[NH+]2CCN(c3nnc(-c4ccncn4)s3)CC2)cc1", "O=C(N[C@H]1CC12CCC2)c1cnn(-c2ccc(F)cc2)c1", "CC(C)(C)C[NH+]1CCC[C@@H](NC(=O)c2ccc(Cl)nn2)C1"], "t_gen": 42.219, "t_surrogate": 0.0, "t_oracle": 42.219, "t_ddpp": 4.903, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1700, "cumulative_ddpp_steps": 3400, "wall_sec": 3176.781, "elapsed_sec": 47.123}
{"epoch": 68, "f_star": 0.34435194730758667, "n_oracle_calls": 8556, "epoch_fa_scores": [-0.4940136969089508, -0.9129396080970764, -0.8591646552085876, -0.46539387106895447, -0.5149874687194824, -0.11791019886732101, -2.5206708908081055, -1.0512628555297852, -0.7802884578704834, -0.31271040439605713, -0.42163121700286865, 0.08788634091615677, -0.610925555229187, -0.5193082094192505, -0.7911683917045593, -1.3410727977752686, -1.235628366470337, -0.7909782528877258, -0.4893072843551636, -0.9351654648780823, -1.3904074430465698, -1.5136911869049072, -1.0231236219406128, -0.7046510577201843, -0.6365284323692322, -0.44636380672454834, -0.5983076095581055, -0.9012393951416016, -1.1291556358337402, -0.6932992339134216, -0.6059904098510742, -0.7552975416183472, -0.541656494140625, -1.0616114139556885, -0.7146755456924438, -0.9233840107917786, -0.46044597029685974, -0.8003242611885071, -2.5206708908081055, -0.2422487586736679, -0.747979462146759, -0.8758811354637146, -1.4203970432281494, -0.6413278579711914, -0.7363865971565247, -0.9822335243225098, -0.6109582185745239, -0.9789319038391113, -0.9516119956970215, -0.867258608341217, -0.23808158934116364, -0.2793394923210144, -0.8264527320861816, -0.7804901599884033, -1.4449825286865234, -1.026084065437317, -0.5447443723678589, -0.5066061019897461, -0.8080262541770935, -0.12329158186912537, -0.866334855556488, -0.6836047172546387, -0.9142259955406189, -0.8637549877166748, -0.3412226140499115, -0.6429396867752075, -1.2801332473754883, -0.35336732864379883, -0.34919217228889465, -0.6064276099205017, -0.1455315202474594, -0.39353519678115845, -0.7263659834861755, -0.258239209651947, -0.8015462160110474, -0.7488270401954651, -1.113918662071228, -0.6484339237213135, -1.1536310911178589, -2.5206708908081055, -0.8034634590148926, -0.9553267359733582, -0.5200214982032776, -0.6856957077980042, -0.8324785232543945, -0.5487832427024841, -0.689664900302887, 0.11916889250278473, -0.6954960227012634, -0.9737560153007507, -0.8940460681915283, -0.23167560994625092, -2.5206708908081055, -0.29575657844543457, -0.6820522546768188, -0.7918630242347717, -1.3432135581970215, -0.9011070728302002, -0.21697229146957397, -0.7445991039276123, -2.5206708908081055, -1.0217077732086182, -1.2586078643798828, -0.6822652816772461, -0.5793569684028625, -0.9054470062255859, -0.9992789030075073, -0.803764820098877, -0.8438845276832581, -0.6861069798469543, -1.0580741167068481, -0.5477175116539001, -0.8340781927108765, -0.9056582450866699, -0.5524523854255676, -0.915239691734314, -0.8458659648895264, -0.13707098364830017, -0.40791624784469604, -1.229258418083191, -0.61716628074646, -0.6264723539352417, -0.6174815893173218, -0.7344057559967041], "epoch_fa_smiles": ["O=C(N[C@H]1C[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cn1", "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)[C@@H]1CCCSC1", "Nc1nc(Cl)nc(NCc2cccc(C(F)(F)F)n2)n1", "CCn1nnnc1N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1", "Clc1ccc(-c2nc3n(n2)CC[NH+](Cc2ccc(Cl)c(Cl)c2)C3)cc1", "C", "Clc1ccc(CNc2ccc(N3CCOCC3)cc2)cc1Cl", "Cc1nc2c(C(=O)NCc3cccc(Br)c3)cccn2n1", "Cc1cc(N2C[C@H]3CC[NH+](Cc4ccc(Cl)cc4)C[C@@H]3C2)nc(C)n1", "Cc1n[nH]c2c1CC[C@H](C(=O)NCc1ccc(Cl)nn1)C2", "O=C(c1ccc(Cl)cc1Cl)N1CCc2nc(-c3ccc(Cl)cc3)sc2C1", "Cc1nn(C)cc1CNC(=O)c1cc(Cl)c(Cl)cn1", "Cn1cc(C(=O)N2CCCN(c3ccc(Cl)cn3)CC2)c2ccccc21", "CC(C)[S+]([O-])CC(=O)N1CCC[C@H](c2ncc(-c3ccccc3)s2)C1", "O=C(Cc1ccccn1)Nc1ccc(N2CCNC2=O)cc1", "CSc1cccc(CNC(=O)c2cnc(C)s2)c1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ncc(Cl)cc1Cl", "O=C(NCc1ncc2sccc2n1)c1ncnc2ccccc12", "Cc1ccc(CNC(=O)c2ccc3c(n2)CCCC3)cn1", "O=C(ONSCN1CCN(c2ccccc2)C1=O)c1ccccc1", "O=C(NCc1ccc(Cl)cc1)[C@@H]1CCC2(CCCCC2)O1", "Cn1c(NC(=O)Nc2ccc(Cl)cc2)nc2ccccc21", "CC(C)Cn1c(NCc2ccc(Cl)cc2)nc2cccnc21", "O=C(Nc1nnc(-c2ccccc2)nc1Cl)c1ccc(F)cc1", "Cc1ccc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2F)c(C)n1", "O=C(Nc1ccc(C(F)(F)F)nn1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl", "Cc1cc(C)nc(CN2CCN(Cc3ccccc3)CC2)n1", "Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1S(N)(=O)=O", "C[C@@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)c1ccc2c(c1)OCCO2", "Cc1ncsc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc2n1CCCC2", "O=C(c1ccc(Cl)cc1)N1CCC(CC[NH+]2CCSCC2)CC1", "C[NH+]1CCN(C(=O)NCc2nc3ccc(Cl)cc3s2)CC1", "O=C(NC[C@H]1CCC[NH+]2CCC[C@@H]12)N1CCc2ccccc2C1", "O=C(NCc1nnc2n1CCCC2)c1ccc(Cl)c(Cl)c1", "Cc1nc(CC(=O)NCc2ccc(Cl)c(Cl)c2)n[nH]1", "C", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1", "Nc1cc(Br)ccc1C(=O)Nc1ccc(N2CCOCC2)nc1", "O=C(NCc1ccncn1)Nc1ccc(Cl)nc1", "Brc1ccccc1[C@H]1CCCN1Cc1nnc(-c2ccccc2)s1", "O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(Cl)cc2s1", "O=C(NCc1ccc(Cl)nc1)c1ccc2c(c1)CCCC2", "O=C(N[C@H]1CCCN(c2ncccn2)C1)c1ccc(Cl)cc1Cl", "Clc1ccc(C[NH+]2CCN(Cc3ccccn3)CC2)cc1Cl", "CC1CCC(CNC(=O)c2ccc3c(n2)CC[NH2+]C3)CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cccc2c1OCO2", "C[C@H]1CN(Cc2ccc(Cl)cc2)CCN1c1nc2ccc(Cl)cc2s1", "C[C@H]1C[NH+](Cc2nnc3ccc(Cl)cn23)CCN1c1ccc(Cl)cc1", "Cc1nnc(SCCc2ccncc2)n1-c1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)cc1)c1cnc2c(n1)CCCC2", "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "COc1ccc(-c2ccc3nc(Cc4ccccc4)sc3c2)cc1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cn1", "Cn1cnnc1C[NH+]1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1", "O=C(NCc1ccc(Cl)cn1)c1ccc2c(n1)CCCC2", "Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)cc2)c1C", "Cc1nc2ccccn2c1C(=O)NCc1ccc(Cl)cc1", "Cc1nc2ncc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "O=C(c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(Cl)cc1Cl", "O=C(N[C@H]1CCN(c2ccccn2)C1=O)c1ccc(Cl)nc1", "Cc1csc(N2CCCN(C(=O)c3cc(C)nc4ccccc34)CC2)n1", "C[C@@H]1C[NH+](Cc2nn(-c3ccc(Cl)cc3)c3ccccc23)C[C@@H](C)O1", "c1ccc(Sc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1", "Cc1nc(CNC(=O)c2cc3ccc(Cl)cc3s2)c(C)s1", "Cc1ccc2nc(C[NH+]3CCN(c4ccc(Cl)cc4)[C@H](C)C3)sc2c1", "C[C@@H]1C[NH+](Cc2ccc(-c3nnc4ccc(Cl)cn34)cc2)C[C@H](C)O1", "Clc1ccc(C[NH+]2CCc3nnc(-c4ccc(Cl)c(Cl)c4)n3C2)cc1", "C[C@@H]1C[C@H](C)C[NH+](Cc2nn(-c3ccc(Cl)cc3)c3c2CCCC3)C1", "Clc1ccc(C2(CSc3ccc(Cl)c(Cl)c3)CC2)cc1", "Cc1nc(C)n(Cc2ccc(Cl)cc2)c1-c1ccc(Cl)c(Cl)c1", "Cc1ccc(CNC(=O)c2cnc3c(n2)CCCC3)cn1", "C[C@@H]1CN(c2ccc(C[NH+]3C[C@H]4CCC[NH+](C)[C@@H]4C3)cn2)C[C@@H](C)O1", "C[C@H]1Cc2cc(NC(=O)Nc3ccc(I)cc3)ccc2O1", "Cc1nc(NC(=O)Nc2ccc(Br)cn2)c2n1CCCC2", "O=C(c1ccncn1)N1CC[NH+](CCc2ccc(Cl)cc2)CC1", "C", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "O=C(NCc1ccc2c(c1)CCCN2)c1ccc(Cl)cn1", "O=C(NCc1ncc(Cl)cc1Cl)c1ccc2c(n1)CCC2", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nn1", "Cc1cc(Cl)ccc1C(=O)N[C@@H]1C[C@H]1c1ccc(Cl)cc1", "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cn3)cc2s1", "O=C(c1ccc(Cl)cc1Cl)N1CCc2nc(-c3ccc(Cl)cc3)nn2C1", "O=C(NCc1nc2ccc(F)cc2s1)c1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(O)cc2s1", "O=C(CSc1ncccn1)N1CCN(c2ccc(Cl)cc2)CC1", "Clc1ccc(-c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)cc1", "C", "CC1(C)CN(C(=O)c2cc(Cl)ccc2Cl)C[C@H]1c1ccc(Cl)cc1", "O=C(Nc1cc(Cl)ccc1F)C1CCN(c2ncccn2)CC1", "O=C(NC1CC[NH2+]CC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "CCc1ccc(NC(=O)Nc2cnn(C)n2)cn1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1Cl", "N#Cc1c(NC(=O)Cc2ccc(Cl)c(Cl)c2)sc2c1CCCC2", "N#Cc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)nn1", "C", "Clc1ccc(C[NH+]2CCN(Cc3cccnc3)CC2)cc1Cl", "O=C(NC[C@@H]1CCCSC1)Nc1cnc(Cl)nc1", "O=C(NCc1cc2ccc(Br)cc2s1)c1cncc(Cl)c1", "Nn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1", "O=C(CC[NH2+]Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC12CCC[NH2+]CC2", "O=C(NCc1ccc(Cl)cn1)c1ccc2c(n1)CCCC2", "O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCC[NH+](C2CC2)CC1", "O=C(NCc1ccc(Cl)cn1)c1cc2ccc(Cl)cc2s1", "O=C(NCc1ncc(Cl)cn1)N1CCC2(CCCC2)CC1", "CSc1ccc(C[NH+]2CCc3nc(-c4cccnn4)sc3C2)cc1", "CC(C)[NH+]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "CC(C)(C)c1ccc(-c2noc(CC3CSCCS3)n2)cc1", "C[C@H](NC(=O)c1ccc(O)c(Cl)c1)c1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)NCCS2", "Cc1ccc2c(c1)N(Cc1ccc(N3C[C@@H](C)O[C@H](C)C3)cc1)CC2", "Cc1nc(C)nc(Cn2c(-c3ccc(Cl)cc3)nc3ccccc32)n1", "C[C@@H]1C[NH+](Cc2c[nH]c3cc(Cl)ccc23)CCN1c1ccc(Cl)cc1", "C[C@H]1C[NH+](Cc2ccc(Sc3ncccn3)cc2)C[C@H](C)O1", "Cn1nc(C(=O)NCc2ccc(Cl)cn2)c2c1CCCC2", "Cc1nc2c(s1)CN(C(=O)NCc1ccc(Cl)cn1)CC2", "Cc1nc2ccc(C(=O)NCc3ccc(I)cn3)cc2s1", "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2s1"], "t_gen": 39.702, "t_surrogate": 0.0, "t_oracle": 39.702, "t_ddpp": 4.567, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1725, "cumulative_ddpp_steps": 3450, "wall_sec": 3221.05, "elapsed_sec": 44.269}
{"epoch": 69, "f_star": 0.34435194730758667, "n_oracle_calls": 8680, "epoch_fa_scores": [-0.5906370282173157, -0.9701840877532959, -0.8346605896949768, -0.8601732850074768, -1.1207482814788818, -1.6867529153823853, -0.9188515543937683, -0.47385790944099426, -0.8263350129127502, -0.7080203890800476, -1.3044248819351196, -1.4644787311553955, -1.1029284000396729, -0.8755810260772705, -0.388342946767807, 0.03884877264499664, -1.775742530822754, -0.9518054723739624, -1.6860178709030151, -0.7471213340759277, -1.5951461791992188, -0.9939537644386292, -0.4620839059352875, -0.608906626701355, -0.779621422290802, -0.9303738474845886, -0.28213855624198914, -0.6211077570915222, -0.8680068254470825, -1.9235953092575073, -1.204756736755371, -0.6775825619697571, -0.6470869779586792, -0.4078536629676819, -0.6020075678825378, -0.3262097239494324, -0.4727429449558258, -0.7426223754882812, -0.9315989017486572, -1.6256601810455322, -1.394453525543213, -0.6025308966636658, -1.4634275436401367, -1.9064337015151978, -0.915513277053833, -0.9145490527153015, -1.0493581295013428, -0.7348997592926025, -1.2155969142913818, -0.5508238077163696, -0.9491854310035706, -0.5052493214607239, -0.8725176453590393, -0.5852183699607849, -0.6481342911720276, -0.40059375762939453, -0.7359969615936279, -0.7462847828865051, -1.8714866638183594, -1.52918541431427, -1.6960527896881104, -0.7817730903625488, -1.083950161933899, -0.8992189764976501, -0.9918056726455688, -1.5420053005218506, -0.7423990964889526, -1.4852280616760254, -1.5531483888626099, -0.8748053312301636, -0.780284583568573, -1.3255776166915894, -1.291675329208374, -0.7278926968574524, -0.7969461679458618, -1.0465993881225586, -0.870528519153595, -1.420419454574585, -0.8010668754577637, -0.7415850758552551, -1.1869535446166992, -0.5936190485954285, -1.0776259899139404, -0.8996219635009766, -1.0425782203674316, -1.038254976272583, -0.7949010729789734, -0.13418003916740417, -0.6785164475440979, -0.7128229737281799, -0.8930912613868713, -0.5782691836357117, -0.7768760919570923, -0.8185997009277344, -0.6565402746200562, -0.8107048273086548, -0.6350573897361755, -0.8551759123802185, -0.6053603887557983, -0.6106545329093933, -1.0254886150360107, -1.7072352170944214, -1.1036604642868042, -0.862736165523529, -0.43156981468200684, -1.095456838607788, -0.5299901962280273, -0.8441937565803528, -0.8644114136695862, -0.8305123448371887, -0.778429388999939, -0.8629223108291626, -0.8412014245986938, -0.40497347712516785, -1.3925641775131226, -0.866265058517456, -0.9669595956802368, -0.680367648601532, -0.9021843671798706, -1.9788458347320557, -0.9824017286300659, -1.1996585130691528, -1.2204324007034302, -1.6308279037475586], "epoch_fa_smiles": ["CCc1cccc(N(C)C(=O)c2nn(C)c3c2CCCCC3)c1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "O=C(N[C@@H]1CCC[NH+](C2CCOCC2)C1)c1ccc(Cl)cc1Cl", "CC(C)Cc1nnc(-c2ccc(NC(=O)C(C)C)cc2)s1", "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)nn1", "Clc1ccc(Cc2cccnn2)cc1", "CC1([C@@H]2C[C@@H]2C(=O)Nc2nc3ccccc3s2)CCCC1", "CC1(c2ccc(Cl)cc2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(Cl)cc1Cl", "Cc1nc(Cl)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "CC1(C(=O)Nc2ccc(N3CCNC3=O)cc2)CCCCC1", "CC(=O)N1CCC(C)(NC(=O)c2cc[n+]([O-])cc2)CC1", "CC(C)([NH3+])CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)N[C@H]2C[C@@H](c3ccc(Cl)cc3)C2)nn1", "Cc1c(CNc2ncc(Cl)cn2)nnn1-c1ccc(Cl)cc1", "Cc1nc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)nc2ccccc12", "O=CN1CCC[C@H](C2CCCCC2)C1", "Cn1nnnc1CCC(=O)N1CC[NH+](CC2CCCCC2)CC1", "CSc1nc(C)cc(C)n1", "CC(C)(C)n1nnnc1C[NH+]1CCN(c2ncccn2)CC1", "O=CN1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "Cc1c(C(=O)NC2CCCCC2)nnn1-c1ccc(Cl)cc1Cl", "CN1CC[NH+](C2CC2)C[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl", "O=C(Nc1nc(C2CCOCC2)ns1)c1cc2ccccc2s1", "O=C(Nc1ccc(C2CCCCC2)cc1)c1ccc(Cl)cc1O", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1", "Cc1cnc(NC(=O)N2CCN(c3nnc(C)s3)CC2)s1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nc1", "O=C1N[C@@H]2CCCN1C2", "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1CC1CCOCC1", "CC(C)c1nnc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "C[NH+]1CCC(CNC(=O)c2cc3c(nc2Cl)CCC3)CC1", "Cc1nn(-c2ccc(Cl)cc2Cl)nc1C(=O)NC1CCCCC1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1ccccn1", "Cn1c(-c2ccccc2Cl)nnc1N1CCC(C[C@H](O)CC(C)(C)C)CC1", "C[C@H]1CC(=O)N(C2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)C1", "Cc1nn(C)c(C)c1C(=O)NC1CCN(C(=O)[O-])CC1", "Cc1cccc(NC(=O)[C@H]2CC[C@H](C)[NH+](C3CCCCC3)C2)n1", "N#CCOc1ccc(C(=O)NC2CCCCC2)cc1", "O=C(NCc1ccc(Cl)cc1)N1CCC2(CCCC2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCSCC2)cn1", "CCc1ccc(CNC(=O)C[C@H]2CCOc3ccccc32)cc1", "Cc1ccc(CNC=O)nc1", "Cc1ccc(C(=O)NC2CC[NH+](CC(C)C)CC2)cc1Cl", "Cc1nnc(N2CCC[C@H](C(=O)NC3(C)CCCC3)C2)s1", "CC(C)Cc1ncc(C(=O)NC2C[C@@H](C)O[C@@H](C)C2)cn1", "CC(C)C[NH+]1CCN(C(=O)c2ccc(-c3nn[n-]n3)nc2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "Cc1nnc(C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)s1", "O=C(N[C@H]1CCN(C2CCCCC2)C1=O)c1ccc(Cl)cc1", "Cc1ccc(C(=O)N2CCC(Nc3nccnc3Cl)CC2)nn1", "O=C(Nc1cc2ccc(Cl)cc2n1C1CCCC1)C1CC1", "Cc1nc(N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)c(C)s1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(c2nc(O)c3ccccc3n2)CC1", "Cc1nccnc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "CCc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "Clc1cccc(Cl)c1", "Fc1ccc(CCc2ccc(Cl)cc2)nc1", "O=CNC1CCC(c2nn[n-]n2)CC1", "O=C(Nc1ccc(Cl)cc1C1CCOCC1)c1ccncc1Cl", "COc1ccc(C(=O)N2CCN(c3ccc(I)cc3)CC2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nccs2)CC1", "CC1(Oc2cccnc2)CCN(C(=O)c2nccnc2Cl)CC1", "C[NH+]1CCN(CC2(C)CC[NH+](Cc3ccccc3)CC2)CC1", "Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3)n2C)cc1", "CNC[C@H](O)Cc1ccc(Cl)c(Cl)c1", "CC1(C[NH+]2CC[C@@](O)(Cc3ccc(Cl)cc3)C2)CCC1", "c1cc(-c2nnc(N3CCSCC3)n2CC2CCCCC2)ccn1", "O=C(c1ncc(Cl)cc1Cl)N1CCC(C[NH+]2CCOCC2)CC1", "C=CCC(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc2c(c1)CCO2)c1ccc(Cl)cc1", "O=C(c1ccc(Cl)cc1)N1CCC[C@@H](Cc2ncccc2Cl)C1", "O=C(N[C@H]1CC[NH+](C2CC2)C1)c1c[nH]c2ccc(Cl)cc12", "Cn1nc(C(=O)NC2(C3CCCC3)CC2)c2ccccc21", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "CCCC[NH+]1CCC(NC(=O)c2ccc3c(c2)OCCO3)CC1", "Cc1nc(Cl)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "Cc1ccc(C(=O)NC2CCC(c3ccncn3)CC2)c(C)n1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCCCC1", "Cc1csc(C2CCC(C(=O)Nc3nnc(C)s3)CC2)n1", "CC1(C(=O)N2CCN(Cc3ccccc3Cl)CC2)CCCCC1", "CC1(C(=O)CNS(=O)(=O)c2ccc(Cl)c(Cl)c2)CCCCC1", "CC(C)(O)CNC(=O)C1CCN(c2ncc(Cl)cn2)CC1", "CC(C)[C@@H](C)C(=O)NC1CCN(C(=O)C2CCCCC2)CC1", "CC[NH+]1CCN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)CC1", "Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nc(C)n1", "CSc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "CCc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nn1", "O=C(c1ccnnc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](C2CC2)[C@@H](C2CC2)C1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnns2)CC1", "CC(C)N1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1", "Cc1cnccc1C(=O)Nc1cc(-c2ccc(Cl)cc2)nn1C", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "Cn1ccnc1C1CCN(C(=O)c2cnc(C3CC3)nc2)CC1", "O=C([O-])N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CC(C)(C(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)cn1", "CSc1ccc(Cl)cc1Cl", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "Cn1nc(C2CC[NH2+]CC2)cc1C(=O)Nc1ccc(Cl)cc1Cl", "Cc1cc(Cl)ccc1C(C)(C)CC(=O)NCC1CCCC1", "O=C(Nc1ncncc1Cl)C1CCN(c2ccc(Cl)cn2)CC1", "C[C@@H]1CCCC[NH+]1CC1CCN(C(=O)c2ccc(Cl)cn2)CC1", "Cc1nn(C2CCCC2)c(C(=O)NC2CCCCC2)c1C", "Cc1cc(Br)ccc1C(=O)NC1CCN(c2ncccn2)CC1", "CC(C)C[NH+]1CCC(NC(=O)c2ccc(Cl)c(Cl)n2)CC1", "CC(C)C[NH+]1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "CN(C)C(=O)C[C@H]1CCC[NH+](Cc2ccc(Cl)cc2Cl)C1", "Cc1nc(NCc2ccc(C(F)(F)F)cn2)nc2sccc12", "CC(C)(C)OC(=O)CN1CCSc2ncccc21", "CC[C@@H]1C[NH+](Cc2ccc(Cl)cn2)CCN1C(=O)C(C)C", "O=C(Nc1cnn(C2CCCCC2)c1)c1cc2ccccc2s1", "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ncc(Cl)cn2)CC1", "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(Cl)cc1F", "C[C@]12CC[C@H](C1)NC2=O", "CC1(C(=O)c2nccnc2Cl)CC[NH+](Cc2ccccc2)CC1", "CC(=O)N1CCC(C)(NC(=O)c2ccc(Cl)cc2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "Cn1ccc(C(=O)Nc2ccc(Cl)cc2)n1"], "t_gen": 40.865, "t_surrogate": 0.0, "t_oracle": 40.865, "t_ddpp": 4.703, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1750, "cumulative_ddpp_steps": 3500, "wall_sec": 3266.619, "elapsed_sec": 45.567}
{"epoch": 70, "f_star": 0.34435194730758667, "n_oracle_calls": 8804, "epoch_fa_scores": [-1.1548131704330444, -0.988652229309082, -1.0921396017074585, -0.7221869826316833, -0.41581058502197266, -0.9855426549911499, -0.5905141830444336, -0.9569610357284546, -0.9274319410324097, -1.1919995546340942, -0.9164228439331055, -0.7820483446121216, -0.9704092144966125, -1.1259621381759644, -1.0705798864364624, -0.8360550403594971, -0.6995647549629211, -0.858315646648407, -0.8423409461975098, -0.6984041333198547, -0.8761833906173706, -0.5642375349998474, -0.6920217275619507, -0.8604015707969666, -0.5599773526191711, -0.9737592935562134, -0.7795835137367249, -0.46781688928604126, -0.4746972620487213, -0.7903623580932617, -1.643544316291809, -0.7439112067222595, -1.7306036949157715, -0.7948206663131714, -0.7062947750091553, -0.7356769442558289, -0.3489769995212555, -0.32724833488464355, -0.922321081161499, -0.9912990927696228, -0.5607619285583496, -0.5913198590278625, -0.8146830797195435, -0.9229050874710083, -0.854456901550293, -1.7421554327011108, -1.114220142364502, -0.5754492282867432, -0.7438349723815918, -0.6716196537017822, -0.29381343722343445, -0.792697548866272, -0.5634129047393799, -0.8126985430717468, -1.0208379030227661, -0.7165027260780334, -0.724177360534668, -0.7741196751594543, -0.8778585195541382, -0.822606086730957, -0.6442108750343323, -0.7460727095603943, -1.1105793714523315, -0.8994852900505066, -0.7360637187957764, -0.8887380361557007, -0.8503973484039307, -0.7189067006111145, -1.0589544773101807, -0.5809112191200256, -0.9387408494949341, -0.7597378492355347, -1.1737139225006104, -1.001712441444397, -0.9961413741111755, -0.7628846764564514, -0.6989192962646484, -0.8597419857978821, -1.8991693258285522, -0.5416945219039917, -1.7934198379516602, -0.7178078293800354, -0.8109675645828247, -1.066860556602478, -0.8753283619880676, -0.99537193775177, -0.8397696614265442, -0.7240610122680664, -0.8147501349449158, -0.8915919065475464, -0.5429507493972778, -0.532742977142334, -1.2044636011123657, -1.0052648782730103, -0.664953351020813, -0.6289466619491577, -0.7283880114555359, -0.972284197807312, -0.8222470283508301, -0.8136072158813477, -0.48742327094078064, -0.9212921261787415, -0.6501482129096985, -1.9186406135559082, -0.8003495335578918, -0.8164286017417908, -0.9785494208335876, -0.8495404720306396, -0.5744453072547913, -1.8726061582565308, -0.8867634534835815, -0.4831691086292267, -0.9757047295570374, -0.45403024554252625, -0.7331708073616028, -0.22609801590442657, -0.6198586821556091, -5.0, -0.6569185853004456, -0.9614995121955872, -0.8808114528656006, -1.1564953327178955, -0.8464598059654236, -0.6578243374824524], "epoch_fa_smiles": ["CC[C@H](Sc1ncn(Cc2ccccc2)n1)[C@H](C)C(C)=O", "C[C@@]1(C(=O)[O-])CC[NH+](Cc2nnc(-c3ccccn3)s2)C1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "Clc1cccc(CNc2nnc(-c3ccc(Cl)cc3Cl)s2)c1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccn[nH]2)CC1", "O=C(Nc1nsc2cccnc12)c1ccc(-c2nn[n-]n2)cc1", "Nc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cn1", "Cc1sc2ccccc2c1CNC(=O)[C@H]1CC[C@H]([NH3+])CC1", "O=C(N[C@H]1CCN(c2ccccc2)C1)c1cnc2ccccn12", "COc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1", "O=C(Nc1ccc2nnnn2c1)c1cnn(C2CCCCC2)c1", "Clc1nc(Cl)nc(NCc2ccccn2)n1", "Cc1ccccc1NC(=O)c1cccc(N2CC[NH+](C)CC2)c1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)nc1", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "N=C(O)C(NCc1ccc(Cl)cc1)c1cc(Cl)ccc1Cl", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(N1CCOCC1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Clc1ccc(-c2nnc(SCc3ccc(Br)cc3)nn2)cc1", "Cc1nnc(NCc2ccc(Cl)cc2)nc1-c1ccccn1", "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2cncc(Cl)c2)cc1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cc1ccc2onc(CNC(=O)c3ccc(C)nc3)c2c1", "C[C@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)Nc1ncccn1", "O=C(C1CC1)N1CCN(c2nnc(-c3ccccc3Cl)s2)CC1", "Cc1ccc2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2n1", "CSc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)cc1", "Clc1ccc(COc2ccc(Cl)cc2)cc1", "O=C(c1ccc(Cl)cn1)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "O=CNC1(c2ccc(Cl)cc2)CCC1", "C[C@@H](C(=O)Nc1ccc(Br)c(F)c1)c1ccc(Cl)cc1", "O=C(Nc1ccc(N2CCSCC2)cc1)c1ccc(Cl)cc1Cl", "Cc1nsc(N2CC[C@@H](NC(=O)c3ccc(Cl)cn3)C2)n1", "CNC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3Cl)ns2)CC1", "CC(C)c1nnc(N2CCN(C(=O)c3ncccc3Br)CC2)s1", "COc1cccc(C(=O)N2CCN(c3cnc(Cl)cn3)CC2)c1", "O=C([O-])C1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1", "Cc1nnc(N2CCCC[C@@H]2NC(=O)c2ccc(Cl)s2)s1", "C[C@@H](NC(=O)c1ccc(Cl)cc1)C(O)=Nc1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(Cl)cc1Cl)c1cncc(N2CCOCC2)c1", "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1", "O=C(Nc1ccc(Cl)nn1)N1CCC[NH+](C2CCCCC2)CC1", "O=CN1CCN(c2ncccn2)CC1", "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)nn1", "O=C(Nc1ccc(N2CCSCC2)cc1)c1ccc(Cl)nc1Cl", "O=C(c1ccncc1)N1CCC[C@H](Cc2ccc(Cl)cc2Cl)C1", "Cc1nc(-c2ccc(NCc3ccc(Cl)cc3Cl)cc2)n[nH]1", "Cc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2Cl)c(C)n1", "Cc1cccc(C(=O)NC2CCN(c3ncncc3Cl)CC2)c1", "O=C(Nc1nc2ccccc2s1)c1ncccc1-c1nn[n-]n1", "O=C(Nc1nc2ccccc2s1)c1cccc(N2CCCC2)n1", "CC1CCN(C(=O)CNC(=O)c2ccc(Cl)nc2)CC1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "Clc1ccc(-c2nccnc2NCC2CCCCC2)cc1Cl", "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cn3)cc2[nH]1", "C[C@]1(c2ccccc2)C[C@H]1C(=O)N1CCC(c2ncns2)CC1", "CCc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)nn1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(-c2ccccc2)nn1", "C[C@@H]1C[NH2+]CCN1c1nccc(C(=O)Nc2ccc(Cl)cc2)n1", "O=C(N1CCC(CF)CC1)C1(c2ccc(Cl)cc2)CCOCC1", "CN(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)nn1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cnc(Cl)cn1", "Cc1nnc(-c2ccc(C(=O)NCCC(C)(C)C)cc2)s1", "Cc1nc(Cl)ccc1C(=O)N1CCC[C@H](Cc2cccnc2)C1", "O=C(c1cccc(Cl)n1)N1CCC(Cc2ccccc2Cl)CC1", "Cc1oc2ccccc2c1C(=O)NCc1cccc(Cl)c1", "Cc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1ccccc1Cl", "COc1ccc(N2CCN(C(=O)c3ccc(C)nn3)CC2)cc1", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "O=C(NCC[NH+]1C[C@H]1C1CCCCC1)c1ccc(Cl)cn1", "NC(=O)c1ccc(NC(=O)N2CCC[C@@H]3CCCC[C@@H]32)cc1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccn3)CC2)c(F)c1", "CC(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)nn2)CC1", "Cc1nnc(COc2ccc(-c3ccc(Cl)cc3Cl)cc2)s1", "[NH3+][C@@H]1CCN(C(=O)c2csc(Cc3ccc(Cl)cc3)n2)C1", "O=Cc1ccc(Cl)s1", "N#Cn1c(NC(=O)c2csc(C3CC3)n2)nc2ccccc21", "Cc1ccc(Cl)cc1Cl", "O=C(c1ccncn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Clc1cc(-c2nc3ccccc3s2)ccc1OCc1ccccc1", "COc1ccc(CNCC(O)=Nc2nc(O)cs2)c(Cl)c1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccc(Cl)cc3)C2)nn1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)nn1", "CSc1ccc(C(=O)N2CCN(c3ncc(F)cn3)CC2)cc1", "CCc1ncc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(c2ccccc2)C1", "COc1cc(Cl)ccc1C(=O)N1CCN(c2ncccn2)CC1", "Cc1ccc(NC(=O)c2nnc(-c3cccc(Cl)c3)s2)cc1C", "Cc1nc(C(=O)Nc2cccc(-c3nnn(C)n3)c2)ccc1Cl", "Nc1ccc(C(=O)NC[C@H](O)Cc2cccc(Cl)c2)cn1", "O=C(Nc1cncc(N2CCCC2=O)c1)c1ccc(Cl)cc1", "Fc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "Cn1c(CNc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "COc1ccc(C(=O)N2CCC[C@@](C)(C(F)(F)F)C2)nc1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nn1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1Cl", "O=C(N[C@H]1C[C@H](c2ccccc2)C1)c1cnc2ccccc2n1", "Cc1c(NCc2ccc(Cl)cc2)nnn1-c1ccc(Cl)cc1", "SCc1cccc(Cl)c1", "COc1ccc(C(=O)N2CCN(c3cccc(Cl)n3)CC2)nc1", "O=C(C1CCC1)N1CCC(c2nnc(-c3ccccc3)s2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nn1", "Cn1ccc(C(=O)Nc2cnc(-c3ccc(Cl)cc3)s2)n1", "Nn1c(SCc2ccccc2)nnc1-c1ccc(Cl)c(Cl)c1", "SCc1ccc(Cl)cc1", "CC(=O)c1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)cc1", "O=C(Nc1nnc(-c2ccccc2)s1)c1nsc2c1CCCC2", "O=C(c1ccc(Cl)s1)N1CCC[C@H](c2nc[nH]n2)C1", "CCc1nc(C(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)cs1", "CCCc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "CCc1scnc1C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1", "Cc1nnc(N2CCN(C(=O)Nc3ccc(Cl)s3)CC2)s1", "O=C1c2nnc(s2)C2CCN1CC2", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "CC[C@H](NC(=O)c1ccc(-c2nn[n-]n2)cc1)C1=CSCC1", "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)nn1", "C[C@@H]1CCCCN(C(=O)c2cncc(Nc3ccccn3)c2)C1", "Cc1nnc(-c2ccc(C(=O)N[C@H]3CC[C@@H](C)C3)cc2)s1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1"], "t_gen": 41.32, "t_surrogate": 0.0, "t_oracle": 41.32, "t_ddpp": 4.808, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1775, "cumulative_ddpp_steps": 3550, "wall_sec": 3312.747, "elapsed_sec": 46.128}
{"epoch": 71, "f_star": 0.34435194730758667, "n_oracle_calls": 8928, "epoch_fa_scores": [-0.6305601596832275, -0.7416194081306458, -0.8766538500785828, -0.6379249691963196, -1.5194646120071411, -0.38633882999420166, -0.5701528191566467, -1.079156756401062, -0.8307480812072754, -1.2635592222213745, -0.9185689091682434, -0.7701655626296997, -1.384494662284851, -0.9802476763725281, -0.6303600668907166, -0.4601792097091675, -0.6549862623214722, -0.5471193194389343, -1.4213452339172363, -1.4213472604751587, -1.6294969320297241, -1.5498088598251343, -1.3502074480056763, -1.5476170778274536, -1.3388065099716187, -0.5551211833953857, -1.6197679042816162, -0.20761440694332123, -1.7737807035446167, -1.2126214504241943, -1.541690468788147, -1.9135088920593262, -1.6682860851287842, -1.6314443349838257, -0.862360954284668, -0.8073422312736511, -0.5606406331062317, -1.074676275253296, -0.6398758292198181, -0.6635736227035522, -1.4213438034057617, -1.2747329473495483, -1.971871018409729, -1.4213263988494873, -1.3874907493591309, -1.8406428098678589, -0.696923553943634, -0.8343750834465027, -0.6935430765151978, -0.8865405917167664, -1.4213547706604004, -1.421333909034729, -1.8081402778625488, -1.8941096067428589, -1.6493793725967407, -1.4213500022888184, -5.0, -0.8858141303062439, -0.6930519342422485, -0.8988760113716125, -0.8143154382705688, -1.0757437944412231, -0.7166798114776611, -1.0338196754455566, -0.7622189521789551, -0.6513569355010986, -5.0, -1.335180640220642, -0.5794119238853455, -0.9778376817703247, -0.8744871616363525, -1.7474846839904785, -0.9950904250144958, -1.1068270206451416, -1.892361044883728, -2.0463204383850098, -1.915514588356018, -1.5741583108901978, -1.2600739002227783, -1.2288875579833984, -1.9543817043304443, -1.310190200805664, -1.5666648149490356, -1.0233179330825806, -0.8245775103569031, -0.7297077775001526, -2.5206708908081055, -1.6493782997131348, -1.0538185834884644, -0.8915263414382935, -0.9010006785392761, -0.6382738947868347, -0.862036406993866, -0.8047601580619812, -0.8558256030082703, -0.9768357872962952, -1.272902011871338, -0.39575886726379395, -0.6592377424240112, -1.1173679828643799, -1.0181519985198975, -0.7740174531936646, -1.0001543760299683, -0.8176213502883911, -1.144716739654541, -0.7156757116317749, -1.747214436531067, -1.6493744850158691, -1.6493775844573975, -2.5206708908081055, -1.0587806701660156, -0.9625574350357056, -0.9016486406326294, -0.8652708530426025, -1.023083209991455, -0.6105666756629944, -1.0157630443572998, -0.6410859823226929, -0.5039698481559753, -1.224494457244873, -0.5703279376029968, -0.9687387943267822, -0.683715283870697, -0.7770711779594421], "epoch_fa_smiles": ["O=C(Nc1nc2ccccc2s1)N1CCC(c2nn[n-]n2)CC1", "Cc1c(C(=O)NC2CC([NH3+])C2)nnn1-c1ccc(Cl)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "COc1cccc(C[NH+]2CCC3(CCN(C(N)=O)C3)C2)c1", "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1", "Cc1nsc(NC(=O)[C@@H]2CCCN(c3nnc(C)s3)C2)n1", "C[C@](O)(CNC(=O)c1ccc(Cl)cn1)c1ccc(Cl)cc1", "Cc1nnc(NC(=O)c2ccc(N3CCC[C@@H]3C)cc2)s1", "C[NH+]1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2)CC1", "CCc1cccc(NC(=O)c2nc3c(s2)CCCCCCC3)c1", "O=C(Nc1ccc(-c2ccc(Cl)cn2)cc1)c1ccc(Cl)cn1", "Cc1nnc(N2CCC[C@H](NC=O)C2)s1", "CC1=C(C)C[NH+](CCNC(=O)c2ccc(Cl)nc2)CC1", "O=C(Nc1nnc(-c2ccc(Cl)s2)s1)c1ccc(F)cc1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1cnc(Cl)s1", "CC(C)(C)c1nc(NC(=O)c2cnn3c2CCCC3)cs1", "CSc1nnc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1C", "Cc1nc(C)c2ccccc2n1", "Cc1nc(C)c2ccccc2n1", "c1ccc(-c2nncn2-c2ccccc2)cc1", "Cc1nc(C)c2ccccc2n1", "O=S(=O)(CNCc1ccc(Br)cc1)c1cccc(Cl)c1", "O=c1c2ccccc2ccn1-c1ccccc1", "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "Cc1nsc(NC(=O)c2cccc(-c3nnc(C)s3)c2)n1", "Cc1cc2ccccc2c(C)n1", "CCc1nc2ccccc2n1C(O)=NCC(c1ccccc1)(c1ccccc1Cl)N1CCOCC1", "Cc1cc(C)c2ccccc2n1", "C=Cn1c(=O)n(C)c(=O)c2ccccc21", "Cn1c(=O)[nH]c2ccccc2c1=O", "c1ccc2scnc2c1", "CC(NC(=O)COc1ccccc1)c1ccccc1", "c1ccc(Cc2ccc3ccccc3n2)cc1", "Cc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3)nn2)cc1", "Cn1cc([C@H]2CCC[C@@H]2NC(=O)c2ccc(Cl)nn2)cn1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)nn1", "CSc1ncc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "Cc1ncc(C(=O)N2CCN(C(=O)c3ccnn3C)CC2)s1", "Cc1nc(C)c2ccccc2n1", "C=C(C)C(=O)N1CCN(c2ccc(-c3ccccc3)cc2)C1", "c1ccc2c(c1)CCN2", "Cc1nc(C)c2ccccc2n1", "CCN=C(O)n1c(CC)nc2ccccc21", "CC(C)(O)C(=O)N1CCNCC1", "Cc1nnccc1NC(=O)c1cccc(-c2ccc(Cl)cc2)n1", "O=C(N[C@H]1CCCN(CC(F)(F)F)C1)c1ccnc(Cl)c1", "Cc1nnsc1C(=O)N1CCN(CCc2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)nc1)N1CC(c2ccc(Cl)cc2)C1", "Cc1nc(C)c2ccccc2n1", "Cc1nc(C)c2ccccc2n1", "C[C@H](C=O)N=C(O)N1CCNCC1", "c1ccc(Cc2ccccc2)cc1", "Cc1cc(C)c2ccccc2n1", "Cc1nc(C)c2ccccc2n1", "c1ccc2c(c1)c1cn2Cc2nc-1no2", "Cc1cc(C(C)(C)C(O)=NC2CCCCC2)c2ccccc2n1", "CC(C)[NH+]1CCN(C(=O)CNc2ccc(Cl)cc2Cl)CC1", "Cc1ncc(C(=O)NC2CCN(C(=O)C(C)C)CC2)s1", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)nc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(Nc1ccc(Cl)cc1F)N1CC[NH+](C2CCCCC2)CC1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)nc1)c1ncncc1Cl", "O=C1NCc2ccc1cc2", "CCn1cnc(NC(=O)N[C@@H]2CCC[C@H](C)C2)n1", "Cc1nnc(N2CCN(C(=O)c3ccc(C(C)C)cc3)CC2)s1", "CC(=O)c1cccc(C(=O)N2CCC(c3nn[n-]n3)CC2)c1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "CCCCc1cccc(S(=O)(=O)NC)c1", "CC(=O)c1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)cc1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cn1", "Sc1ccccc1Cl", "OOCc1ccccc1", "c1ccc(C[NH+]2CCNCC2)cc1", "CCc1nc2ccccc2c(=O)[nH]1", "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)nc2)cc1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "c1ccc2ccccc2c1", "O=C1NCCN1Cc1nc2ccccc2s1", "Nc1cccc(CNCCOc2ccc(Cl)cc2)c1", "C[C@H]1C[NH+](Cc2ccccc2)CCN1C(=O)c1ccccc1Cl", "Cn1cc(-c2cnc(NC(=O)c3ccc(Cl)cn3)s2)cn1", "Cc1nccnc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "C", "Cc1cc(C)c2ccccc2n1", "CC(C)[C@@H](C)C(=O)N1CCC[C@H](NC(=O)c2cccnc2)C1", "C[C@@H]1CSCCN(c2ncc(NC(=O)c3cccnc3)cn2)C1", "O=C([O-])C1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "O=C(c1ccc(C(F)(F)F)cc1)N1CCC(c2nn[n-]n2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nc1", "O=C(c1cnc(Cl)cn1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "CC(C)(C)[C@@H](NC(=O)c1ccc(Cl)nn1)c1cccnc1", "CCc1cc(NC(=O)c2ccc3c(c2)CCO3)ccc1Cl", "CC(C)(C)c1ccc(C(=O)N[C@@H]2CCNC(=O)C2)cc1", "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1cnc(Cl)cc1Cl)N1CCN(Cc2ccncc2)CC1", "O=C(c1ccc(Cl)nc1)N1CC[C@H]([NH+]2CCCC2)C1", "Clc1cnc(N2CCCCC2)c(Cl)n1", "Cc1ncccc1C(=O)N[C@@H]1CC[NH2+]C[C@@H]1c1ccc(Cl)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "Cc1nc(-c2ccc(NC(=O)c3ncc(Cl)s3)cc2)no1", "C[NH+]1CCN(C(=O)Nc2ccc(-c3ccc(Cl)cc3)cc2)CC1", "Cc1n[nH]c2ccc(C(=O)NCc3ccc(Br)cn3)cc12", "OC(=NC1CCNC1)N1CCNCC1", "Cc1cc(C)c2ccccc2n1", "Cc1cc(C)c2ccccc2n1", "C", "O=C(NCC[NH+]1CCc2ccccc2CC1)c1ccc(Cl)cc1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccn1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "O=C([C@@H]1CCCCN1C(=O)c1ccc(Cl)cn1)N1CCCC1", "O=C(Nc1ccc2onnc2c1)c1cn(-c2ccccc2)nn1", "O=C(Nc1nccnc1Cl)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)[C@@H]1CCN(c2ccccn2)C1", "O=C(Nc1ccc(Cl)cn1)N1CCN(c2ncccc2Cl)CC1", "CC(C)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2Cl)cc1", "O=C(NC[C@@H](O)Cc1cccc(Cl)c1)c1ccc(Cl)nc1", "Cn1c(NC(=O)c2ccccc2F)nnc1-c1ccc(Cl)cc1", "Cn1cc(NC(=O)c2cnc(-c3cnn(C)c3)nc2)cn1", "O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(Br)cc1", "Cc1nnc([C@H]2CCC[C@H]2NC(=O)c2cccc(Cl)c2)s1"], "t_gen": 40.167, "t_surrogate": 0.0, "t_oracle": 40.167, "t_ddpp": 5.437, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1800, "cumulative_ddpp_steps": 3600, "wall_sec": 3358.354, "elapsed_sec": 45.604}
{"epoch": 72, "f_star": 0.34435194730758667, "n_oracle_calls": 9052, "epoch_fa_scores": [-0.7683162093162537, -2.5206708908081055, -0.9307603240013123, -0.8539263010025024, -0.5042546391487122, -0.45859864354133606, -1.5387341976165771, -0.9789535403251648, -0.9397282600402832, -1.074676513671875, -0.9365584254264832, -0.9990703463554382, -0.9327132701873779, -1.2680271863937378, -0.8420896530151367, -1.9268699884414673, -0.5609906911849976, -0.7969033718109131, -0.8098252415657043, -1.5046640634536743, -0.7968205809593201, -0.8042070269584656, -0.7286170125007629, -0.7465285062789917, -0.7157196402549744, -1.9415338039398193, -0.7042144536972046, -0.8433768153190613, -1.6921720504760742, -0.6613772511482239, -1.2447091341018677, -0.8555838465690613, -1.0968668460845947, -0.782569408416748, -0.8997544646263123, -1.2054121494293213, -0.77989661693573, -0.9077357053756714, -0.824685275554657, -0.8214948177337646, -0.5559775829315186, -1.1750588417053223, -0.5528562068939209, -0.7087127566337585, -1.239763855934143, -0.8263694047927856, -1.469712257385254, -1.2074291706085205, -0.950831949710846, -0.6315647959709167, -1.294193148612976, -0.8518894910812378, -0.6069835424423218, -0.829767107963562, -0.8323857188224792, -0.7166919708251953, -0.8372540473937988, -0.8689795136451721, -0.918793797492981, -0.8282553553581238, -0.827359139919281, -1.7966761589050293, -0.5116205811500549, -0.5447376370429993, -0.653010368347168, -1.1835472583770752, -0.902179479598999, -1.0952805280685425, -0.6014718413352966, -1.9385226964950562, -0.9807604551315308, -0.681337833404541, -0.7767646908760071, -0.9188756346702576, -0.7064396142959595, -1.053655743598938, -0.6968992352485657, -0.9091250896453857, -0.4758068919181824, 0.13886627554893494, -0.929772138595581, -0.9007192254066467, -1.1978158950805664, -1.7961876392364502, -1.018225908279419, -0.9229623079299927, -1.61484694480896, -0.7026668190956116, -1.857826828956604, -0.8635897636413574, -0.33456820249557495, -0.9229274988174438, -1.1349906921386719, -0.6357763409614563, -1.5210896730422974, -0.6479499936103821, -0.6943668723106384, -0.44591817259788513, -0.4915420413017273, -1.1028132438659668, -0.7780859470367432, -0.8640250563621521, -1.1788259744644165, -0.764284074306488, -0.8132696747779846, -0.5583186745643616, -0.640731692314148, -0.7648310661315918, -0.6156601309776306, -0.8805265426635742, -0.9897770881652832, -0.9355252385139465, -0.9639155268669128, -0.3360944986343384, -1.410332441329956, -0.8889254331588745, -0.5970154404640198, -1.8714876174926758, -0.6926555633544922, -1.3269258737564087, -0.8905117511749268, -0.9033306837081909, -1.2774196863174438, -1.8922677040100098], "epoch_fa_smiles": ["O=C(c1ncccc1F)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "C", "CC(C)(C)[C@H](O)CNC(=O)c1ccc(-c2nn[n-]n2)cn1", "N#Cc1ccc(C(=O)Nc2nc(C3CCCCC3)cs2)nc1", "O=C(N[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cn1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)n1", "O=C(Nc1ccccc1)S(=O)(=O)c1cccc(Cl)c1", "C[NH+]1CCC[C@H]1C(=O)Nc1ccnn1-c1ccc(Cl)cc1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(F)cn1", "Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)nn1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(NCCC(F)F)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cn1", "O=C(NCc1ccc(Cl)nc1)[C@@H]1CCC2(CCCCC2)C1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "c1ccc2c(c1)CCCC2", "Cn1ncnc1C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)cc1", "Cc1nsc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(NCC1CCc2ccccc2C1)c1nc2ccccc2s1", "Clc1ccc(COCCNc2ncccc2Cl)cc1", "Cn1nc(C(=O)NCc2ccc(Cl)nc2)c2ccccc21", "C[NH+]1CCC[C@H]([NH+]2CCN(C(=O)Nc3ccc(Cl)cn3)CC2)C1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)nn1)[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "O=C(NC1CCCCC1)N1CCC(c2ccc(Cl)cc2Cl)CC1", "NC(=O)CC1CC[NH2+]CC1", "O=C(Nc1ccc(N2CCSCC2)cc1Cl)c1ccc(Cl)cc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Clc1ccc(CNC2CCCCC2)cc1", "Cn1c(NCc2cccc(Cl)c2)nnc1-c1ccc(Cl)cc1", "O=C(Cc1ccncc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1nccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)nc1", "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(N2CCSC2=O)nc1)c1ccc(Cl)nc1", "C[C@@H]1Cc2cnc(CNC(=O)c3ccc(Cl)cc3)cc2C1", "CC(=O)N1CCC(NC(=O)Cc2ccc(I)cc2)CC1", "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)nn1", "C[C@H]1CCN(c2nnc(NC(=O)c3ccc(F)cc3)s2)C1", "Cc1ccc(NC(=O)c2csc(-c3ccc(Cl)s3)n2)cc1", "C[C@H]1Cc2cc(NC(=O)N3CCSc4ccc(Cl)cc43)ccc2O1", "CC(C)C[C@@H](C)CC(=O)N1CC[C@@H](C(=O)NC(C)C)C1", "O=C(Nc1nc(-c2ccc(Cl)s2)cs1)c1ccc(Cl)nc1", "Cc1ncnnc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)nn1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccn1", "O=C(CC(F)(F)F)NC1CC[NH+](Cc2ccccc2)CC1", "C[C@H](C(N)=O)[C@@H](C)C(=O)c1ccc(Cl)cc1", "O=C(Nc1ccnnc1C1CC1)c1ccc2c(c1)CCO2", "Cc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)s1", "CC(=O)Nc1ccc2ncc(Cl)nc2c1", "CC(C)C(=O)N1CCC[C@H](NC(=O)Cc2ncccc2Cl)C1", "O=C(Nc1nc2cccnc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC(c2ccccc2)CC1", "C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(Cl)cc3)C2)s1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)nc1", "Cc1ccc(C(=O)N2CCC(Cc3ccc(Cl)cc3)CC2)nn1", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1nn[n-]n1", "NC(=O)c1ccc(Cl)cn1", "Cc1ccc(Cl)cc1CNc1nc(-c2ccc(Cl)cc2)ns1", "Cc1nnn(-c2ccc(Cl)cc2)c1SCc1ccccc1Cl", "Nn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "C[C@H]1CCCN(c2ccc(NCc3ccc(Cl)cc3)cc2)C1", "O=C(Cc1nsc2ccccc12)NCc1ccc(Cl)nc1", "CC1CCN(C(=O)CNC(=O)Cc2ccc(Cl)s2)CC1", "Cc1nnccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "Cc1cc(C(N)=O)no1", "O=C(NCc1ccc(Cl)nc1)c1ccc2c(c1)CCCC2", "C[NH+]1CCN(C(=O)c2cccnc2Nc2cnc(Cl)cn2)CC1", "O=C(c1ccc(Cl)cn1)N1CCC(NCC(F)(F)Cl)CC1", "O=C(c1ccc(O)nn1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1csc(-c2csc(NC(=O)c3ccc(Cl)cc3)n2)n1", "CC(C)(O)CCNC(=O)c1nnc(-c2ccc(Cl)cc2)s1", "Cc1csc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)n1", "O=C(NC1CCOCC1)N1CCO[C@H](c2ccc(Cl)cc2Cl)C1", "Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(Cl)cc1Cl", "Cc1nc(C(C)(C)C)nc(C)c1Nc1nc2ccc(Cl)cc2s1", "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1Cl", "O=C(N[C@H]1CCOC[C@H]1c1ccccc1)c1ccc(Cl)cc1Cl", "[2H]C(C)(C)CC(=O)Nc1ccc(C(=O)N2CCSCC2)cc1", "NC(=O)c1ccc(Cl)nc1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "O=C(Cc1ccc(Cl)cc1Cl)NCCc1ccc(Cl)cc1", "O=CNC1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)Nc2c(C)nnn2C2CCCC2)nn1", "Clc1ccccc1Cl", "Clc1ccc(CCSc2nnc(-c3ccccc3)o2)cc1Cl", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(C(F)(F)F)nn1", "O=C(NC1CCCC1)c1ccc(-c2nc3ccccc3s2)cc1", "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)cn1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)cn3)C2)s1", "NC(=O)c1ccc(Cl)c(Cl)c1", "Cn1nc(-c2ccc(Cl)cc2)nc1CNc1ccc(Cl)cc1", "Cc1cnc(-c2ccc(C(=O)Nc3nnc(C)s3)cc2)s1", "C[C@@H]1CCc2sc(CNC(=O)c3ncccc3Cl)nc2C1", "O=C1Nc2nccc(n2)C=CC=CC=Cc2cc(Cl)ccc21", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "Cc1csc(-c2ccsc2C(=O)Nc2ccc(Cl)cc2)n1", "Cc1nccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C(NCc1cccc(I)c1)c1ccc2c(c1)OCCO2", "Cn1nc(C(=O)NCc2ccc(Cl)nc2)c2ccccc21", "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)nc1)c1ccccn1", "CC(C)(C)CNC(=O)c1cnn(-c2ccc(Cl)cc2Cl)n1", "O=C(Nc1ncccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1cc(Cl)ccc1NC(=O)N1CCC([NH+]2CCSCC2)CC1", "O=C(Cc1cc(Br)ccc1F)NCc1ccc(Cl)cc1Cl", "O=C(C[NH+]1CCCC1)Nc1nnc(-c2ccc(Cl)cc2)s1", "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "CC(C)C(=O)N1CCC(NC(=O)c2ccc(Cl)cn2)C1", "O=C(Nc1ccc(Cl)cn1)[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "Cn1nnnc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Cc1ccc(I)cn1)NC[C@H](O)Cc1ccccc1", "O=C(Cc1ccc(Cl)cc1Cl)NCCc1cccc(Cl)c1", "O=S(=O)(NCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1", "Clc1cccc(Cl)c1", "O=C(NCc1ccc(Br)cn1)c1c[nH]c2ccc(Cl)cc12", "Nc1nnc(Cc2ccc(Cl)cc2)s1", "NC(=O)c1cc(C(=O)Nc2ccc(Br)cc2)ccc1Cl", "CC(C)C[NH+]1CCC(NC(=O)c2ccc(Cl)c(Cl)c2)CC1", "CC[C@@]1(C)[C@H](C)CN(C(=O)CS)C[C@@H]1C", "CC(=O)Nc1ccccc1C"], "t_gen": 38.412, "t_surrogate": 0.0, "t_oracle": 38.412, "t_ddpp": 4.945, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1825, "cumulative_ddpp_steps": 3650, "wall_sec": 3401.712, "elapsed_sec": 43.357}
{"epoch": 73, "f_star": 0.34435194730758667, "n_oracle_calls": 9176, "epoch_fa_scores": [-0.9545091390609741, -1.6915698051452637, -0.9049433469772339, -1.2980074882507324, -0.5099018216133118, -0.7039150595664978, -0.6013597846031189, -0.6180018186569214, -0.34894421696662903, -0.7669317126274109, -0.7251654863357544, -1.0561888217926025, -0.7690085768699646, -0.5911707878112793, -0.1680828481912613, -0.11201435327529907, -2.112522840499878, -0.11939305067062378, -0.7753771543502808, -0.1876979023218155, -1.1536550521850586, -0.8819406032562256, -0.6539285778999329, -0.5887869596481323, -1.4345381259918213, -0.7188909649848938, -1.9450364112854004, -1.9696913957595825, -1.0537210702896118, -0.7324398159980774, -0.9641532301902771, -1.0636810064315796, -0.8133137226104736, -1.039483666419983, -1.1076594591140747, -0.5500545501708984, -0.8537057042121887, -1.6602895259857178, -1.0047348737716675, -0.7368981838226318, -0.77349853515625, -0.7383484244346619, -0.766289234161377, -0.32287517189979553, -1.2069716453552246, -0.7748515009880066, -1.319438099861145, -0.45171189308166504, -0.7259718179702759, -0.9495918154716492, -0.2087860405445099, -0.46585556864738464, -0.8344987630844116, -0.7792190313339233, -0.47738996148109436, -0.7763617634773254, -1.3206125497817993, -0.5542390942573547, -0.607417643070221, -1.6512857675552368, -0.9458394646644592, -0.47300705313682556, -0.8763302564620972, -1.600576639175415, -0.7472980618476868, -0.750823974609375, -0.6294704675674438, -0.42632555961608887, -0.8369776606559753, -0.9153642654418945, -0.7386035919189453, -1.9469709396362305, -0.4538794755935669, -0.5283892154693604, -1.5270673036575317, -1.3845508098602295, -1.0851296186447144, -1.4279903173446655, -0.9042713046073914, -0.3146387040615082, -0.8687148690223694, -1.1066923141479492, -0.710915744304657, -0.776918888092041, -1.111514925956726, -0.7338323593139648, -0.5456582903862, -0.3918640613555908, -0.5591304302215576, -0.7160674333572388, -0.8789909482002258, -1.227332592010498, -1.3171625137329102, -0.8289921283721924, -2.085117816925049, -1.365333914756775, -2.021648406982422, -1.0656875371932983, -0.6751439571380615, -0.6391988396644592, -0.1874416470527649, -1.0891635417938232, -0.24863700568675995, -0.7542957067489624, -0.48007360100746155, -0.35326024889945984, -1.3982540369033813, -0.9377067685127258, -0.6907270550727844, -0.711864709854126, -0.7036029100418091, -0.6947575807571411, -0.3529215157032013, -0.4507004916667938, -0.7979251146316528, -0.7357913255691528, -2.5206708908081055, -0.8560780882835388, -0.47335582971572876, -0.8149361610412598, -0.6640622615814209, -0.6314306855201721, -1.1069049835205078, -1.0340198278427124], "epoch_fa_smiles": ["c1ccc(Sc2nnc(-c3ccc(-c4ccccc4)cc3)s2)cc1", "O=CNCc1ccc(Cl)c(Cl)c1", "c1ccc(-c2nnc(C[NH+]3CCC[C@@H](c4ccccn4)C3)s2)cc1", "C[C@@H]1CN(Cc2ccc(Cl)cn2)CC[NH+]1Cc1ccccc1", "O=C(c1nsc(-c2ccccc2F)n1)N1CCC(C2CC2)CC1", "Cc1nnccc1C(=O)N[C@@H]1CCCN(c2cccc(Cl)c2)C1", "O=C(c1ncc(Cl)cc1Cl)N1CCC[C@@H](Nc2cnccn2)C1", "C[C@@H](c1nn[n-]n1)[NH+]1CCC(Cc2ccc(Cl)c(Cl)c2)CC1", "Cc1ncnnc1NC(=O)c1cnn(-c2cccc(Cl)c2)c1C", "Cc1nnccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "C[C@H](NC(=O)[C@@H]1CCC(F)(F)C1)c1nc2ccccc2s1", "CC(C)c1nsc(NC(=O)Nc2ncccn2)n1", "O=C(Nc1cccc(N2CCOCC2)c1)c1ccc(Cl)nc1Cl", "CCn1c(S[C@@H]2CCC[C@@H](C)C2)nnc1-c1ccc(Cl)cc1", "O=C(c1ccc(F)c(Cl)c1)N1CCC(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@@H](c2ccc(Cl)c(Cl)c2)C1", "O=CN1CCCCC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@H](c2ccc(Cl)c(Cl)c2)C1", "Clc1cnc(C[NH+]2CCC[C@@H](Cc3ccccc3)C2)nc1Cl", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC(c2ccc(Cl)c(Cl)c2)CC1", "c1ccc(-c2nc(C[NH+]3CCN(c4ncccn4)CC3)no2)cc1", "CC(=O)Nc1nnc(SCc2ncccc2Cl)s1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2cnccn2)C1", "O=C(Nc1ncc(Cl)cc1Cl)[C@@H]1CCCN(c2ccccn2)C1", "CN(C(=O)N1CCCCC1)c1ccc(Cl)cc1", "O=C(N[C@@H]1CCCN(c2ncccn2)C1)c1ccc(Cl)cc1Cl", "Cc1cncnc1NC=O", "NC(=O)N1CCCCC1", "Clc1ccc(CC2CCN(Cc3ccccc3)CC2)cc1Cl", "O=C(NC1CCN(c2ccncn2)CC1)c1ccc(Cl)cc1Cl", "c1cc(-c2nn[n-]n2)ncc1Nc1ccc(N2CCOCC2)cn1", "O=C(Cc1ccc(-c2ccccc2)cn1)Nc1ccc(Cl)nn1", "NC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)C1", "O=COc1ccc(C(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1Cl", "Cc1nccnc1CC(=O)NCc1ccc2c(c1)CCO2", "CC[NH+]1CCC(NC(=O)c2cc(Cl)c3ccc(C)nc3c2)CC1", "CC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)C1", "[NH3+][C@H](C(=O)NC1CCNCC1)c1ccccc1", "CC(O)=Nc1ccc(CNCc2ccc(Cl)cc2Cl)cc1", "O=C(Nc1ccc(-c2ccncn2)cc1)c1ccc(Cl)cc1Cl", "Cc1nnccc1C(=O)N[C@H]1CC[C@@H](c2ccc(Cl)cc2)C1", "Cc1nccnc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1cncnc1)c1ccc(-c2ccc(Cl)cc2Cl)cc1", "O=C(Nc1ncc(Cl)nc1Cl)[C@@H]1C[C@@H]1c1ccc(Cl)cc1", "CC(C)(CC(=O)NCc1ccc(Br)cn1)c1ccncc1", "CCc1nnc(CNC(=O)c2ccc(Cl)nn2)s1", "NC(=O)c1ccc(Cl)nc1Cl", "Cc1cc(Cl)c(Cl)cc1NC(=O)c1cccc(C(C)C)n1", "CC(C)c1ccc(C(=O)N[C@@H]2CCc3scnc3C2)cn1", "CC(C)c1ccc(C(=O)Nc2ccc3c(c2)CCN3)nn1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC(c2ccc(Cl)c(Cl)c2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)[C@@H]1CCCN(c2ncccn2)C1", "CC(=O)NC1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "CC(C)[C@@H]1CCC[NH+](Cc2nc(-c3ccc(I)cc3)no2)C1", "O=C(Cc1c(Cl)cc(Cl)cc1Cl)NCc1ccc(Cl)cc1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ncc(Cl)cc1Cl", "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1", "O=C(Nc1ccc(N2CCOCC2)nn1)c1ncc(Cl)cc1Cl", "Cc1nc(C)c(C(=O)NC2CCCN(c3ncccn3)CC2)s1", "Cc1cc(-c2nc[n-]n2)ccc1NC=O", "NC(=O)[C@H]1CCCN(C(=O)c2nnc(-c3ccccc3)s2)C1", "O=C(Nc1ncc(Cl)cc1Cl)[C@@H]1CCCN(c2ncccn2)C1", "C[NH+]1CCN(C(=O)CCSc2ccc(-c3nn[n-]n3)cc2)CC1", "c1cncc(Nc2ccc(N3CC[NH2+]CC3)cc2)c1", "O=C(c1ncc(Cl)cc1Cl)N1CCC(Oc2cccnc2)CC1", "O=C(c1ccc(F)cc1I)N1CCC(Sc2ccccc2)CC1", "Cc1ccncc1NC(=O)c1cnc(-c2ccc(Cl)cc2)nn1", "Cc1nccc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)n1", "C[C@H](NC(=O)Cc1ccc(Cl)cc1Cl)c1ccc(N)cc1", "Cn1nccc1C1CC(NC(=O)Cc2ccc(Cl)nc2)C1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@@H](CC2CCC2)C1", "[NH3+]C[C@@H]1CCCN(C=O)C1", "Cc1ccc(C(=O)Nc2ccc(-c3nnnn3C)nc2)c(C)n1", "Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(Cl)cc1Cl", "Cc1[nH]ncc1C(=O)Nc1ncccn1", "Cc1ccc(CC(=O)NC[C@@H](C)[NH+]2CCN(C)CC2)cc1", "CC(C)[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccn1", "O=C(CCc1ccccc1)Nc1ccc(-c2ncccn2)cc1", "CC(=O)NC1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "Cc1cc(C(=O)N2CCC(c3ccc(Cl)c(Cl)c3)CC2)ccc1F", "O=C(Cc1ccccn1)N1CCC[C@@H](Sc2ncccc2Cl)C1", "O=C(C[NH+]1CCC[C@@H](c2ccccc2)C1)Nc1ncccc1Cl", "O=C(N[C@H]1CCCN(c2ccccn2)C1)c1ccc(Cl)cc1Cl", "Cn1ncnc1C1CCN(C(=O)[C@H]2C[C@H]2c2ccccc2)CC1", "O=C(Cc1ccc(Cl)cc1)C(=O)N1CCC[C@H](C(=O)[O-])C1", "O=C(c1ccc(Cl)nc1Cl)N1CCC[C@@H](Cc2ccccc2)C1", "Cc1nc(C)c(NC(=O)c2ccc(C(C)C)nc2)nc1C", "CC(C)c1ccc(NC(=O)c2ncc(Cl)cc2Cl)cc1N", "CC(C)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1Br", "Cc1cc(NC(=O)c2ccc(C(C)C)nc2)cc(Cl)c1C", "CN(C)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1", "CC(C)(CNC(=O)c1ccc(O)cc1)c1ccc(Cl)cc1", "O=C(N[C@H]1CC12CCCCC2)N1CCC[C@@H](c2ccccc2)C1", "COc1nccc(C(=O)N2CCC[C@H](c3ccc(Cl)cc3)C2)n1", "CN(C)C(N)=O", "O=C(CCc1cccnc1)Nc1ccc(-c2cnccn2)cc1", "O=CNc1ccccn1", "CC(C)C(O)CNC(=O)c1cnn(-c2ccc(Cl)cc2)c1", "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cn3)CC2)nn1", "O=C(c1ccc(Cl)cc1Cl)N1CCC(Nc2ccncn2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC(c2ccc(Cl)c(Cl)c2)CC1", "COc1ccc(C(=O)N2CCC[C@@H](c3cncnc3)C2)cc1O", "Cc1nnc(-c2ccccc2)nc1NC(=O)c1n[nH]c(C)c1Cl", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)nn2)CC1", "Cc1nccnc1NC(=O)c1nnn(-c2ccc(Cl)cc2)c1C", "Cc1ccccc1-c1nnc(NC(=O)c2ccc(Br)cc2Cl)s1", "Cc1ccc(NC(=O)c2ccc(Cl)c(C)c2)cc1", "Cc1n[nH]cc1NC(=O)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(c2ncccn2)C1", "O=C(c1ncccn1)N1CCC[C@H](Oc2ccc(Cl)cc2Cl)C1", "Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3)nc2C)cc1", "Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)nc2)nn1C", "Cc1nc(NC(=O)c2ccc(-c3ccc(Cl)cc3)nn2)sc1C", "Cc1cnc(C(=O)Nc2cc(-c3ccc(Cl)cc3)nn2C)nn1", "Cc1ccc(NC(=O)c2ccc(N3CCSC[C@H]3C)nn2)cc1", "Cc1nccnc1-c1ccc(NC(=O)c2ccc(Cl)nc2)cc1", "C", "COc1ccc(C(=O)N2CCC[C@@H](c3ccccn3)C2)c(C)n1", "O=C(Nc1ccc(-c2nn[n-]n2)nn1)c1cc2ncccc2s1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1cc2cnccc2s1", "O=C(Nc1nc2ccccc2s1)c1nnnn1-c1ccccn1", "O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCSCC2)cc1", "CC(C)[C@@H](C(=O)NCc1ccc(Br)cn1)[NH+]1CCCCC1"], "t_gen": 38.826, "t_surrogate": 0.0, "t_oracle": 38.826, "t_ddpp": 4.387, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1850, "cumulative_ddpp_steps": 3700, "wall_sec": 3444.925, "elapsed_sec": 43.212}
{"epoch": 74, "f_star": 0.34435194730758667, "n_oracle_calls": 9300, "epoch_fa_scores": [-1.1546735763549805, -0.8990769982337952, -0.6125536561012268, -0.5630307793617249, -0.725871205329895, -1.095259189605713, -0.6136981844902039, -0.6021621823310852, -1.0398739576339722, -0.6379326581954956, -0.8751838207244873, -0.543842613697052, -0.6775926947593689, -0.466091513633728, -0.6864712238311768, -1.0928754806518555, -0.7367759943008423, -0.5206245183944702, -1.412987232208252, -0.9399888515472412, -0.9875006675720215, -0.6062039136886597, -0.56403648853302, -0.7755656242370605, -0.8539491295814514, -0.5654809474945068, -1.8813890218734741, -5.0, -0.6551845669746399, -0.7896257042884827, -0.7474724650382996, -1.0932695865631104, -1.089795470237732, -0.5599750280380249, -0.2135540246963501, -0.7905014753341675, -0.7749995589256287, -0.8722943067550659, -0.7837349772453308, -0.9086576700210571, -0.8689814209938049, -0.772282600402832, -0.8923699259757996, -0.7501946687698364, -0.9817285537719727, -1.0228959321975708, -1.4354524612426758, -0.5584223866462708, -0.7130994200706482, -0.8813238739967346, -0.818990170955658, -0.6954038143157959, -0.5599774718284607, -0.8776566386222839, -0.4732043743133545, -0.7618868350982666, -0.7438119649887085, -0.9502862095832825, -0.9996582865715027, -1.121484398841858, -1.2223024368286133, -0.8208469748497009, -0.8348073959350586, -1.0895904302597046, -1.110753059387207, -0.7639896869659424, -0.7675549983978271, -0.378863662481308, -1.3093478679656982, -0.91249018907547, -0.8193252682685852, -0.9981555342674255, -1.412003993988037, -0.6165528297424316, -0.5726251006126404, -0.7558392286300659, -0.5824843049049377, -0.5965417623519897, -0.6952049136161804, -0.7537208795547485, -0.6619135737419128, -1.0457701683044434, -0.525333821773529, -0.5534244775772095, -0.7749477028846741, -0.05814286321401596, -1.0479832887649536, -1.0055872201919556, -0.8255992531776428, -1.1494694948196411, -1.1450713872909546, -0.9116700887680054, -0.8367430567741394, -0.7379492521286011, -1.1327797174453735, -0.4128143787384033, -0.6551679372787476, -1.159940242767334, -0.7282167077064514, -0.3385925889015198, -0.49264079332351685, -0.7931441068649292, -0.31256020069122314, -0.9743651747703552, -0.7560933828353882, -0.8258661031723022, -0.6108194589614868, -1.0121036767959595, -1.0353095531463623, -1.253088355064392, -0.7534201145172119, -0.8375136256217957, -1.1114798784255981, -0.6579800844192505, -0.5746669173240662, -0.08749134093523026, -0.7094525098800659, -0.599550187587738, -0.7898507714271545, -1.0053937435150146, -0.8890406489372253, -0.8577048778533936, -0.7090749144554138, -0.6732984185218811], "epoch_fa_smiles": ["C[C@H]1C[NH+](CCNC(=O)c2ccc(Cl)cc2)CC[S+]1[O-]", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)nc2)nn1", "Cc1nnc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "NC(=O)[C@H]1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)C1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "Cc1sc(-c2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "c1ccc(-c2nnc(-c3ccc(Sc4ncccn4)cc3)o2)nc1", "O=C(Nc1n[nH]c2c1CCCC2)c1ccc(-c2nn[n-]n2)cc1", "CC(C)c1nnc(C[NH+]2CCN(C3CCCCC3)[C@@H](C)C2)s1", "Cc1nnc(NC(=O)[C@@H]2CCCN(c3nnc(C)s3)C2)s1", "Cc1nc(CNC(=O)c2ccc(F)c(Cl)c2)sc1C", "O=C(CNC(=O)c1ccc(I)cc1)c1ccc(Cl)cc1", "CC(O)=Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc1", "Cc1c(C(=O)Nc2cc(Cl)ccc2Cl)nnn1-c1ccccc1", "Cc1n[nH]c(C)c1NC(=O)c1ccccc1", "Cc1cc(Cl)ccc1CNC(=O)CCc1ccc(Cl)cn1", "CC1CCN(C(=O)CNC(=O)c2ccc(Br)cn2)CC1", "O=C(NCCc1cc(Cl)ccc1Cl)c1ccc(F)c(Cl)c1", "O=C(Nc1cccc(-c2ccccn2)n1)c1ccc(Cl)nc1Cl", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "Cc1cccc(-n2cc(C(=O)Nc3nc(C)ns3)cn2)c1", "Cc1nnc(NC(=O)c2cccc(-c3nnc(C)s3)c2)s1", "NC(=O)c1ccc(Cl)cc1", "O=C1CN(C2CCCCC2)C[C@@H]1NC(=O)[C@H]1C[C@H]2CC[C@H]1C2", "Cn1nccc1C(=O)N1CCC2(CC1)CCN(c1ccc(Cl)cc1)CC2", "Cc1ccc(C(=O)Nc2nnc(N3CC[C@@H](C)C3)s2)nc1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cn3)CC2)nn1", "CC(C)(C)CNC(=O)c1ccc(Cl)cc1Cl", "Cc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCC2)nn1", "O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cnc(Cl)nc1", "Cc1nc(C(=O)Nc2n[nH]c(C)c2C(O)=NC2CCCCC2)c(C)s1", "Cc1ccc(C(=O)Nc2nnc(N3CC[C@@H](C)C3)s2)cn1", "Cc1ccc(N2CCC(C(=O)N[C@@H]3CCCC[C@H]3C)CC2)nn1", "COc1ncccc1C(=O)N1CCCC[C@@H]1c1ccc(Cl)cc1", "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)s1", "Cc1nnc(-c2ccc(NC(=O)[C@@H]3CC[NH+](C)C3)cc2)s1", "C[C@H]1CC[C@@H]([NH+]2CC[C@@H](NC(=O)c3ccc(Cl)cn3)C2)C1", "C[NH+]1CC[C@H](c2nnc(NC(=O)c3ccc(Cl)cc3)s2)C1", "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1nnc(NC(=O)c2cc(-c3cccc(Cl)c3)on2)s1", "CC1(C)C[C@H](CNC(=O)c2ccc(Cl)nc2)C[C@@H]1[NH3+]", "Cc1csc(CNC(=O)C[NH+]2C[C@@H](C)S[C@H](C)C2)n1", "O=C(NCCc1ccc(Cl)cn1)N1CC2(CCOCC2)C1", "Cc1nnc(NC(=O)c2cccc(-c3nnc(C)s3)c2)s1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "C[NH+]1CC[C@@H](n2cc(C(=O)Nc3ccc(Cl)cc3)nn2)C1", "O=C(NC[C@H](O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cc1nc(NC(=O)N2CC[NH+](CC(C)(C)C)CC2)c(C)s1", "O=C(NCCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1Cl", "C[NH+]1CC[C@@H](C(=O)Nc2nc(-c3cccc(Cl)c3)ns2)C1", "C[C@@H]1CC[C@@H]([NH+]2CC[C@@H](NC(=O)c3ccc(Cl)nn3)C2)C1", "C[C@H]1CC[C@H]([NH+]2CC[C@@H](NC(=O)c3ccc(F)cn3)C2)C1", "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "Clc1ccc(COc2ccc(-c3ccc(Br)cc3)cc2)cc1", "O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)CCN2", "C[C@H]1CN(C(=O)Nc2ccc(-c3nnnn3C)cc2)C[C@H](C)O1", "Cc1cncc(CNC(=O)c2ccc3c(n2)CCCC3)n1", "CSc1ccc(C(=O)N2CCC(C)(c3cccnc3)CC2)cc1", "C[NH+]1CCN(C(=O)N[C@H]2CCCO[C@H]2c2ccc(Cl)cc2)CC1", "O=C(c1ccccn1)N1CCCC[C@H]1Cc1ccc(Cl)cc1Cl", "O=C(c1ncc(Cl)nc1Cl)N1CCC(Oc2ccccc2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCCCC2)nn1", "O=C(Nc1ccc(N2CCCC2)cc1)c1cn2ccccc2[nH+]1", "Cc1cc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)on1", "O=C(Nc1ccc(-c2ccccc2Cl)nc1)c1ccc(Cl)cc1", "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "Cc1ccc(C(=O)NCC(O)=NCCc2cccnc2)cn1", "Cc1nc(C)c(C(=O)NCCc2ccc(Cl)cc2)c(C)n1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "O=C(Nc1cccnc1)C1CCN(c2ccc(Cl)cc2Cl)CC1", "Clc1ccc(-c2nc(Cl)nc(NCc3ccccn3)n2)cc1", "Cc1nsc(NC(=O)c2cn(-c3ccc(Cl)cc3)nn2)n1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nc2c(s1)CN(C(=O)NCc1ccc(Cl)cc1)CC2", "N#Cc1ccc(NC(=O)[C@H]2CCCN2c2ccccn2)cn1", "CN(Cc1nnc(-c2ccccc2Cl)o1)c1nc2ccccc2s1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)ns2)s1", "O=C([C@@H]1CCCS1)N1CC[NH+](Cc2nc3ccccc3s2)CC1", "Cc1cc(Cl)ccc1C(=O)NCc1nc(Cl)c(Cl)cc1Cl", "N#Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "Cc1cnc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cn1", "Cc1ncc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)s1", "Cc1ccc(C(=O)N[C@@H]2CCCN2c2ccc(Cl)cn2)s1", "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2cccc(F)c2)s1", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "O=C(Nc1ccc(Cl)cc1Cl)c1cnc(N2CCCCC2)nn1", "O=C(c1ccc(Cl)nc1)N1CC[NH+](Cc2ncccc2Cl)CC1", "O=C(Cc1nc2ccccc2c(=O)[nH]1)NCC1CCC1", "Clc1ccc(CNc2ncc(-c3ccc(Cl)cc3)nn2)cc1", "Cc1nccnc1NC(=O)c1nc(-c2ccc(Cl)cc2)sc1C", "C[C@@H](C(=O)NCc1ncc(Cl)cc1Cl)c1ccc(Cl)cc1", "O=C(c1ccns1)N1CC[NH+](Cc2nc3ccccc3s2)CC1", "Cn1nnnc1-c1ccc(NC(=O)c2ccc(Cl)nc2Cl)cc1", "Clc1ccc(-c2ccc(CSc3ccc(Br)cc3)cc2)cc1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccc2Cl)CC1", "O=C(Nc1ccc2[nH]nnc2c1)c1ccc(-c2nc[n-]n2)cc1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "Cn1cc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cn1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Cn1nc(C(=O)NCCc2ccc(Cl)cc2)c2c1CCC2", "C[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1Cl", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "Cc1ccc(C(=O)Nc2nnc(-c3nnc(C)s3)s2)cc1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Br)c1", "O=C(NCc1nc(Cl)cc(Cl)c1Cl)c1ccc(F)cc1F", "O=C(Nc1cccnc1F)C1CCN(c2ccc(Cl)cn2)CC1", "Cc1cnc(C2CCN(C(=O)Nc3nnc(C)s3)CC2)s1", "Cc1nsc(NC(=O)N2CCC[C@@H]2c2cccc(Cl)c2)n1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "Cc1csc(N2CC[C@@H](C(=O)Nc3ccc(Cl)cc3)C2)n1", "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(Cl)c1", "O=C(c1ccc(Cl)cn1)N1CCC2(CC[NH+](CC(F)(F)F)CC2)C1", "O=C(NCCc1cc(Cl)cc(Cl)c1Cl)c1ccc(O)cn1"], "t_gen": 51.589, "t_surrogate": 0.0, "t_oracle": 51.589, "t_ddpp": 4.597, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1875, "cumulative_ddpp_steps": 3750, "wall_sec": 3501.112, "elapsed_sec": 56.187}
{"epoch": 75, "f_star": 0.34435194730758667, "n_oracle_calls": 9424, "epoch_fa_scores": [-1.013168215751648, -5.0, -0.7107081413269043, -0.8045118451118469, -0.7514330744743347, -0.9329735636711121, -0.9329462647438049, -0.9258540272712708, -0.793571949005127, -0.9886488914489746, -0.804973840713501, -1.0709619522094727, -1.021493911743164, -0.969122052192688, -0.7751609086990356, -0.5212454795837402, -0.6927942037582397, -0.6521704792976379, -0.9544848799705505, -0.8164736032485962, -0.7165020108222961, -1.010763168334961, -0.8857253193855286, -0.628406286239624, -1.2479615211486816, -0.7458696961402893, -1.201677918434143, -0.8669216632843018, -1.1447465419769287, -0.9069966673851013, -0.577674388885498, -0.9714857935905457, -0.7577311992645264, -0.674740731716156, -1.2317452430725098, -0.8082699179649353, -0.5945245027542114, -1.0467815399169922, -0.6487268805503845, -0.7684665322303772, -0.9072988629341125, -1.027156949043274, -1.1170179843902588, -0.85153728723526, -1.235256314277649, -1.1791505813598633, -0.7077072262763977, -0.7775206565856934, -1.1423614025115967, -1.7211520671844482, -0.9326304197311401, -0.5966640710830688, -0.8413060307502747, -0.6513557434082031, -1.0333524942398071, -0.794481635093689, -0.47310322523117065, -1.1064233779907227, -0.8377788662910461, -1.872603178024292, -0.5508122444152832, -0.49596214294433594, -0.9205816388130188, -1.0218561887741089, -1.1061242818832397, -0.9138511419296265, -0.6716670393943787, -0.7880786061286926, -0.8472607731819153, -1.2206690311431885, -0.29536527395248413, -0.7217880487442017, -0.714738130569458, -1.1380932331085205, -1.0116132497787476, -1.0257502794265747, -0.5702451467514038, -0.6903812885284424, -0.6153664588928223, -1.1592258214950562, -1.0199079513549805, -0.7798599004745483, -0.49585938453674316, -0.7137349843978882, -0.903645932674408, -0.6414144039154053, -0.49022573232650757, -0.8432782888412476, -0.9398771524429321, -1.2015224695205688, -0.8584226965904236, -0.7830848097801208, -0.8970812559127808, -0.4651757478713989, -0.6200598478317261, -0.9079996347427368, -0.8405972123146057, -1.6703342199325562, -0.5934044718742371, -1.5577242374420166, -0.6747414469718933, -0.6106625199317932, -1.2689975500106812, -1.0144294500350952, -0.6319743394851685, -1.1797784566879272, -0.7484626173973083, -0.7241555452346802, -0.6558964252471924, -0.5890203714370728, -0.6656389832496643, -1.7831722497940063, -1.0662708282470703, -0.8108924031257629, -1.4781136512756348, -1.7069571018218994, -0.9857116937637329, -1.0321837663650513, -0.6657388210296631, -0.45573848485946655, -0.810483455657959, -0.519568920135498, -0.6874116063117981, -0.8890146017074585], "epoch_fa_smiles": ["O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCSCC1", "c1cc2ccc1CONCc1noc-2n1", "C[NH+]1CCCC[C@H]1C(=O)Nc1ccc(-c2ccc(Cl)cc2)nn1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(CCc1ncc(Cl)cc1Cl)NCc1ccc(Cl)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(n1)CCCC2", "O=C(CSc1ccc(Cl)cc1)Nc1nc2ccccc2s1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2s1", "O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCN(c2cccnn2)CC1", "Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "C[C@@H](CCc1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1", "Cc1cc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)no1", "CCc1nc2ccc(Cl)cc2cc1Cl", "CC[C@H](F)C(=O)Nc1ccc(-c2nnc(C(C)C)s2)cc1", "O=C(Cc1ccc(Cl)cc1)N1CCC(c2ccc(Cl)c(Cl)c2)CC1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)s1", "O=C(N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccnnc1Cl", "O=C(NCc1ccc2c(c1)CCCC2)c1ccc(Br)cn1", "Clc1ccc(CNc2ccc(N3CCOCC3)nn2)cc1Cl", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "CC(C)(C)C[NH+]1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "O=C(CSc1nnn(-c2ccc(Cl)cc2)n1)N1CCCC1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])nc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(Cc1cccnc1Cl)N[C@H]1CCO[C@@H](c2ccccc2)C1", "Cc1cc(C)nc(NCc2ccccc2-c2cncnc2)n1", "CN1CCN(Cc2ccc(Oc3ccnc(Br)n3)cc2)CC1", "Clc1ccc(CCSc2nnc(-c3cccc(Cl)c3)o2)cc1", "Cn1c(SCc2ccccc2)nnc1-c1ccc(Cl)c(Cl)c1", "Clc1ccc(C[NH2+][C@H]2CCCN(c3ccccn3)C2)cc1Cl", "C[C@@H](CNC(=O)c1ccc(Cl)c(Cl)c1)[NH+]1CCN(C)CC1", "O=C(NCc1ccccc1Cl)[C@@H]1CCc2ccc(Cl)cc2CC1", "O=C(Cc1ccc(Cl)cc1)NC[C@@H](O)c1ccc(Cl)cc1", "COc1ccc(Cc2noc(-c3ccc(C)c(Cl)n3)n2)cc1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "Clc1ccc(C[NH+]2CCN(CC3CC[NH2+]CC3)CC2)cc1Cl", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)o2)cc1", "O=C([C@@H]1CCCN1C(=O)c1ccc(Cl)cn1)N1CCSCC1", "O=C(NCc1ccc(Cl)cc1)c1ccc2nc(O)sc2c1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "Clc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1", "C[NH+]1CCC[C@H](NC(=O)N2CCN(c3ccc(Cl)cn3)CC2)C1", "CC(C)[C@](O)(C(=O)NCc1ncnn1C)c1ccccc1", "Cc1ncc(CC(=O)Nc2ncnn2-c2ccccc2)s1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ncc(Cl)cc1Cl", "COc1ccc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2C)cc1", "COc1ccc(CNC2CCSC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCSCC1", "Cc1nnc(SC[C@H]2CCN(c3ccc(Cl)cc3)C2=O)s1", "Cn1cc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cn1", "Cc1nnc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)sc2c1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "Cc1nc(-c2ccc(Cl)cc2)sc1CNc1ccc(Cl)cn1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cn1", "O=C(CSc1nnc(-c2ccc(Cl)cc2)s1)N1CCCC1", "SCc1ccc(Cl)cc1", "Clc1ccc(-c2noc(SCc3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(-c2ncnnc2SCc2ccc(Br)cn2)cc1", "O=C(Cc1ccc(Cl)cc1Cl)NCCc1ccc(Cl)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ncn[nH]1", "O=C(NCc1ccc(Cl)cn1)c1cc2cc(Cl)ccc2s1", "Clc1ccc(-c2ccc(CSc3ccncn3)cc2)cc1Cl", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cn2n1", "COc1ccc(C(=O)NCc2ncc(Br)s2)cc1", "Clc1nc(Cl)c(Cl)c(SCc2nnc(-c3ccccc3)o2)n1", "CC(C)c1ccc(-c2nnc(Nc3ccc(Cl)cc3)s2)cc1", "Clc1ccc(N2CCC(NCc3cnccn3)CC2)c(Cl)n1", "OC(=NCCc1ccc(Cl)c(Cl)c1)NCc1cnccn1", "O=C(C[C@H]1CCOC1)Nc1nnc(-c2ccc(Cl)cc2)s1", "Cc1ncc(CNC(=O)C[C@@H](C)c2ccc(Cl)cc2)cn1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "CC(C)[NH+]1CCN(Cc2ncc(-c3ccc(Cl)cc3)s2)CC1", "Cc1nnc(NC(=O)c2nnnn2-c2ccc(Cl)cc2)s1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "Cc1nnc(-c2ccc(C(=O)N[C@H](C)C(C)(C)C)cc2)s1", "Cc1csc(-c2cnc(NCc3ccc(Cl)cc3)nc2Cl)n1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "CC(C)CN=C(O)[C@H]1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "O=C(CSc1nnc(-c2ccccc2Cl)s1)c1ccc(Cl)cc1", "CC(C)Sc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "CC(C)(C)C(=O)c1ccc(COc2ccccc2Cl)cc1", "Cc1ncc(C(=O)NC2CCN(c3ccccc3C)CC2)cn1", "CC(C)c1nnc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "O=C(NCC(F)(F)F)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nsc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cn1nc(SCc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1", "Cc1nc(-c2ccc(CNc3ccc(Cl)cn3)cc2)c(C)o1", "Cn1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cn1", "SCc1ccc(Cl)cc1Cl", "Cc1ncc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)s1", "O=C(CS)Nc1ccc(-c2nn[n-]n2)cc1", "Cc1sc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CSc1ccc(C(C)(C)C(=O)Nc2cc[n+]([O-])cc2)cc1", "O=C(Cc1ccc(Cl)cn1)Nc1ccc(SC(F)F)cc1", "Cn1nc(-c2ccc(Cl)cc2)nc1CSc1ccc(F)cc1", "CCC[C@@H](N)C(=O)Nc1ccc(C(=O)N2CCSCC2)cc1", "O=C(Nc1nnc(Cl)nc1Cl)C1(c2ccccc2)CCOCC1", "Clc1ccc(CSc2nnc(Cl)nc2-c2ccccc2)cc1", "O=C(NCc1ccc2nsnc2c1)c1ccc(Cl)c(Cl)c1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cnn2c1CCCC2", "O=C(N[C@H]1C[C@H](c2ccccc2)C1)c1cnc(Cl)c(Cl)n1", "c1ccc(CSC2CCNCC2)cc1", "COc1ncc(CNC(=O)c2ncc(Br)s2)cn1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "C[C@@H]1CCC[NH+](CCCNC(=O)Cc2ccc(Cl)cc2)C1", "SCc1cc(Cl)cc(Cl)c1", "Clc1ccc(C[NH+]2CCC(Nc3ccc(Cl)cn3)CC2)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "O=C(NCc1ccc(Cl)cc1)c1nc2ccc(Cl)cc2s1", "Cc1nc(-c2ccc(Cl)cc2)sc1CSc1ccccc1Cl", "O=C(CCc1ccncc1Cl)NCc1ccc(Cl)c(Cl)c1", "Cn1c(CSc2ccccc2)nnc1-c1ccc(Cl)c(Cl)c1", "CCSc1ccc(-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)cc1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2s1"], "t_gen": 40.37, "t_surrogate": 0.0, "t_oracle": 40.37, "t_ddpp": 4.288, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1900, "cumulative_ddpp_steps": 3800, "wall_sec": 3545.771, "elapsed_sec": 44.658}
{"epoch": 76, "f_star": 0.34435194730758667, "n_oracle_calls": 9548, "epoch_fa_scores": [-0.7622247934341431, -0.3782925307750702, -0.9944743514060974, -1.0364789962768555, -1.1856714487075806, -0.6918157339096069, -0.9143197536468506, -0.7653564810752869, -0.6945464611053467, -0.8804124593734741, -0.7822695374488831, -0.7096635699272156, -0.6164819002151489, -0.7992157340049744, -0.9363146424293518, -0.3833853602409363, -0.8854016661643982, -0.7693172693252563, -0.6202130317687988, -1.10619056224823, -1.1454623937606812, -0.5424237847328186, -0.2893950045108795, -0.9037396907806396, -0.7406744360923767, -0.6691374182701111, -0.8137760162353516, -0.8067565560340881, -0.7115483283996582, -0.7858378887176514, -1.013094425201416, -0.4205463230609894, -0.983086109161377, -0.9883670210838318, -0.983537495136261, -0.9018726348876953, -0.5842370390892029, -0.5615594387054443, -0.6703882813453674, -0.36114823818206787, -0.9458271861076355, -0.8826219439506531, -0.6171181797981262, -0.7955443859100342, -0.8759922385215759, -0.5571449398994446, -0.589185357093811, -0.6635035276412964, -0.602860689163208, -1.3472954034805298, -0.756302535533905, -1.0032193660736084, -0.6946309804916382, -0.7072609663009644, -0.9892617464065552, -0.7094466686248779, -0.8974899649620056, -0.9998319745063782, -1.9270269870758057, -0.7125698328018188, -0.35444119572639465, -0.4527597427368164, -0.9863715767860413, -0.5279020667076111, -0.7254522442817688, -0.6112183332443237, -0.83159339427948, -0.7299176454544067, -0.8559125661849976, -1.0442590713500977, -0.9392412304878235, -0.5623025298118591, -0.6671752333641052, -0.6032602190971375, -0.1328524798154831, -0.7601656913757324, -1.3819843530654907, -0.36114701628685, -0.5564510226249695, -1.4165157079696655, -0.5814859867095947, -0.4643045961856842, -0.8423845171928406, -0.8433794379234314, -1.0103342533111572, -1.5587742328643799, -0.7455679774284363, -0.7127305269241333, -1.011946201324463, -5.0, -0.4743492901325226, -0.8455128073692322, -0.18147821724414825, -0.9058043360710144, -0.30452027916908264, -0.8567028045654297, -1.8726085424423218, -0.743358850479126, -0.8473169803619385, -0.7492010593414307, -0.6152110695838928, -0.5876269340515137, -0.694195568561554, -1.263650894165039, -0.7726606726646423, -1.336893081665039, -1.0868563652038574, -0.3611504137516022, -1.119005799293518, -0.768554151058197, -0.6440891623497009, -0.9136050343513489, -0.6042320132255554, -0.9347084760665894, -0.6347255706787109, -0.7844440340995789, -0.7961409687995911, -1.7229664325714111, -0.788888692855835, -0.9855139851570129, -0.6769267916679382, -0.5917067527770996, -0.7894455194473267, -1.3715461492538452], "epoch_fa_smiles": ["C[C@@H]1CSCC[C@@H]1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Clc1ccc(-c2nnc(CNc3cc(Cl)ccc3Cl)s2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "[NH3+][C@H](C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1)C1CC1", "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "Cc1nc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)cs1", "O=C1Cc2cc(C[NH+]3CCOC[C@H]3c3ccc(Cl)cc3)ccc2N1", "Cc1nnc(NC(=O)Cc2nnc(-c3ccccc3)s2)s1", "Cc1cc(C(=O)N2CCC[C@@H]2CC2CCCC2)nc(Cl)n1", "Cn1cc(C(=O)N[C@@H]2CCCN2c2ncc(Cl)cn2)cn1", "c1cncc(SCc2ccc(-c3ncnc4cccnc34)cc2)c1", "NC(=O)[C@H]1CCC[NH+]1Cc1nnc(-c2ccc(Cl)cc2)s1", "Cc1noc(C[NH+]2CCN(Cc3ncc(Cl)cc3Cl)CC2)n1", "Cn1cc(CC2CCN(C(=O)c3cnc(Cl)s3)CC2)cn1", "C[NH+]1CCN(c2ccc(CNc3ncc(Cl)cn3)cc2)CC1", "Clc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "O=C(Nc1ccc(Cl)nc1)C(=O)Nc1ccc(Cl)nn1", "O=C(c1cncnc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ncc(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cn1)NC[C@H](O)c1ccc(Cl)cc1", "[NH3+][C@@H]1CCN(C(=O)c2cnn(Cc3ccc(Cl)cc3)c2)C1", "Cc1ccc(NC(=O)C2CCN(c3nccnc3Cl)CC2)nn1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)s2)cc1", "CC(C)C(O)CSc1nnc(Cc2ccc(Cl)cc2)s1", "COc1cccc(C[NH+]2CCN(c3ccc(Cl)cc3Cl)C[C@H]2C)c1", "Cn1nc(C2CC[NH+](C)CC2)nc1SCc1ccc(Cl)cc1", "CC(C)C1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1", "O=C(c1ccc(CN2CC[NH2+]CC2)cc1)c1ccc(Cl)cc1Cl", "Cc1nc(NC(=O)N2CCC(CC(C)C)CC2)ccc1Br", "CSc1ccc(C(=O)N2CCC(c3ccc(C)cn3)CC2)cn1", "O=C(NC[C@@H]1CCC12CCOCC2)c1ccc(Cl)c(Cl)c1", "CCn1cc(N2CCN(C(=O)c3ccc(Cl)nc3Cl)CC2)cn1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)nc1", "O=C(c1cccc(O)n1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "CC1(C)CCCN(C(=O)c2nnc(N[C@H]3CCOC3)s2)C1", "O=C(c1ccc(F)cc1Cl)N1CCC(CC2CCOCC2)CC1", "Clc1ccc(-c2nnc(SCc3cc(Cl)ccc3Cl)o2)cc1", "Clc1ccc(CSc2noc(-c3ccc(Cl)cc3Cl)n2)cc1", "Nc1nc(SCc2ccncc2)nc(-c2ccc(Cl)cc2)n1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "CN1CC[NH+](Cc2ccc(N3CCCC3)cc2)[C@@H](c2nn[n-]n2)C1", "C[NH+]1CCN(c2ccc(CNc3ccc(Cl)nn3)cc2)CC1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)s1", "Cc1nnc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)s1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Br)s1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "Cc1cc(C)nc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1", "Cc1cc(C)nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1", "O=C(Cc1ccc(Cl)c(Cl)c1)NCC1(O)CCCC1", "Cc1nsc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "Cc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)nn1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "CC(C)c1ccc(NCc2cnc3ccc(Cl)cc3n2)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cn1", "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Cl)nn1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)nn3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "Cc1ccc(C)c(C)c1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "Cn1ncnc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "CCCN1CCN(C(=O)c2nnc(-c3ccc(Cl)cc3)s2)CC1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(N2CCOCC2)cc1", "Cc1nc(C(=O)Nc2ccc(N3CCOC3=O)cc2)c(C)s1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cn1", "Cc1cc(NCc2ccc(Cl)cn2)nc(-c2ccccc2)n1", "O=C1[C@H]([NH2+]Cc2ccc(Cl)cc2)CCN1c1ccncn1", "O=C(Nc1ncnc(Cl)c1Cl)c1ccncc1", "Cn1c(CSc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "CC[C@@H](C)C(=O)NCc1ncc(-c2ccc(Cl)cc2Cl)s1", "Clc1cccc(C[NH+]2CCN(c3nc4ccc(Cl)c(Cl)c4s3)CC2)c1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NCC1CCN(c2ccccc2)CC1)N1CCC(O)CC1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2noc(CSc3ccc(Cl)cc3Cl)n2)cc1", "CC[C@@H]1CCCN1C(=O)NCc1ccc(Cl)cc1", "Cc1nnc(-c2ncc(NC(=O)c3ccc(Cl)cn3)s2)s1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)ns2)s1", "Cc1cnc(NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cn1ccc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)n1", "CC(=O)N1CCC[C@@H]1Cc1ccc(Cl)cc1", "O=C(N[C@H]1CCCN(c2ncc(Cl)cn2)C1)c1ccc(Cl)cc1", "Cc1cccc2nc(CNC(=O)c3ccc(N)nc3)sc12", "Cn1cc(C(=O)N[C@H]2CC[C@@H](c3ccc(Cl)cc3)C2)cn1", "O=C1c2cnc(nc2)N2CCN1CC2", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "O=C(NCc1ccc(F)cc1)c1cnc2c(n1)CCCC2", "Clc1cc(Cl)c(NCc2ccc(-c3nn[n-]n3)cc2)nc1Cl", "Clc1ccc(-c2nnc(CC3(C4CCSCC4)CC3)o2)cc1", "Clc1cc(Cl)c(CNc2ccc(N3CCCC3)cc2)nc1Cl", "Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)c(C)c1", "SCc1ccc(Cl)cc1", "Cc1nnc(CSc2ccc(-c3ccc(Cl)cc3)cc2)n1C", "CC1CC[NH+](Cc2ncc(CN3C[C@@H](C)CC[C@@H]3C)s2)CC1", "O=S(=O)(c1scnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(c1cnc(Cl)cn1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "CN(OCc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1", "C[C@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1c1ccc(Cl)cc1", "CC[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1cncnc1", "CSc1ccc(CNC(=O)c2nnc(Cl)s2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "c1cnc(N2CC[NH+](Cc3ccc(-c4ccon4)cc3)CC2)nc1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cn2)CC1", "O=C(Nc1cnc(N2CCCCC2)c(Cl)c1)c1ccc(Cl)cn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccncn2c1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1cccc(Cl)c1", "Cn1cc(C(=O)N2CSCC2Cc2ccc(Cl)cc2)cn1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)cn3)C2)s1", "Cc1nc(C)c(C)c(C(=O)NCCN2CCN(C)CC2)n1", "Cc1nnc(NCc2ccc(N3CC[C@@H](C)C3=O)cc2)s1", "CSc1cc(Cl)ccc1Cl", "O=C(Nc1ccc(Cl)cn1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2[nH+]1", "Cn1nc(-c2ccc(Cl)cc2)nc1SCc1ccc(F)cc1", "Clc1ccc(CSc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cc1nnc(CC(=O)Nc2nnc(-c3ccccc3)s2)s1", "O=C(Cc1ccc(Cl)cc1)N1CCN(CCC2CC2)CC1"], "t_gen": 41.406, "t_surrogate": 0.0, "t_oracle": 41.406, "t_ddpp": 5.526, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1925, "cumulative_ddpp_steps": 3850, "wall_sec": 3592.704, "elapsed_sec": 46.932}
{"epoch": 77, "f_star": 0.34435194730758667, "n_oracle_calls": 9672, "epoch_fa_scores": [-1.1252964735031128, -0.956761360168457, -0.5728004574775696, -0.38084977865219116, -0.7292591333389282, -0.7119413614273071, -0.8779335021972656, -1.0006977319717407, -0.6107314229011536, -1.0177103281021118, -1.2600276470184326, -0.9336186647415161, -0.4716586172580719, -1.00324547290802, -0.8270225524902344, -0.6020581126213074, -0.8707976937294006, -0.6109281182289124, -0.5989596247673035, -0.7919682264328003, -0.6017552018165588, -0.8854712843894958, -0.20438161492347717, -0.9749029278755188, -0.5581507086753845, -0.5750362277030945, -0.7969045042991638, -0.4867538809776306, -0.6744163632392883, -0.9629887938499451, -0.6719310879707336, -0.9680769443511963, -0.6873401999473572, -1.0269948244094849, -0.9728031754493713, -0.9876132607460022, -1.1141397953033447, -0.6004837155342102, -0.7348379492759705, -1.1237918138504028, -0.8487304449081421, -0.7281196117401123, -0.8962172269821167, -0.8220661878585815, -0.6872692108154297, -0.9312519431114197, -0.9335179924964905, -0.7479972839355469, -0.5248898863792419, -0.6569231152534485, -0.641812801361084, -0.8237566351890564, -0.9976859092712402, -0.8578894734382629, -0.9895824790000916, -1.065882921218872, -0.9860443472862244, -0.6971593499183655, -0.5764545202255249, -1.3705695867538452, -0.4417707622051239, -1.335418462753296, -0.43251973390579224, -0.8144617676734924, -0.582512378692627, -0.39661315083503723, -0.6899623274803162, -0.7962528467178345, -0.5850286483764648, -0.7893581986427307, -0.8302437663078308, -0.8984860181808472, -0.6867896318435669, -0.7630384564399719, -1.3747897148132324, -5.0, -0.9797840118408203, -0.9388566613197327, -0.8706322312355042, -0.5613104104995728, -0.765641450881958, -1.1181777715682983, -1.165676236152649, -0.9138196706771851, -0.6076655387878418, -1.3103747367858887, -0.8744264245033264, -1.2055737972259521, -0.6053468585014343, -1.4680808782577515, -1.5382946729660034, -0.9211972951889038, -0.41789156198501587, -0.6053681373596191, -1.0900198221206665, -1.0143167972564697, -0.6421376466751099, -0.5177770853042603, -1.0576109886169434, -0.6121127605438232, -0.7778046727180481, -1.4765732288360596, -1.5995370149612427, -0.5896799564361572, -0.3013641834259033, -0.8092201352119446, -0.7251364588737488, -1.7089852094650269, -0.46483534574508667, -0.5719910860061646, -0.8771522045135498, -0.617560088634491, -0.8332524299621582, -0.6885984539985657, -0.960154116153717, -0.6170505881309509, -1.138403296470642, -0.3202289640903473, -0.7628670930862427, -0.5186294913291931, -0.7336837649345398, -0.6263401508331299, -0.5487239956855774, -1.1187678575515747], "epoch_fa_smiles": ["Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)nc1", "Cc1nnc(N2CCC[C@H]2NC(=O)c2ccc(Cl)nc2)s1", "Clc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "O=C([O-])CSc1nnc(Cc2ccc(Cl)c(Cl)c2)s1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)s1", "Cc1nc(C)n(-c2ccc(OCc3ccc(Cl)cc3)cc2)n1", "CCC[C@H](C)C(=O)NCc1noc(-c2ccc(Cl)cc2)n1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(Cc1cccs1)Nc1nnc(-c2ccc(Cl)cc2)s1", "O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)nc1", "CC(C)(C)C(=O)N1CCC[C@H](NC(=O)c2cnsn2)C1", "Cc1nsc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "C[C@@H]1C[NH+](Cc2ccccc2C(=O)N2CCSCC2)[C@H](C)CS1", "Clc1ccc(-c2nnc(C[NH+]3CCC(C4CC4)CC3)s2)cc1", "CC(C(=O)Nc1ccc(Cl)cc1)[C@@H](O)C(=O)c1ccc(Cl)cc1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1ncc(C(=O)NCc2cccc3ccc(Cl)nc23)s1", "O=C(Cc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1nncs1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "C[C@H](NC(=O)[C@H](C)c1cccc(Cl)c1)c1ccc(Cl)cc1", "Cc1csc(CSCc2nc3cc(Cl)c(Cl)cc3s2)n1", "CC(C)[C@@H](C(=O)NCc1ccnn1C)c1ccc(F)cc1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "O=C(Nc1ccc(N2CCSCC2)cc1)c1ccc(Cl)nc1Cl", "Cc1nsc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "Clc1cnc(SCc2ccc(N3CCNCC3)cc2)nc1Cl", "Cc1nc2ncc(C(=O)NCc3ccc(Cl)nc3)cc2s1", "Cn1cc(C(=O)N2CC[C@@H](Cc3ccc(Cl)cc3)C2)nn1", "O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(-c2nn[n-]n2)cc1", "Clc1ccc(CSc2nc3n(n2)CCCCC3)cc1", "Cc1ccc(CNC(=O)c2ccc3sc(C)nc3c2)nn1", "CC(C)N=C(O)CSc1nc(Cc2ccc(Cl)cc2)no1", "C[NH+]1CCC[C@@H](NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "O=C(Cc1ccc(Cl)cc1F)NCCc1ccc(Cl)cc1", "CC[C@H](F)C(=O)N[C@H]1CCC[NH+](Cc2ccc(Cl)cc2)C1", "CC(C)C(=O)N[C@@H]1CCC[NH+](Cc2ncc(Cl)cc2Cl)C1", "Cc1nc(C[C]2CCCN2C(=O)c2ccc(Cl)cc2)n[nH]1", "NC(=O)c1ccc(-c2nc3ccccc3s2)cc1", "Cc1nc(-c2ccc(C(=O)NC[C@@H](C)C(C)C)cc2)n[nH]1", "Cc1nnc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "O=C([O-])C1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1ncc(CNC2CCN(c3nccc(Cl)n3)CC2)cn1", "Cc1ccc(CNC(=O)c2cc3ccc(Cl)cc3s2)cc1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2cccnn2)cc1", "Clc1ccc(-c2ccc(NCc3ccc(Cl)nn3)nc2)cc1", "CC(C)(C)c1ccc(NC(=O)c2ncc(Cl)cc2Cl)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cc2ccncc2s1", "Cc1nccnc1N1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "Cn1ncc(C(=O)N[C@H]2CCC[C@H]2c2cccc(Cl)c2)n1", "c1ccc(C2CCC(C[NH+]3CCC(c4nn[n-]n4)CC3)CC2)cc1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2cccnc2[nH+]1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(c2ncccn2)C1", "Cc1nsc([C@@H]2CCC[C@@H]2NC(=O)c2ccc(Cl)cn2)n1", "CC(=O)Nc1ccc([C@@H]2CCN(C(=O)C(C)C)C2)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ncc(Br)s1", "Cc1ccc(NC(=O)c2ccc(N3CCOC3=O)cc2)nc1", "Cc1nnc(CNC(=O)c2cc3cccnc3nc2Cl)s1", "Cc1ccc(C(=O)NCc2n[nH]c3ccc(Cl)cc23)nc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Cc1cc(-c2nn[n-]n2)c(C)nc1SCc1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)nc1)c1cc2ccc(Cl)cc2s1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2s1", "C[C@@H]1CSCC[NH+]1Cc1nc(-c2ccc(-c3nn[n-]n3)cc2)no1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "O=C(c1ccccc1)N1CC[NH+](Cc2ncc(Cl)cc2Cl)CC1", "O=S(=O)(c1ccc(Cl)cc1)c1nnc(Cc2ccc(Cl)cc2)o1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(-c2ccncc2)cn1", "Cn1cc(N2CCC[C@H]2C(=O)Nc2ncc(Cl)cn2)cn1", "Clc1ccc(-c2noc(-c3ccccc3)n2)cc1", "c1cc2ccc1[nH]c1nnc2s1", "Cc1cccc(N2CC(NC(=O)c3ccc(Cl)nc3)C2)n1", "c1ccc(Cc2nnc(SCc3nn[n-]n3)s2)nc1", "Clc1ccc(-c2ccc(NCc3ccc(Cl)cn3)cn2)cc1", "Nc1nc(SCC2CCCCC2)nc(-c2ccc(Cl)cc2)n1", "Cc1cnc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "O=C(c1ccc(Cl)cc1O)N1CC[NH+](Cc2cccnc2)CC1", "CN1CCN(Cc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)CC1", "O=C(Cc1nc2cccnc2s1)NCc1ccc(Cl)cc1", "Cc1nnc(N2CCC[C@@H]2NC(=O)c2ccc(Cl)cn2)s1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCOCC1", "Cc1ccc(C(=O)N[C@H]2C[C@@H](c3cccc(Cl)c3)C2)nn1", "Cc1ccccc1NC(=O)N1CC([NH+]2CCN(C)CC2)C1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "CC(C)(CC(=O)OCc1ccc(Br)cc1)c1ccccc1", "Cn1cc(C(=O)Nc2ccc(Cl)cc2)cn1", "Cc1nc(-c2ccc(NC(=O)c3cnc(C)s3)cc2)no1", "Cc1nc(-c2ccc(NCc3ncc(Cl)cc3Cl)cc2)n[nH]1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "C[C@H]1C[C@@H]2C[C@@H](NC(=O)CCc3ncccn3)CC[C@H]2C1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "O=C([O-])c1nnc(Sc2nnc(-c3ccc(Cl)cc3)o2)s1", "Cn1c(CNc2ccc(Cl)cn2)nnc1-c1ccc(Cl)cc1", "C[C@H]1CCCN(C(=O)c2ccc(Nc3cncnc3)nc2)CC1", "CC(Nc1ccc(Cl)cc1)c1nsc(-c2ccc(Cl)cc2)n1", "CC(C)c1nc(CN2CCN(c3ccc(Cl)cn3)CC2)no1", "Cc1ccc(CCC(=O)NCCc2ccc(Cl)nc2)cc1", "CS(=O)(=O)c1ccc(C(=O)NC[C@H]2CCCCO2)s1", "Cc1nc(CNC2CCN(c3ccc(Cl)cc3)CC2)c(C)s1", "Cc1nnsc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "CC(C)c1nsc(NC(=O)c2ccc3c(c2)CCCO3)n1", "Cc1nccnc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)nc1", "CCc1nc(NC=O)sc1C", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(C(F)(F)F)cc1", "O=C(NC[C@@H](O)c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1", "Cc1cnc(N2CCC[C@@H](C(=O)Nc3nnc(C)s3)C2)s1", "O=C(Nc1nc(-c2ccccc2)ns1)c1cn2ccccc2n1", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cn3)CC2)nn1", "CCn1nncc1C(=O)Nc1ccc2c(c1)CC(O)=N2", "Cc1cccnc1NC(=O)c1nnn(-c2ccc(Cl)cc2)c1C", "O=C(Cc1ncccc1Cl)Nc1ccc(N2CCOCC2)cc1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(NCc2ccc(-c3ccc(Cl)cc3)nn2)nn1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(F)cc3)s2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ncccc2s1", "Cn1nc(-c2cccc(Cl)c2)nc1SCc1ccc(Cl)cc1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)nn1"], "t_gen": 39.271, "t_surrogate": 0.0, "t_oracle": 39.271, "t_ddpp": 4.699, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1950, "cumulative_ddpp_steps": 3900, "wall_sec": 3636.674, "elapsed_sec": 43.97}
{"epoch": 78, "f_star": 0.48854324221611023, "n_oracle_calls": 9796, "epoch_fa_scores": [-0.42469146847724915, -1.3028597831726074, -1.6710257530212402, -0.5727033019065857, -1.2021218538284302, -1.0440492630004883, -0.6260291934013367, -0.7953944802284241, -0.87474524974823, -0.6293500661849976, -0.647974967956543, -0.50644850730896, -0.8169926404953003, -0.7795323133468628, -0.7337353825569153, -0.575606107711792, -0.6962198615074158, -0.9397041201591492, -0.729417622089386, -1.007756233215332, -1.2878828048706055, -0.8819222450256348, -0.810217559337616, -0.5850543975830078, -1.0838786363601685, -0.8742708563804626, -0.7100271582603455, -0.7249093055725098, -0.739991307258606, -0.557793140411377, -1.2953128814697266, -0.762637734413147, -0.9850488901138306, -0.5402264595031738, -0.6397053599357605, -1.0803463459014893, -0.7398344278335571, -0.6870231032371521, -0.6377561688423157, -0.7862796187400818, -0.5714517831802368, -0.7855230569839478, -1.4865576028823853, -0.7101707458496094, -1.4162935018539429, -0.5773623585700989, -0.8859176635742188, -0.8840208649635315, -0.4504910707473755, -0.8756819367408752, -1.0761414766311646, -0.8473358154296875, -0.8268177509307861, 0.48854324221611023, -0.7362214922904968, -1.611596703529358, -0.26901891827583313, -0.27710291743278503, -0.03990718722343445, -0.7572697997093201, -0.9823392629623413, -0.38278457522392273, -1.7369089126586914, -0.5825533866882324, -0.6928498148918152, -0.7981764674186707, -0.7646684646606445, -0.0839100256562233, -0.45164114236831665, -0.18872366845607758, -0.7496733665466309, -0.5926001071929932, -0.0832291841506958, -0.7694146633148193, -0.9430550336837769, -0.7479142546653748, -0.7877932786941528, -0.9422606825828552, -1.2082940340042114, -1.014749526977539, -0.36491885781288147, -0.3943486213684082, -1.8348283767700195, -0.9760364294052124, -0.7872687578201294, -0.8686911463737488, -1.032623052597046, -0.6496332287788391, -0.9721840023994446, -1.4575647115707397, -0.4741954207420349, -0.6489217877388, -0.0037585399113595486, -0.9962107539176941, -0.7065882086753845, -0.9169032573699951, -0.3400305509567261, -1.1037752628326416, -0.6903672218322754, -0.9430009126663208, -0.9664812684059143, -0.1635282039642334, -1.0659728050231934, -1.0875087976455688, -0.9530728459358215, -0.9445698261260986, -0.48142969608306885, -1.6569901704788208, -0.2591790556907654, -0.48543357849121094, -0.35151243209838867, -1.1034975051879883, -0.5356936454772949, -1.0206376314163208, -0.5401957035064697, -1.3283896446228027, -1.8572360277175903, -1.0788259506225586, -1.1124662160873413, -1.0740785598754883, -1.0021883249282837, -1.6295223236083984, -0.8108831644058228, -0.8667055368423462], "epoch_fa_smiles": ["Cc1cc(-c2nc(-c3ccc(Cl)cc3)no2)n(Cc2ccc(F)cc2)n1", "Cc1ncccc1C(=O)NCc1ccc(Cl)cc1", "O=CN1CCC[C@H]1Cc1ccc(Cl)cc1", "Cc1nc(C(=O)Nc2ccc(C(C)(C)CC(=O)[O-])cc2)ncc1Cl", "O=C(Nc1ccc(CN2CCN=C(O)C2)cc1)C1CCSCC1", "Cc1ccc(C(=O)NC2C[NH+](Cc3ccc(Cl)cc3)C2)nn1", "CCc1ccc(C(=O)Nc2nnn(-c3ccc(Cl)cc3)c2C)cc1", "CCC(C)(C)Sc1ccc(NC(=O)c2ccc(Cl)nn2)cc1", "C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Nc2ccc(Cl)cn2)cc1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2nc(-c3ccccc3)n[nH]2)CC1", "O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC(c2nn[n-]n2)CC1", "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1ncc2c(n1)CCCCC2", "Cc1nc(CNC(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "Cc1nnc(NC(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1n[nH]c(C)c1C(=O)NC1C[NH+](Cc2ccc(Cl)cc2)C1", "O=C(NCc1ccc(Cl)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl", "Cc1cc(C)n(C2CC(CNC(=O)c3ccc(Cl)nc3)C2)n1", "O=C(Nc1ccc([NH+]2CCCCC2)cc1)c1cnc(C2CC2)nc1", "O=C(NCc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncsc2c1", "O=C(NC[C@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)cc1", "C[NH+]1CCC[C@@H](NC(=O)C(=O)NCc2ccc(Cl)cc2)C1", "NS(=O)(=O)c1ccc(CC(=O)NCc2cc(Cl)ccc2Cl)cc1", "CC1(C)Cc2cc(C(=O)Nc3ccc(-c4nn[n-]n4)cc3)ccc2O1", "Cc1nc(CNC(=O)c2ccc(-c3nn[n-]n3)cc2)sc1C", "C[C@H]1CCCC[C@@H]1NC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "C[C@@H]1CCCCN1C(=O)NC[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "CC1CCC([NH+]2CC(CNC(=O)c3ccc(Cl)nn3)C2)CC1", "O=C(N[C@@H]1CCN(C(=O)C2CCCCC2)C1)c1cnc(Cl)cn1", "O=C(Nc1ccc(Nc2ccncn2)cc1)c1ccc(Cl)nc1Cl", "Cc1nnc(NC(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)s1", "O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCSCC2)c1", "C[C@H](NC(=O)N1CCCC[C@H]1c1ccc(Cl)cc1)c1ncccn1", "CC(=O)c1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "Cc1nc(C)c(S(C)(=O)=O)nc1C(=O)NCc1ccc(Cl)cc1", "Cc1nnc(CNC(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "Cn1ncc(C(=O)N2CC[C@H](COc3ccc(Cl)cc3)C2)n1", "CC(C)(C)C[NH+]1CC(CNC(=O)c2cnc3nnsc3c2)C1", "O=C(NCc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncsc2n1", "Cc1nnc(-c2ccc(NC(=O)Nc3cnc(C)c(C)n3)cc2)o1", "O=C(Nc1nccnc1Cl)c1ccc(Oc2ccc(Cl)cc2)cc1", "C[NH+]1CCc2ccc(NC(=O)C(=O)Nc3nc4ccccc4s3)cc2C1", "COc1ccc(-c2nsc(NC(=O)Cc3ncccc3C)n2)cc1", "NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "O=C(N[C@H]1CCC2(CCNC1=O)CC2)c1cnn(-c2ccc(Cl)cc2)c1", "O=C(CC1CCCCC1)Nc1ccc(OCC(F)(F)F)cc1", "Cn1c(CC(=O)Nc2ccc(C3CCCCC3)cc2)nc2ccc(F)cc21", "Cc1csc(NC(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "CC(=O)c1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)nc1", "Cc1nnc(CNC(=O)c2nnn(-c3ccc(Cl)cc3)n2)s1", "CC(=O)N1CCC[C@H](C(=O)Nc2nnc(-c3ccccc3)s2)C1", "O=C(Nc1ccccc1O)c1ccc(CC(=O)N2CCSCC2)cc1", "C[C@H]1CCCC[C@@H]1CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1cc(C(=O)NC2C[NH+](Cc3conc3C)C2)ccc1Cl", "O=C(Nc1nnc(-c2cc(Cl)c(Cl)cc2Cl)s1)c1ccc(Cl)c(Cl)c1", "CN(C)c1ccc(C(=O)NCc2nc3c(s2)CCCC3)cc1", "NC1CCN(C(=O)c2ccc(NC=O)cc2)CC1", "Cc1nnn(Cc2ccc(Cl)cc2)c1-c1nnc(-c2ccc(Cl)cc2)o1", "Cc1nc2nc(Cc3ccc(Cl)cc3)ccc2n1Cc1ccc(Cl)cc1", "Cc1nc(Cc2ccc(Cl)cc2)nnc1N1CCN(c2ccc(F)cn2)CC1", "O=C(NCc1nnc(-c2ccc(Cl)s2)o1)c1ccc(Cl)cc1", "CC(C)C(=O)Nc1ccc(-c2nnc(C[NH+]3CCSCC3)o2)cc1", "CCn1c(CSc2ccc(Cl)cn2)nnc1-c1ccc(Cl)cc1", "O=C(N[C@@H]1CCCNC1)C1CCCCC1", "C[C@@H]1CN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)C[C@H](C)O1", "COc1ccc(NC(=O)[C@@H]2CCCN(c3nnc(C)[nH]3)C2)c(C)c1", "Cc1cc(C(=O)NC2C[NH+](CC3CCCCC3)C2)nc(Cl)n1", "O=C(Nc1cnn(Cc2ccccc2)n1)c1cccc2nsnc12", "CC1CCCc2cc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)sc21", "O=C(N[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccc(Cl)c(Cl)c1", "Cc1nnc2nc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)ccc2n1", "Cc1noc(C(=O)NCc2ncnn2-c2ccc(Cl)cc2)n1", "Cc1nnc(-c2cccc(NC(=O)c3ccc4c(c3)O[C@H](C)C4)c2)s1", "Cc1nn(Cc2ccc(Cl)cc2)c(Cc2ccc(Cl)c(Cl)c2)c1Cl", "Cn1cc(C(=O)NCc2nnc(-c3ccc(Cl)cc3)s2)cn1", "c1cc(-c2ccc(CSc3nnc(-c4ccncn4)o3)cc2)ccn1", "CN1CCN(Cc2ccc(-c3nnc(-c4ccc(C#N)cc4)o3)cc2)CC1", "O=C(NCC1CCCCC1)c1ccc2nc(C3CCCC3)sc2c1", "Cc1nc(C(=O)NC2C[NH+](Cc3ccccc3)C2)ccc1Cl", "O=C(NCCc1ccccc1)c1ccc(-c2ccc(Cl)cn2)cc1", "Cn1cc(C(=O)NCC2CC[NH+](CCC(F)(F)F)CC2)cn1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H]1CCC[NH+](C2CC[NH2+]CC2)C1", "Cc1nsc(C(=O)NCc2nnc(-c3ccc(Cl)cc3)s2)n1", "NC(=O)c1ccc(Cl)cc1", "CCc1ccc(NC(=O)N2CCN(c3ccc(Cl)nc3)CC2)cc1", "Cn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1-c1ccncc1", "CCc1ccc(NC(=O)C2CCN(c3ccc(C)nn3)CC2)cc1", "Cc1noc([C@H]2CCN(C(=O)NCc3ccc(Cl)cc3)C2)n1", "Cc1nnc(CNC(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "Nc1ccc(-c2ccc(C(=O)N[C@@H]3CCCC4(CCCCC4)C3)cc2)nc1", "Cc1nccnc1N1CCC[C@H](C)C1", "Cc1nnc(NC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C1CCCN(C(O)=NC2CC2)C1", "Cc1ccc(C(=O)Nc2nc(C)nn2C)c(-c2ccc(Cl)c(Cl)c2)n1", "O=C(NC[C@H](O)CC1CCCCC1)c1nnc(C2CCCCC2)s1", "Cc1ccc(NC(=O)C[NH+]2CCC(c3ccc(Cl)c(Cl)c3)CC2)cc1", "CC1CCC([NH+]2CC(CNC(=O)c3ccc(F)cn3)C2)CC1", "O=C(Cc1ncc(Cl)c(Cl)n1)N1CCN(Cc2ccc(Cl)cc2)CC1", "Clc1ccc(C[NH2+]C2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Cc1cc(C(=O)NCc2nnc(-c3ccc(Cl)cc3)s2)on1", "O=C(NC1C[NH+](Cc2ccc(Cl)cc2)C1)c1ccc(Cl)nc1", "CS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CCSCC3)nc2)c1", "CC1(C)CN(C(=O)Nc2cc(Cl)c(Cl)cc2C(F)(F)F)CCS1", "CS(=O)(=O)c1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)nc1", "Cc1cc(C(=O)N[C@@H]2CCC[NH+]2Cc2ccc(Cl)cc2)on1", "O=C(NCc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)nc1", "O=C(NC[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "NS(=O)(=O)c1c(Cl)ccc(C(=O)NCc2ccc(Cl)cc2)c1Cl", "O=CN[C@@H]1CC[NH+](Cc2ccc(Cl)cc2)C1", "Cc1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)nc(C)c1Cl", "Cc1nc(C(=O)NCc2nc(-c3ccc(Cl)cc3)ns2)cs1", "C[C@H]1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(Cl)cc2)C1", "Clc1ccc(C[NH2+]C2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "CC(C)CCc1nnc(-c2ccc(C(=O)Nc3nn[n-]n3)cc2)s1", "O=C(Nc1ccc(Cl)cc1)c1ccc(-c2nn[n-]n2)cc1", "Cc1nnc(-c2nc(C(=O)NCc3ccc(Cl)cc3)cs2)s1", "Cc1ccc(C(=O)NC[C@H](O)COc2ccc(Cl)cn2)cc1", "SCc1ccccc1Cl", "C[C@@H]1CCCC[C@@H]1NC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "CC(C)(C)C[NH+]1CC(CNC(=O)c2cccc3ccnn23)C1", "Cc1ccc(C(=O)NC2C[NH+](Cc3cncc(Cl)n3)C2)cc1", "O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc(Cl)nc1", "O=C(Nc1ccccc1)c1ccc(Cl)nc1", "CC1(C)Cc2cc(NC(=O)c3ccc(-c4nn[n-]n4)cc3)ccc2O1", "O=C(NCCc1ccccc1)c1cnc(-c2ccc(Cl)cc2)nn1"], "t_gen": 45.52, "t_surrogate": 0.0, "t_oracle": 45.52, "t_ddpp": 4.681, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1975, "cumulative_ddpp_steps": 3950, "wall_sec": 3686.876, "elapsed_sec": 50.201}
{"epoch": 79, "f_star": 0.48854324221611023, "n_oracle_calls": 9920, "epoch_fa_scores": [-1.1770132780075073, -0.6543545722961426, -0.4285036027431488, -1.3252980709075928, -0.09055711328983307, -0.9879547357559204, -1.0101537704467773, -0.6960670948028564, -1.0092391967773438, -0.6064611673355103, -0.7863920331001282, -0.7979804277420044, -0.7237743139266968, -0.005280743353068829, -0.1115063950419426, -0.9518336653709412, -1.5632110834121704, -0.9245610237121582, -0.7069643139839172, -0.3647734820842743, -0.6358697414398193, -1.8191298246383667, -0.42218339443206787, -1.151073932647705, -0.8070067167282104, -0.8879850506782532, -0.783385694026947, -0.6368864178657532, -0.20058447122573853, -1.253870964050293, -0.6500688195228577, -0.824730396270752, -0.8623363375663757, -1.4376120567321777, -0.46193578839302063, -0.9148264527320862, -1.731008529663086, -0.8662606477737427, -0.2442999929189682, -0.9504551291465759, -0.42952749133110046, -0.49210843443870544, -0.8562047481536865, -0.431660920381546, -0.45482510328292847, -1.166936993598938, -0.688932478427887, -0.4096747040748596, -0.3772532641887665, -0.7139744162559509, -1.6643545627593994, 0.10142531991004944, -0.38064002990722656, -0.32809603214263916, -0.8630002737045288, -0.22981075942516327, -0.33335909247398376, -0.8648501634597778, -1.512880802154541, -0.33391106128692627, -0.6239225268363953, -0.4029856026172638, -0.41697442531585693, -0.1568152755498886, -0.7745099067687988, -0.2535257041454315, -0.29212233424186707, -0.604194164276123, -0.35690632462501526, -0.3805827498435974, -0.24315917491912842, -0.4352223873138428, -0.7746859192848206, -0.15554004907608032, -1.5001507997512817, -0.8704977035522461, -0.7960652709007263, -0.7642657160758972, -0.35182881355285645, -0.5990777015686035, -0.7497233748435974, -0.8764154314994812, -0.503958523273468, -0.43889090418815613, -0.41855695843696594, -0.6596813797950745, -0.3945419490337372, -0.8460487723350525, -0.40108761191368103, -0.06791939586400986, -0.2600077986717224, -0.6377471685409546, -0.5962077975273132, -0.6666854023933411, -0.8747389912605286, -1.5864293575286865, -1.0609567165374756, -1.3352794647216797, -0.8414377570152283, -0.7289687395095825, -0.10516904294490814, -1.8489261865615845, -0.5354167222976685, -0.7844909429550171, -0.6839284896850586, -0.16658492386341095, -0.4211376905441284, -0.27311766147613525, -0.37661686539649963, -1.0096046924591064, -0.7550051212310791, -0.7707236409187317, -0.7236472368240356, -1.2670115232467651, -0.8032994866371155, -1.0933748483657837, -0.5858875513076782, -5.0, -1.783138394355774, -0.4191415309906006, -0.4515284299850464, -0.607746958732605, -0.15997324883937836, -0.7973337769508362], "epoch_fa_smiles": ["C[C@H]1CCCN(C(=O)NCC(=O)Nc2ccc(Cl)cc2)C1", "C[C@@H]1CN(c2ccc(NC(=O)c3cc(Cl)ccc3F)cc2)C[C@H](C)O1", "O=C(Nc1ccc(-c2nnc3ccccn23)cc1)c1nc2ccccc2s1", "O=C(Nc1ccccc1)N1CC[C@H](Cc2ccc(Cl)cc2)C1", "CCc1nnc(CSc2nc(-c3ccc(Cl)cc3)sc2C)n1N", "C=CCc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cn1", "Cc1cnc(NC(=O)Nc2ccc(-c3nn[n-]n3)cc2)nc1", "O=C(NCc1nnc(-c2ccc(Cl)cc2)s1)c1cccnn1", "Cc1ncccc1CNC(=O)C(=O)Nc1ccc(Cl)cn1", "CC(C)n1nnnc1C(=O)NCc1ccc(Cl)c(Cl)c1", "CC(C)[C@@H]([NH3+])C(=O)C1CCN(CC(=O)Nc2ccc(Cl)cc2)CC1", "O=C(NCc1nnc(-c2ccc(Cl)cc2)s1)c1ncccn1", "C[NH+]1CCN(c2ccc(-c3noc(Cc4ccc(Cl)cc4)n3)cc2)CC1", "Cc1ccc(-c2ccc(NC(=O)c3nc(Cl)ncc3Cl)cc2)c(C)n1", "Cc1nnc(Cc2ccc(C(=O)N3CCc4sc(C)nc4C3)cc2)s1", "COc1ccc(CC(=O)NC(CO)[C@@H]2CCCCCc3ccccc32)cc1", "O=C(NC[C@H]1C=Cc2ccccc2O1)Nc1ccccc1", "Cc1ncc(CSCc2nc(-c3ccc(Cl)cc3)no2)s1", "Cc1ncc(C(=O)NC2C[NH+](Cc3nnc(Cl)s3)C2)s1", "O=C(Cc1ccc(Cl)c(Cl)c1)NCc1nc2ccc(F)cc2s1", "CC1CCN(C(=O)C(NCc2ccc(Cl)c(Cl)c2)C(C)C)CC1", "NC(=O)c1ccc([N+](=O)[O-])cc1", "Cc1cc(C)nc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)n1", "Nc1ccc(C(=O)NCc2ccc(-c3nn[n-]n3)cc2)cc1", "O=C(Nc1nnc(Cc2ccncc2)s1)c1ccc(Cl)cn1", "O=C1Cc2cc(NC(=O)c3cnn(-c4ccccc4)n3)ccc2N1", "O=C(NCc1ccc(Cl)cc1)c1ccc(-n2cnnn2)nn1", "Cc1nc(C2(C)CC[NH+](Cc3nnc(-c4ccc(Cl)cc4)o3)CC2)no1", "Cc1nc(-c2ccc(Cl)cc2)nc(NCc2ccc(Cl)cc2)c1C#N", "O=C(CSc1ccc(Cl)cc1)NCc1ccc(Cl)cc1", "Cc1ccnc(N2CCN(C(=O)Nc3ccc4c(c3)CCC4)CC2)n1", "Cc1nnc(CNC(=O)C2CCN(c3ccccn3)CC2)s1", "CCn1c(NS(=O)(=O)c2ccc(C)nc2)nnc1-c1ccccc1", "c1ccc2sc(N3CCNCC3)nc2c1", "Clc1ccc(Cc2nc(-c3cnc(-c4ccc(Cl)cc4)nc3)no2)cc1", "CC(C(=O)c1ccc(OCc2ccc(Cl)cc2)cc1)C(F)(F)F", "C[NH+]1CCC[C@@H]1c1ccc(F)cc1", "Cc1nnc(CNC(=O)[C@H]2CCC[NH+](C3CCCCC3)C2)s1", "Clc1ccc(-c2nnc(CN3CCN(c4ccccn4)CC3)s2)cc1Cl", "O=C(Nc1nnn(Cc2ccc(Cl)cc2)n1)c1ccccn1", "Clc1ccc(C[NH+]2CCN(c3nc(-c4ccc(Cl)cc4)ns3)CC2)cc1", "Fc1ccc(C[NH+]2CCN(c3nnc(-c4ccc(Cl)cc4)s3)CC2)cc1", "O=C(NCc1ccc(Cl)cn1)c1ccc(N2CCCC2)nn1", "Cc1cccc(NCc2ccc(-c3nc(C)c(N)c(C)n3)cc2)n1", "Cc1nc(-c2ccc(Cl)cc2)cnc1NC(=O)Cc1ccc(Cl)cc1", "C[NH+]1CCC(CNC(=O)c2cnn(-c3cccnc3)c2)CC1", "O=C(CCc1ccc(Cl)cc1)Nc1nnc(-c2ccc(F)cc2)nn1", "O=C(c1ccc(-c2ccc(Cl)cc2)nn1)N1CCN(c2nccnn2)CC1", "Cc1ccc2c(c1)C[NH+](Cc1nnc(-c3ccc(C(C)C)cc3)s1)CC2", "CC(C)C(=O)N1CCN(c2ccc(Oc3ccc(Cl)cn3)cc2)CC1", "C[NH+]1CCN(c2ccc(Cl)cc2)CC1", "Cc1nnc(-c2ccc(Cl)cc2)cc1C(=O)Nc1cc(Cl)c(Cl)cn1", "CC1CCN(C(=O)c2ccc(-c3noc(-c4ncccc4Cl)n3)cc2)CC1", "C[C@@H]1CN(c2ccc(NC(=O)c3ncnc(Cl)c3Cl)cc2)C[C@H](C)O1", "[O]N(C(=O)c1ccc(OCc2ccc(Cl)cc2)cc1)c1nccnn1", "CC(C)(C)c1ccc(-c2nsc(Cc3ccc(Cl)c(Cl)c3)n2)cc1", "O=C(Nc1nn(-c2ccc(Cl)cc2)c2c1CCC2)c1ccc(Cl)cc1", "O=C(Cc1ccc(Cl)cc1)N[C@H]1CCN(c2ccc(Cl)cc2)C1=O", "CN1CCN(c2ccc(Cl)cn2)CC1", "Cc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2nc(C)c(C)s2)n1", "C[C@@H]1C[C@@H](c2ccc(-c3nn[n-]n3)cc2)N(C(=O)c2cnn(C)c2)C1", "Cc1nnc(-c2ccc(C(=O)Nc3ccc4c(n3)CCCC4)cc2)s1", "Cc1n[nH]nc1C(=O)NCc1nnc(-c2ccc(Cl)cc2)s1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cc2ccc(Cl)cc2s1", "O=C(NCc1nnc(C2CCCCC2)s1)c1ccc(Cl)cn1", "Cn1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c2ccccc21", "Cc1csc([C@@H]2CCCN2C(=O)c2nnc(-c3ccc(Cl)cc3)s2)n1", "[O-][n+]1ccc(-c2ccc(Nc3nnc(-c4ccc(Cl)cc4)s3)cc2)cc1", "Cc1ccc(-c2nnc(NC(=O)c3cc4ccc(Cl)cc4s3)s2)cc1", "Cc1nc2ccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)cc2o1", "Cc1nc2ccc(C(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)cc2s1", "CC(C)(C)C[NH+]1CCN(C(=O)c2nnc(-c3ccc(Cl)cc3)s2)CC1", "O=C(NCc1nccs1)N1CCN(c2ncc(Cl)cn2)CC1", "Cc1cc(NC(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)ccc1Cl", "Clc1ccc(-c2nn[n-]n2)nc1", "Nc1ccc(Cc2nc(-c3ccc(-c4cc[n+]([O-])cc4)cc3)no2)cc1", "COc1ccc(CC2CCN(C(=O)[C@H]3CCCc4ccccc43)CC2)cc1", "CNC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)n2)cc1", "Clc1ccc(Cc2nnc(-c3ccc(-c4ccc(Cl)cc4)nc3)s2)cc1", "Clc1ccc(-c2noc(CN3CCN(c4ccc(Cl)cn4)CC3)n2)cc1", "Cc1noc(CSc2nnc(Cc3ccc(Cl)cc3)s2)n1", "Cc1ccc(C[NH+]2CC[C@@H]3CC[NH+](Cc4ccc(F)cc4)C[C@@H]3C2)cn1", "Cc1ccc(N2CC[NH+](Cc3nnc(-c4ccc(Cl)cc4)s3)CC2)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc2c(c1)CCCC2", "Cc1ccc(C(=O)N2CCN(c3nnc(C4CCCCC4)s3)CC2)c(C)c1", "O=C(Nc1ccc(Cl)nn1)Nc1nnc(-c2ccccn2)s1", "Clc1ccc(-c2nc(C[NH+]3CCN(C4CCCCC4)CC3)no2)cc1Cl", "O=C(Nc1cnn(-c2ccc(Cl)cc2)c1)c1ccc([N+](=O)[O-])nc1", "Clc1ccc(C[NH+]2CCN(c3nnc(-c4ccccc4)s3)CC2)cc1Cl", "Cc1nnc(SCc2nnc(-c3nnc(C(C)C)s3)s2)s1", "Clc1ccc(-c2nnc(SC3CCN(c4ccc(Cl)cc4)CC3)s2)cc1", "O=C(NCc1nnc(C2CC2)s1)c1ccc(F)c(Cl)c1", "c1ccc(-c2nnc(CSc3nnc(C4CCCC4)s3)s2)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc([N+](=O)[O-])cc1", "Cc1nnc(-c2ccc(C(=O)NCc3cncnc3)cc2)s1", "CC(C)c1nnc(N(C)Cc2ccccc2)o1", "C[C@@H]1Cc2cc(C(=O)N3CC[NH+](Cc4ccccc4)CC3)ccc2O1", "CC[C@@H](F)C(=O)NC1CC[NH+](Cc2ccc(OC)cc2)CC1", "O=C(Cc1nc(-c2ccc(Cl)cc2)cs1)N[C@@H]1CC12CCCC2", "O=C(NCc1ccnc(Cl)n1)c1ccc(-c2nn[n-]n2)nc1", "CC(C)(C)c1nnc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)s1", "O=CNCCC(=O)NC1CCCCC1", "C[C@H]1CN(Cc2ccc(Cl)cc2)CC[NH+]1Cc1ccc(Cl)c(Cl)c1", "CC(C)Nc1ccc(C(=O)Nc2nc3cccnc3s2)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc2c(c1)OCCO2", "Cc1nnc(N2CCC[C@H](C(=O)Nc3ccc4nc(C)sc4c3)C2)s1", "C[NH+]1CCC(C[NH+]2CCN(c3nnc(-c4ccc(Cl)cc4)s3)CC2)CC1", "Cc1nc2ccc(NC(=O)c3nnc(-c4ccc(Cl)cc4)s3)cc2s1", "Clc1ccc(-c2nnc(CN3CCN(c4ccc(Cl)cc4)CC3)s2)cc1", "Sc1nnc(-c2ccc(Cl)c(Cl)c2)s1", "Cc1nnc(C[NH+]2CCC(NC(=O)c3ccnn3C)CC2)s1", "Cc1nnc(NC(=O)c2ccc(Nc3ncccn3)nc2)s1", "Cc1noc(-c2ccc(N3CC[NH+](Cc4ccc(Cl)cn4)CC3)cc2)n1", "O=C([O-])CSc1ccc(NC(=O)c2cccc(Cl)c2)cc1", "Cc1ncc(C(=O)NCc2nnc(-c3ccccc3)s2)cn1", "Cc1nc(C(=O)N[C@H]2CCC[NH+](CC3CCCCC3)C2)cs1", "O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)s1)c1ccc(Cl)cc1", "c1cc2ccc1NCc1nnc-2o1", "Nc1ccc(CC2CCCCC2)cc1", "Cc1ccc(N2CC[NH+](Cc3nc(-c4ccc(Cl)cc4)ns3)CC2)nc1", "Cc1ccc(-c2nsc(C3CC[NH+](Cc4ccc(C)nn4)CC3)n2)cc1", "CC1CCN(c2nnc(-c3ccccn3)n2Cc2ccc(Cl)cc2)CC1", "Cc1cc(CSc2nc(C)nc(-c3ccc(Cl)cc3)n2)nc(C)n1", "c1ccc(-c2nnc(CSc3nnc(-c4ccco4)s3)s2)cc1"], "t_gen": 44.649, "t_surrogate": 0.0, "t_oracle": 44.649, "t_ddpp": 5.348, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2000, "cumulative_ddpp_steps": 4000, "wall_sec": 3736.876, "elapsed_sec": 49.997}
{"epoch": 80, "f_star": 0.48854324221611023, "n_oracle_calls": 10044, "epoch_fa_scores": [-0.9791133403778076, -0.6901668310165405, -0.8286188244819641, -0.9416732788085938, -0.7597302198410034, -0.8175281286239624, -0.850210964679718, -1.2524348497390747, -0.5871948003768921, -0.6794508099555969, -0.9354743957519531, -0.8435661792755127, -0.8336178064346313, -0.6238066554069519, -1.3964470624923706, -0.645699143409729, -0.7564653158187866, -0.6893635392189026, -0.7730263471603394, -0.725566565990448, -1.142458438873291, -1.0310280323028564, -0.552199125289917, -0.8604577779769897, -1.0838390588760376, -1.030680775642395, -0.923794686794281, -0.9981882572174072, -0.8983345031738281, -0.46679678559303284, -1.1503686904907227, -0.7282577753067017, -0.7210245132446289, -1.8523132801055908, -0.8730498552322388, -0.8220968246459961, -0.68291175365448, -0.8429684042930603, -0.5490492582321167, -0.6004613041877747, -0.714156985282898, -1.0116803646087646, -0.8495410680770874, -0.40240201354026794, -0.9189368486404419, -1.2882611751556396, -1.0390207767486572, -0.9376862645149231, -1.0389091968536377, -0.6087384819984436, -0.8477427363395691, -0.3635595440864563, -1.0358424186706543, -1.2573803663253784, -1.1146986484527588, -1.051171898841858, -1.1951804161071777, -0.6027534008026123, -1.2162491083145142, -0.8179838061332703, -0.5497512221336365, -0.9091659784317017, -1.4279385805130005, -1.49815833568573, -0.7041888236999512, -1.1368392705917358, -1.0752270221710205, -0.5595397353172302, -0.9630027413368225, -1.2841706275939941, -0.8645001649856567, -0.8279873728752136, -0.9921290278434753, -0.757827639579773, -0.6845504641532898, -0.8385803699493408, -0.7244213819503784, -0.5797924399375916, -0.887570321559906, -0.8071120977401733, -0.5787478685379028, -0.7447218298912048, -0.9226754307746887, -0.6115549206733704, -0.7652043700218201, -0.9039938449859619, -0.5278484225273132, -0.7010250091552734, -0.847179114818573, -0.664385199546814, -0.49838700890541077, -0.7410768866539001, -0.8004865050315857, -0.682905375957489, -0.5568295121192932, -0.8492574095726013, -1.0020694732666016, -0.9896479249000549, -0.6576381921768188, -0.9788428544998169, -1.1448808908462524, -0.7419481873512268, -0.4589215815067291, -0.8223925232887268, -0.7868964672088623, -0.5877286791801453, -0.8495866656303406, -0.828059732913971, -0.9871190786361694, -0.8719124794006348, -1.3169922828674316, -0.7586349844932556, -0.7452289462089539, -0.45037660002708435, -0.7403290271759033, -0.9180014133453369, -0.5824821591377258, -0.5297390222549438, -1.6772913932800293, -1.2746206521987915, -0.758111298084259, -0.8502440452575684, -0.6722787022590637, -1.5182394981384277], "epoch_fa_smiles": ["O=C(Cc1ncc(Cl)cn1)N1CCC[C@H](Cc2ccccc2)C1", "Cc1nnc(NC(=O)c2ccc(Cl)cn2)n1C1CCCC1", "O=C(NCc1ncccc1Cl)Nc1nnc(Cl)s1", "CSc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "NC1(Cc2nncs2)CCN(C(=O)c2ccc(Cl)nc2)C1", "Nc1nc(SCc2ccccc2)nc(-c2ccc(Cl)cc2)n1", "c1ccc(-c2nnc(C[NH+]3CCO[C@@H](c4ccccn4)C3)o2)cc1", "CCn1nc(C(=O)Nc2nc3ccccc3s2)c2ccccc21", "Cc1cccc2c(Cc3noc(CC4CCCC4)n3)nsc12", "O=C(c1ccc2n[nH]cc2c1)N1CC[C@@H](C[NH+]2CCSCC2)C1", "O=C([C@H]1CCCCO1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(Nc1nc2ccccc2s1)N1CCC[C@@H]1c1ccccn1", "CCc1ccc(-c2nnc(-c3ccc(-c4nn[n-]n4)cc3)o2)nn1", "CC(C)C[C@@H](C(=O)NC[C@H]1CCCO1)c1ccc(Cl)cc1", "CC(C)c1nnc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)s1", "COc1ccc(-n2c(N)nnc2Sc2ccc(Cl)cc2)cc1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ns1", "Clc1cnc(NCc2ccc(-c3ccccc3)cc2)nc1Cl", "O=C(NCc1ccc2c(c1)CCO2)c1ccc(Cl)nc1Cl", "O=C(C1CCCCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1", "CC[NH+]1CCC(C(=O)N2CC[NH+](C3CC[NH+](C)CC3)CC2)CC1", "CC(C)C[C@@H]1CSCCN1C(=O)c1ccc(-c2nn[n-]n2)nc1", "c1ccc(CSc2ccc(-c3nnc4ccccc4n3)cc2)cc1", "SCc1c(Cl)cc(Cl)cc1Cl", "c1ccc(-c2ccc(Cc3nnc(-c4ccccc4)s3)cc2)cc1", "O=C(Nc1ccc(F)cc1)c1ccc(-c2ccc(Cl)cc2)nc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)nc1", "COc1ccc(C(=O)N2CCN(c3nnc(C)s3)CC2)cc1Cl", "Cc1cccnc1CC(=O)N1CCN(Cc2cccnc2)CC1", "Cc1sc(-c2ccccc2)nc1Cc1nc(-c2ccccn2)no1", "CCc1nc(C(=O)N2CCN(c3ncccn3)CC2)ccc1O", "CC[NH+]1CCN(C(N)=O)CC1", "CC1(C)Cc2cnc(NC(=O)c3ccc4c(c3)OCO4)cc21", "O=C(Cc1ccc2c(c1)CCC2)Nc1ccc2c(c1)SCCCC2", "O=C(c1ccc(Cl)cc1Cl)N1CCC[C@H](CC2CCCCC2)C1", "O=C(c1ccc(Cl)cc1F)N1CC[NH+](CC2CCCCC2)CC1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(-c2ccc(C[NH2+][C@@H]3CCCCc4ccccc43)cc2)s1", "Clc1ccc(C[NH+]2CCC(Nc3ncc(Cl)nn3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "Clc1ccc(Cl)c(Nc2ncc(CN3CCOCC3)cn2)c1", "Cc1nc(C(=O)N2CCCC2)cnc1Cc1ccc(Cl)cc1Cl", "Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "CC[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)n1cnnn1", "C[C@@H]1C[NH+](Cc2nnc(Cc3ccccc3)s2)CC[S+]1[O-]", "c1ccc(-c2nnc(C3CCN(Cc4ccncc4)CC3)s2)cc1", "Cc1cc(F)ccc1C(=O)N1CC[NH+](C[C@@H]2CCCCO2)CC1", "O=C([C@H]1CCCC[C@@H]1O)N1CCN(c2nc(C3CC3)ns2)CC1", "Cc1ncncc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "Clc1ccc(-c2nnc(-c3ccc(-c4nc5ccccc5s4)cc3)o2)cc1", "NC(=O)c1ccc(NC(=O)N2CCc3cnccc3C2)cc1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Cl)c2)cn1", "C[NH+]1CC[C@H](C(=O)N2CC[C@H](Cc3ccc(Cl)cc3)C2)C1", "C[NH+]1CCC(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)CC1", "Fc1cc(CN2CC[NH+](Cc3ccccc3)CC2)ccc1Cl", "O=C(Nc1nc2ccccc2s1)c1nnc(-c2cccnc2)s1", "CCc1ccc(-c2nnc(C[NH+]3C[C@@H](C)O[C@@H](C)C3)o2)cc1", "c1cnc(Sc2ccc(-c3nnc(-c4ccnnc4)o3)cc2)nc1", "Cn1nccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "c1ccc(-c2nsc(CN3CCN(c4ccccn4)CC3)n2)cc1", "COc1ccc(C(=O)N2CCOC3(CCCCC3)C2)cc1OC", "COC(=O)c1ccc(C[NH+]2CC[C@]3(CC[C@@H](N)C3)C2)cc1", "Cc1ncc(C)c(C(=O)N[C@@H]2CCCC[C@@H]2c2cccnc2)n1", "O=C(c1ccc(Cl)nc1)N1CCN(CCc2ccccc2)CC1", "N#CC[C@H]1CCCN(C(=O)Nc2ccc3c(c2)CCCC3)C1", "O=C(NCc1ncc(Cl)cc1Cl)c1ccc2c(c1)CCC2", "C[NH+]1CCC[C@H](NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "CC(=O)N1CCC[C@H](NC(=O)Cc2ccc(Cl)cc2)C1", "O=C(c1nsc2ccccc12)N1CC[C@H](C[NH+]2CCCCC2)C1", "O=C([C@H]1CCSC1)N1CC[NH+](Cc2ccc3ncsc3c2)CC1", "Cc1ncc(CNC(=O)c2ccc3c(c2)CCCC3)cn1", "O=C(Cc1ccc2c(c1)CCC2)N1CCC[C@H]1c1ccc(Cl)cc1", "Cc1ccc(NC(=O)c2cnc(-c3ccccc3)c(C)n2)nn1", "c1ccc(-c2nsc(C[NH+]3CCN(c4ncccn4)CC3)n2)cc1", "O=C(c1nc2c(s1)CCCC2)N1CCC(C[NH+]2CCCC2)CC1", "O=C(c1cc(Cl)cc(Cl)c1F)N1CC[NH+](CC2CC2)CC1", "O=C(c1ccc(F)c(Cl)c1)N1CC[C@H](C[NH+]2CCCC2)C1", "Cc1nnsc1C(=O)N1CCCC[C@H]1C[NH+]1CC(C)(C)C1", "Clc1cc(Cl)c(CNc2cnn(-c3ccccc3)n2)cc1Cl", "Cc1ccccc1Cc1noc(-c2nnc(-c3ccccc3)s2)n1", "c1cncc(-c2ccc(Cc3nnc(-c4cnccn4)o3)cn2)c1", "C[C@H](c1ccc(-c2nn[n-]n2)cc1)c1nc(-c2cccnc2)ns1", "CCC[C@@H](C)C(=O)N1CCCC[C@@H]1CSc1nnc(C)s1", "OC(CNC[C@H]1CCCCS1)=Nc1cccc(-c2nn[n-]n2)n1", "O=c1ccc(-c2nc3n(n2)CCCC3)nn1Cc1ccc(Cl)cc1", "Cc1nsc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "Cc1nnc(-c2ccc(NC(=O)c3nnc(C)s3)cc2)o1", "Cc1c(C(=O)NC2CC(c3ccc(Cl)cc3)C2)nnn1C", "Cc1nn(C)cc1S(=O)(=O)Nc1nc(-c2ccc(Cl)cc2)ns1", "CCc1nnc(-c2ccc(C[NH+]3CCc4nccnc4C3)cc2)o1", "O=C(CSc1ccc(Cl)cc1)Nc1nnc2n1CCCC2", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "Clc1ccc(-c2nc3ccccc3s2)nc1SCc1ccccc1", "O=C(Nc1nnc(-c2ccccc2)s1)[C@H]1C[C@H]2CCCC[NH+]2C1", "CC[NH+]1CCC(C(=O)N2CC[NH+]([C@H]3CCC[C@@H](C)C3)CC2)CC1", "CCN1CCC(C(=O)N2CC[NH+](C3CC[NH+](C)CC3)CC2)CC1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "Cn1ncc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)nn1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCC2", "Cc1nnc(NC(=O)c2nsc(-c3ccc(Cl)cc3)n2)s1", "Sc1nnc(Cc2ccccc2)c(Cc2ccc(Cl)cc2)n1", "Clc1ccc(C[NH+]2CCN(c3nnc(C4CC4)s3)CC2)cc1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "O=C(Nc1nc2ccccc2s1)c1cnn(-c2cccnc2)c1", "c1ccc(-c2nnc(CN3CCN(c4ncccn4)CC3)s2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nc3)CC2)nc1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccn3)CC2)c(C)n1", "Clc1ccc(-c2nc3ccccc3s2)cc1", "C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(Cl)cc1", "C[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CCN1c1ccc(Cl)cc1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)nc2)s1", "Cc1nc(-c2ccc(NC(=O)c3ccc(Br)s3)cc2)n[nH]1", "Cc1nc(CC(=O)Nc2ccc(-c3ncn[nH]3)cc2)ns1", "Cn1c(SCc2ccccc2)nnc1-c1ccc(Cl)c(Cl)c1", "c1ccc(-c2nnc(N3CCC([NH2+][C@H]4CCc5ccccc54)CC3)s2)cc1", "NCc1nc(-c2ccccc2)ns1", "O=C1CSC([CH-]c2ccc(Cl)cc2)N1Cc1ccccc1", "Cc1ncc(C)c(C(=O)N2CCCC[C@H]2C[NH+]2CCCCC2)n1", "Cc1ncncc1C(=O)N1CC[NH+](Cc2ccccc2F)CC1", "O=C(c1ccc(Cl)nc1Cl)N1CC[NH+](C[C@@H]2CCCCO2)CC1", "Cc1cccnc1CNCc1cc(C2CCC2)on1"], "t_gen": 44.086, "t_surrogate": 0.0, "t_oracle": 44.086, "t_ddpp": 4.716, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2025, "cumulative_ddpp_steps": 4050, "wall_sec": 3785.679, "elapsed_sec": 48.802}
{"epoch": 81, "f_star": 0.48854324221611023, "n_oracle_calls": 10168, "epoch_fa_scores": [-0.2974373996257782, -1.1851470470428467, -0.5957170128822327, -0.7699978351593018, -0.22596201300621033, -0.892581045627594, -1.6485602855682373, -0.5352556109428406, -1.0766311883926392, -0.5146902203559875, -0.6625456213951111, -0.9759726524353027, -0.6873655915260315, -0.9840189814567566, -1.0296920537948608, -0.9104120135307312, -0.9757506847381592, -1.8166073560714722, -0.7288007140159607, -0.7246860861778259, -0.5164411067962646, -1.026441216468811, -0.3389637768268585, -0.6858059167861938, -1.0111336708068848, -0.9608523845672607, -0.6793162226676941, -0.516409695148468, -0.6941543221473694, -1.0851447582244873, -5.0, -0.7814953923225403, -1.143988847732544, -0.6775939464569092, -0.6331206560134888, -1.4684340953826904, -0.7302144765853882, -0.9298415780067444, -0.7813801765441895, -1.145050048828125, -0.5872375965118408, -0.9563450217247009, -1.7251653671264648, -0.7152276039123535, -0.9066213369369507, -1.259480357170105, -0.5405330657958984, -1.799587368965149, -0.37944138050079346, -0.6385133862495422, -1.3929893970489502, -0.2821059226989746, -0.4655180871486664, -0.5890895128250122, -0.6262531280517578, -0.44722267985343933, -0.48745638132095337, -0.8366308212280273, -0.4704708755016327, -0.9185095429420471, -0.619296133518219, -0.8309640288352966, -0.5971528887748718, -1.117345929145813, -1.0305527448654175, -0.37118348479270935, -0.5314532518386841, -0.901955783367157, -0.6166883707046509, -0.7079797387123108, -1.1725549697875977, -0.601889967918396, -1.0118458271026611, -1.1271467208862305, -0.678801953792572, -1.0680605173110962, -0.748314380645752, -0.25329336524009705, -0.6769735217094421, -0.4217677712440491, -1.2000266313552856, -0.6964624524116516, -0.7277562022209167, -0.3755921423435211, -0.8587069511413574, -0.6525048613548279, -1.8726040124893188, -0.4999433159828186, -0.4809810221195221, -0.9186680316925049, -0.8012279868125916, -0.47291237115859985, -0.6905374526977539, -1.0114299058914185, -0.6504781246185303, -0.610722541809082, -0.5671151280403137, -0.5884224772453308, -0.7006292343139648, -0.5496971607208252, -0.8464574813842773, -1.0257647037506104, -0.8563342094421387, -0.5911628007888794, -0.6737090945243835, -0.6333579421043396, -0.3928782343864441, -0.7160808444023132, -1.5477380752563477, -0.44825562834739685, -0.3695688247680664, -0.5874413251876831, -0.8020236492156982, -1.0600361824035645, -1.1297348737716675, -0.8512017130851746, -0.8509706258773804, -1.1852006912231445, -0.7815992832183838, -1.002099633216858, -0.514705240726471, -0.4687400758266449, -0.6040819883346558, -0.6441755294799805], "epoch_fa_smiles": ["Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2c2nn[n-]n2)nc(C)c1C", "CCC[C@@H](C(=O)N[C@H]1CC[NH+](Cc2ccccc2)C1)C(F)(F)F", "Clc1ccc(Cc2nnc(-c3ccc(N4CCCCC4)cc3)o2)c(Cl)c1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)Nc1nccnc1Cl", "O=C(Sc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)c(Cl)c1", "Cc1nnc(-c2ccc(NC(=O)CC3CCCCC3)cc2)n1C", "O=C(c1ccc(Cl)cc1)N1CCCCC1", "Fc1ccc(Cl)cc1-c1nnc(N2CC[NH+](Cc3ccccc3)CC2)s1", "COc1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccc2nsnc2c1", "O=C(c1ccc2ncsc2c1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1ccc(C[NH+]2CCC([NH+]3CCC(c4ccccn4)CC3)CC2)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)CCCCC2", "CC(C)[NH+]1CC[C@@H]([NH2+]Cc2nsc(-c3ccccc3)n2)C1", "CC(C)(C)c1cnc(CNC(=O)[C@H]2CCCSC2)nc1", "[O-][S+]1CC[NH+](Cc2ccc(C[NH+]3CCSCC3)cc2)c2ccccc21", "O=C(N[C@H]1CC12CCCCC2)c1cnn(-c2ccc(Cl)cc2)c1", "CN1CCNc2ccccc21", "CC1(C)C[C@@H](NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)CC[NH2+]1", "Cc1nnc(C[NH+]2CCC3(CCN(C(=O)C4CCCCC4)CC3)C2)s1", "Cc1cnc(C(=O)N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)s1", "Cn1ncnc1-c1ccc(NC(=O)Nc2ncccn2)cc1", "Cc1nnc(C(=O)N2CCN(c3nc(C(C)(C)C)cs3)CC2)s1", "Cc1ccc(NC(=O)c2cc(C)n(-c3ccc(Cl)cc3)n2)nn1", "c1nnc(C[C@H]2C[NH+]2Cc2ccc(-c3nn[n-]n3)cc2)s1", "Cc1csc(C(=O)Nc2ccc(N3CC(C)O[C@H](C)C3)cc2)n1", "Cn1nnnc1N1CC[NH+](Cc2ccc(-c3ccc(Cl)cc3)cc2)CC1", "Fc1ccc(Nc2ccc(-c3nnc(C(F)(F)F)o3)cc2)c(Cl)c1", "Clc1cccc(N2CC[NH+](Cc3ccc(N4CCSCC4)nn3)CC2)c1", "Cc1ccc2[nH+]c(C(=O)NC3CCN(c4ccccc4)CC3)cn2c1", "C1C[C@@H]2C[C@]3(C1)CC[NH+]2C3", "Cn1ncc2ccc(C(=O)Nc3ccc(N4CCOCC4)cc3)nc21", "Cc1nnc(NC(=O)Nc2ccc(C(=O)[O-])nc2)s1", "Cc1nnc(NC(=O)Nc2cc(C(C)C)ccc2Cl)s1", "O=C(N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1cc2ncccc2[nH]1", "O=C(Nc1ccc(N2CCOC3(CCCC3)C2)cc1)C1CC[NH2+]CC1", "Cc1ccc(NC(=O)Cc2nnc(C)s2)c(C(C)(C)C)c1", "CC(C)[C@@H]1CCCCN1C(=O)Nc1ccc2c(c1)CC(=O)N2", "O=C([C@@H]1CCCc2cc(Cl)ccc21)N1CC[C@H](OCC2CC2)C1", "NS(=O)(=O)c1ccc(C(=O)NCc2ccc(Cl)cn2)cc1", "Clc1ccc(C[NH+]2CCN(c3cnc(-c4ccccn4)nn3)CC2)cc1", "O=C(NCc1cnc(Cl)c(C2CC2)n1)c1cccnc1", "Fc1ccc(C[NH+]2CCSCC2)cc1", "Cc1cc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)nc(C)n1", "O=C(Cc1nc2ccccc2s1)N[C@@H]1CCCN(c2ccccc2)C1", "O=C(Nc1ccncn1)c1ccc(Cc2ccncc2)nn1", "O=C1[C@@H](c2nc(Cc3ccccc3)ns2)CCN1c1ccccc1Cl", "O=C1SCCN1c1ccccc1", "Clc1ccc(-c2nnc(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)s2)cc1", "CCc1ccc(-c2nsc(CSc3nc(C)ns3)n2)cc1", "COc1ccc(C(=O)C(=O)Nc2cccc(OC)n2)cc1", "Cc1nc(C)c(-c2cccc(NCc3ccc(Cl)cc3)n2)nc1C", "O=C(c1ccc(Cl)s1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(Cl)cn2)CC1", "COc1ccc(-n2ncc(C(=O)N3CCc4ccc(C)cc43)n2)cc1", "O=C(c1ccc(C(F)(F)F)cc1)N1CCC(c2ncccc2Cl)CC1", "O=C(c1ncccc1[O-])N1CCN(c2ccnc(C3CCCCC3)n2)CC1", "O=C(c1ccc(-c2ccncc2)cc1)N1CCC(CC(F)(F)F)CC1", "Cc1cc(NC(=O)c2ccc(Cl)nn2)n(-c2ccc(Cl)cc2)n1", "Cc1ccc(C[C@H]2CCN(C(=O)c3ccc(Cl)cc3)[C@@H]2C)cc1", "NC(=O)c1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cn1", "CC(C)(C)C(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)nc2)C1", "Cc1nnc(-c2ccc(C(=O)N3CCC(c4nn[n-]n4)CC3)cc2)o1", "Cc1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)CC2)nc1", "c1cc(-c2nn[n-]n2)ccc1C[NH2+][C@@H]1CC[NH+](C2CC2)C1", "Cc1nnc(N2CCN(C(=O)c3ccc(-c4nn[n-]n4)cc3)CC2)s1", "O=C(c1nnc(-c2cccs2)s1)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(C(=O)Nc2cn(C)nc2-c2ccc(Cl)cc2)cc1", "CC(C)C(=O)N1CCN(c2ncc(Cc3ccc(Cl)cc3)cn2)CC1", "Clc1ccc(C[NH+]2CCN(c3ccc(-c4ncccn4)cn3)CC2)cc1", "O=C(NCC1C[NH+](C2CCCC2)C1)c1ccc(Cl)cn1", "O=C(c1ccc(Cl)cc1)N1CCC(Cc2nc3ccccc3s2)CC1", "[NH3+]Cc1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1", "NS(=O)(=O)c1ccc(SCc2nnc(-c3cccs3)o2)cc1", "Clc1cnc(N2CCN(Cc3ccc(-c4ccccc4)nn3)CC2)cn1", "N#CCn1nnc(-c2ccc(SCc3ccccc3)cc2)n1", "CC(=O)c1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "O=C(c1cc(Cl)ccc1F)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "Cc1ccc(C(=O)Nc2cn(C)nc2-c2ccc(Cl)cc2)nn1", "Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)c(Cl)c3)s2)cc1", "COc1ccc(NC(=O)c2nc3ccccc3s2)cc1", "C[C@@H]1CN(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)C[C@H](C)O1", "O=C(c1ccc(-c2ccccn2)nc1)N1CCN(CC(F)(F)F)CC1", "O=C(c1nnc(-c2ccc(Cl)cc2)s1)N1CCN(c2nccs2)CC1", "Cc1nc2ccccc2n1-c1ccc(NC(=O)c2ccccc2)cc1", "O=C(c1ccc(Cl)cc1)N1CCC[C@H]1c1nnc(-c2ccccc2)s1", "SCc1ccc(Cl)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCc2ccc(Cl)cc2C1", "Cn1cc(C(=O)N2CCC(c3nnns3)CC2)c(-c2ccccc2)n1", "CC(=O)N1CCN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)nn1", "O=C(c1cccs1)N1CCN(c2nnc(-c3ccc(Cl)cc3)s2)CC1", "O=C1[C@H](Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)c(Cl)c1", "OC(CN1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1", "Fc1ccc(N2CC[NH+](Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1", "CC(C)c1nnc(SCc2nnc(-c3ccccc3)s2)s1", "O=C(Nc1ccc2c(n1)CCCCC2)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1cnn(-c2ccc(Cl)cc2)c1)c1ccc(Cl)c(Cl)c1", "Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)nc1", "Cc1nc(C(=O)Nc2ccc(-c3cn4ccccc4n3)cc2)n(C)n1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)nc1)C(=O)N1CCSCC1", "Clc1ccc(CNCc2nnc(C3CCCCC3)s2)cc1", "C[C@H]1CN(C(=O)[O-])CC[C@H]1NC(=O)c1ccc2c(c1)CCC2", "C[NH+]1CCC[C@H](C(=O)N2CCN(CCc3ccc(Cl)cc3Cl)CC2)C1", "Cc1nc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)sc1C", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2c(Cl)cccc2n1", "c1cc(-c2nn[n-]n2)ccc1CSc1nc(C2CC2)ns1", "O=C(NCc1ccc(Cl)cc1)N[C@H]1CC12CCCCC2", "O=C(N[C@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1)c1ccc(Cl)cc1", "O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cl)c(Br)c1", "Cc1nc(C(=O)Nc2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1", "CCCCC(=O)N1CC[NH+](Cc2noc(-c3ccc(Cl)cc3)n2)CC1", "[NH3+]CCC(=O)N1CC[NH+](Cc2ccc(-c3ccc(Cl)cc3)cc2)CC1", "NS(=O)(=O)c1ccc(C(=O)NCc2ccc(Cl)cc2)cn1", "Cc1nccnc1C(=O)NCc1ccc(-c2nn[n-]n2)cc1", "CCc1ccc(C(=O)Nc2nnc(-c3ccccn3)s2)cn1", "O=C(NCc1cnns1)N1CCC[NH+](C2CCCCC2)CC1", "CC(C)c1ccc(NC(=O)Nc2ccc(Cl)nn2)nn1", "COc1ccc(S(=O)(=O)Nc2ccc(C(C)C)cc2)cc1Cl", "O=C(c1ccc(-c2ccncc2)nc1)N1CCN(c2ncccc2Cl)CC1", "O=C(c1ccc(Cl)s1)N1CCN(c2ccc(-c3nn[n-]n3)cc2)CC1", "O=C(c1ccc(N2CCCCC2)cc1)N1CCN(c2ncccc2Cl)CC1", "Cc1nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)sc1C"], "t_gen": 46.703, "t_surrogate": 0.0, "t_oracle": 46.703, "t_ddpp": 4.897, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2050, "cumulative_ddpp_steps": 4100, "wall_sec": 3837.281, "elapsed_sec": 51.6}
{"epoch": 82, "f_star": 0.48854324221611023, "n_oracle_calls": 10292, "epoch_fa_scores": [-0.8103189468383789, -0.7283825874328613, -0.6898480653762817, -1.7379724979400635, -0.7734947800636292, -0.8620352149009705, -0.8303412199020386, -0.9847763776779175, -0.5663816332817078, -1.1747163534164429, -0.6569575667381287, -0.647610068321228, -0.786479115486145, -0.9966080784797668, -0.25135016441345215, -0.7267784476280212, -1.0538668632507324, -1.1691670417785645, -0.7619155049324036, -0.4013831913471222, -0.9377989172935486, -0.6952504515647888, -0.6410197615623474, -0.995751678943634, -0.610177755355835, -1.849336862564087, -0.3169791102409363, -0.9074381589889526, -0.7946100831031799, -0.5926821827888489, -0.9178867340087891, -0.7331019043922424, -0.9171503186225891, -1.1935005187988281, -0.7456769347190857, -0.9479270577430725, -0.4547540843486786, -1.0453256368637085, -0.34216615557670593, -0.5521896481513977, -0.6050545573234558, -0.7045966982841492, -0.7658774256706238, -0.6709647178649902, -0.7613853812217712, -0.6125062704086304, -0.9665948748588562, -0.8595494627952576, -0.5727620124816895, -0.7220999598503113, -0.9798363447189331, -1.735811471939087, -0.759397029876709, -0.39495566487312317, -0.7111753821372986, -0.8356323838233948, 0.014742789790034294, -0.9108606576919556, -0.35853567719459534, -0.43718278408050537, -1.0983573198318481, -0.8324882984161377, -0.6952359080314636, -1.4030029773712158, -1.163366436958313, -0.6186043620109558, -0.5748646855354309, -0.8913341164588928, -0.6957072615623474, -0.711173415184021, -0.8787393569946289, -0.6211622953414917, -0.7996430397033691, -0.5251261591911316, -0.3184188902378082, -0.8899667263031006, -0.4580409526824951, -1.0866234302520752, -0.7190074324607849, -0.8532658219337463, -0.006427465006709099, -0.8374639749526978, -0.4980447292327881, -0.6579414010047913, -1.0859450101852417, -1.1670243740081787, -0.6373318433761597, -1.2301549911499023, -0.9496008157730103, -0.9794010519981384, -1.2802066802978516, -0.9005253314971924, -0.17016805708408356, -0.803053617477417, -1.0667272806167603, -0.7863470315933228, -0.8226119875907898, -0.550321102142334, -0.8272421360015869, -0.8881224393844604, -0.6758285164833069, -1.0571047067642212, -1.6496690511703491, -0.20985937118530273, -0.26165488362312317, -0.4350570738315582, -0.7905867099761963, -1.122695803642273, -0.41460490226745605, -0.7084629535675049, -0.6860424876213074, -0.844261884689331, -1.097960114479065, -0.9159554839134216, -1.5909483432769775, -1.0140621662139893, -1.3862096071243286, -0.57582026720047, -0.647695004940033, -0.7318795919418335, -0.894331157207489, -0.9892909526824951, -1.0522397756576538, -0.6119276881217957], "epoch_fa_smiles": ["c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCN(C2CCSCC2)CC1", "CCc1nc(C)n(C[C@@H]2CCCN(C(=O)C(C)(C)C)C2)n1", "CC(C)Sc1ccc(-c2nnc(-c3ccc(Cl)cc3)s2)cc1", "CNC(=O)CCCc1ccc(Cl)cc1", "Cc1ccc(NC(=O)N2CCC(c3ncccc3C)CC2)nn1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)nc1", "Cc1nc(C)c(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)s1", "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "CC(C)C1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "Nc1ccc(CC(=O)Nc2nccnc2C(=O)[O-])cc1", "Cc1nc2ccc(C(=O)Nc3nnc(C(C)C)s3)cc2o1", "O=C1CCN(C(=O)Cc2ccc(-c3nn[n-]n3)cc2)c2ccccc21", "Cn1nncc1C(=O)NC1(C)CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(C[NH+]2CCC(C(=O)N3CCCC[C@H]3C)CC2)cn1", "Cc1nc2ncc(C(=O)Nc3nc(C(C)C)ns3)cc2s1", "Cc1ccc2nc(NC(=O)c3cnn(C(C)C)c3)sc2c1", "Cc1csc(N2CCN(C(=O)C[C@H]3CCS(=O)(=O)C3)CC2)n1", "O=C(Cn1ncc2ccccc21)NCc1ccc(Cl)cc1", "CSc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "Cc1nccnc1C(=O)Nc1nnc(-c2cccc(Cl)c2)n1C", "O=C(c1nc2ccccc2cc1Cl)N1CCCCC1", "CC(C)(C)c1cnc(NC(=O)c2ccc3cnnn3c2)s1", "Cc1nccnc1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1", "COc1ccc(NC(=O)c2nc3ccccc3c(=O)[nH]2)cc1", "CC(C)c1nnc(N2CCN(S(=O)(=O)C3=CCC=C(Cl)C=C3)CC2)s1", "CC(C)n1ccnc1S", "O=C(NCc1nc2n(n1)CCCC2)c1ncc(Cl)cc1Cl", "O=C([C@@H]1CCN2CCC[C@@H]2C1)N1CC[NH+](Cc2cncs2)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)C1CCCCC1", "O=C(NCc1n[nH]c2ccc(Cl)cc12)c1ccc(Cl)cn1", "Cc1ccc(C(=O)Nc2ccc(-c3ncccn3)cc2)c(C)n1", "Cc1ccc(-c2cnc(NC(=O)c3ccc(Cl)cc3)nn2)cc1", "CC(C)(C)c1ccc(Cc2nc(-c3ccnnc3)no2)cn1", "CC(=O)Nc1nnc(-c2ccccc2)nc1C", "Cc1cc(C)nc(NC2CCN(C(=O)C3CCCCC3)CC2)n1", "CC(=O)N1CCN(C(=O)c2cnc(-c3ccccc3)s2)CC1", "CC(C)c1nsc(C[NH+]2CCN(c3ncc(Cl)cn3)CC2)n1", "CC1CC[NH+](Cc2nnc(-c3ccc(C(C)C)cc3)o2)CC1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(C(F)(F)F)cn1", "CC(C)c1nsc(C[NH+]2CCN(c3ccc(Cl)cn3)CC2)n1", "FC(F)(F)c1nnc(C[NH+]2CCN(c3ncccn3)CC2)s1", "FC(F)(F)c1ccc(N[C@H]2CCC[C@H](c3nn[n-]n3)C2)nc1", "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)nn1", "Cc1ccc(C(=O)Nc2ccc(-c3nnc(C)n3C)cc2)nn1", "CC(C)c1nnc(-c2ccc(Sc3ccc(Cl)nc3)cc2)o1", "CC(C)c1ccc(-c2nnc(Sc3ccc(Cl)cc3)s2)cc1", "O=C(C[NH+]1CC[C@@H]2CCCC[C@@H]21)NCc1ccc(Cl)nc1", "Cc1ccc(CC(=O)Nc2nnc(-c3nn[n-]n3)s2)cc1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(C(F)(F)F)cc1", "Cc1nnc(Cc2cccc(C(=O)N3CC[C@H](C)C3)n2)s1", "C[C@H]1CCC[NH+](CC2CN(C(=O)c3ccc(Cl)cn3)C2)C1", "O=CNCc1ccc(Cl)cc1Cl", "O=C(Cc1ccc(C(F)(F)F)cn1)Nc1ncc(Cl)cn1", "CC(C)C[C@H](C)C(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1", "O=C([O-])c1ccc(NC(=O)c2cnc(Cl)c(Cl)n2)cc1", "O=C(Cc1ccc(Cl)cc1Cl)N[C@@H]1C[C@H]1C1CCCCC1", "Cc1nc(-c2nnc3c(n2)CCCC3)c(-c2ccc(C(C)C)cc2)[nH]1", "CC(C)c1ccc(-c2nnc(C[NH+]3C[C@@H](C)C[C@@H]3C)o2)cc1", "Cc1nc(NCc2nc3ccccc3n2C)ncc1C(C)C", "Cc1c(Cl)cc(Br)cc1NC(=O)c1ccc(C(C)C)nc1", "[NH3+]CC(=O)N1CCC[C@H](Cc2ccc(C(F)(F)F)cc2)C1", "O=C(Cc1ccc(C(F)(F)F)cc1)Nc1nncnc1Cl", "Cc1ccc(C)c([NH+]2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1", "C[C@H]1CCC[C@H](NC(=O)C[NH+]2CCC[C@@H]2C(=O)[O-])CC1", "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1", "O=C(c1ncc(Cl)cc1Cl)N1CCN(Cc2ncccn2)CC1", "Cc1cccnc1N1CCN(C(=O)c2nnc(C(C)C)s2)CC1", "CC(C)c1cnc(NC(=O)CCc2ccc(Cl)cc2)nn1", "CC(C)c1nnc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "CC(C)c1nnc(NC(=O)c2ccc3c(c2)CCCC3)s1", "Cn1cnnc1[C@H]1CCCN(C(=O)N[C@@H]2CCC2(C)C)C1", "Cc1cc(Cl)ccc1N1CCN(C(=O)Nc2nncn2C)CC1", "CC(C)c1nnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)s1", "CC(C)c1ccc(CC(=O)Nc2ncc(Cl)nc2Cl)cc1", "CC(C)c1nnc(Sc2nnc(-c3ccc(Cl)cc3)n2C)s1", "CC(C)(C)c1ccc(-c2nnc(Sc3ccccc3)s2)cc1", "Cc1nnc(NC(=O)N2CCC(c3nnc(C)s3)CC2)s1", "C[C@@H]1CN(C(=O)[C@H]2CCC[NH+](S(=O)(=O)C3CCCC3)C2)C[C@H](C)O1", "CC(C)c1n[nH]c(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)n1", "CC(C)c1ccc(Cc2noc(-c3ccc(Br)cc3)n2)cc1", "CC(C)c1csc(Sc2nnc(-c3ccc(Cl)cc3Cl)s2)n1", "CC(C)[NH+]1CCCN(C(=O)Nc2ccc(Br)c(Cl)c2)CC1", "CC(C)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1Cl", "CC(C)c1nccnc1NC(=O)c1ccc2c(n1)C[NH2+]C2", "CC(C)c1ccc(NC(=O)c2ccc3c(c2)C[NH2+]C3)cc1", "CC(C)OC1CCN(Cc2ccc(Cl)cc2[N+](=O)[O-])CC1", "Cc1cc(Cl)ccc1-c1cccc(C(=O)Nc2ccnn2C)n1", "CCc1nnc2c(n1)CC(C)C2", "COc1cccc(C(=O)Nc2nc3c(s2)CCCCCCC3)c1", "Cc1nn(-c2ccccn2)cc1NC(=O)C1CC2(CC[NH2+]C2)C1", "CC(C)c1ccc(CCC(=O)Nc2ccc(Cl)cc2)cc1", "CC(C)c1ccc(-c2nc(Cc3ccc(Br)cc3)no2)cc1", "CC(C)c1cnc(C(=O)Nc2cc(Cl)cc(Cl)c2Cl)cn1", "Cc1ncc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cn2)s1", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)CCCS2", "O=C(c1ccccn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "CC(C)c1nnc(-c2ccc(C[NH+]3CCC([NH3+])CC3)cc2)s1", "CC(C)c1ccc(-c2nsc(Nc3ccc(Cl)nc3)n2)cc1", "O=C(N[C@H]1CC12CC[NH2+]CC2)c1cncc(C(F)(F)F)n1", "O=C(c1cc(C(F)(F)F)ccc1Cl)N1CCOC2(CCOCC2)C1", "CC(C)n1ccc(C(=O)Nc2n[nH]c3ccc(Cl)cc23)n1", "Cc1cc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cnn1", "CN=C(O)CSc1ncn(C(C)C)n1", "Cc1nnc(-c2ccc(Cl)cc2Cl)c(C(=O)NC(C)C)n1", "CC(C)NC(=O)[C@@H]1CCCN(c2nc(Cl)c(Cl)cc2Cl)C1", "Cc1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1C(C)C", "CC(C)Oc1ncccc1-c1nc(-c2ccc(Br)cn2)no1", "CC(C)c1ccc(CCC(=O)Nc2ccc(Br)cn2)cc1", "CC(C)c1nnc(NC(=O)c2cc3ccc(Cl)cc3s2)s1", "CC(C)c1nnc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)s1", "Cc1nc(C)c(C(=O)Nc2ccc(C(C)C)cc2)c(C)n1", "O=C(Cc1ccc(Cl)cc1)Nc1nnc(-c2cncs2)s1", "CC(C)CC[NH2+]C1CCN(C(=O)c2ccnc(Cl)c2)CC1", "Cc1cc(C(=O)NC[C@H]2CC23CCC3)c2ccccc2n1", "C=CCC(=O)N1CCN(C(=O)C(C)C)CC1", "C[NH+]1CCN(CC(=O)NCCc2ccc(Cl)cc2Cl)CC1", "CC(C)c1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1", "CC(C)c1nsc(C[NH+]2CC[C@H]([NH+]3CCSCC3)[C@@H](C)C2)n1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cc1cccnc1C(=O)NC1CCN(c2ncc(Br)cn2)CC1", "O=C(Nc1cc(Cl)ccc1Cl)c1ccc(C2CCOCC2)cc1", "CS(=O)(=O)c1cccc(C(=O)N2CCN(C3CCSCC3)CC2)c1", "Cc1nnc(NC(=O)Cc2ccc(N3CCCC3)cc2)s1", "O=C(CC1CCCCC1)Nc1nc(N2CCSCC2)nnc1Cl"], "t_gen": 41.949, "t_surrogate": 0.0, "t_oracle": 41.949, "t_ddpp": 5.65, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2075, "cumulative_ddpp_steps": 4150, "wall_sec": 3884.88, "elapsed_sec": 47.599}
{"epoch": 83, "f_star": 0.48854324221611023, "n_oracle_calls": 10416, "epoch_fa_scores": [-0.26646408438682556, -0.6153751611709595, -1.2224644422531128, -2.1280062198638916, -0.8612956404685974, -0.5995091199874878, -0.92300945520401, -0.567406415939331, -2.216959238052368, -1.004103183746338, -0.6719073057174683, -0.42526447772979736, -1.1137545108795166, -0.5232610702514648, -1.2998186349868774, -0.5263707041740417, -1.5249758958816528, -0.4955271780490875, -1.0636574029922485, -1.9356646537780762, -0.6016821265220642, -0.828271210193634, -0.7972094416618347, -0.7015159130096436, -0.4167005121707916, -0.7312132120132446, -0.5020592212677002, -0.9092127680778503, -0.7879663109779358, -0.7125759124755859, -0.5291382670402527, -0.8343185186386108, -1.138122797012329, -1.0255757570266724, -0.5781988501548767, -0.41532039642333984, -0.6003498435020447, -1.2848814725875854, -1.0088566541671753, -0.8918454051017761, -0.9350824356079102, -1.5152697563171387, -1.9260727167129517, -0.9551557302474976, -1.126056432723999, -0.8016502261161804, -1.5046812295913696, -0.639731228351593, -0.5294868350028992, -0.5752101540565491, -0.6923574805259705, -0.6775266528129578, -1.402369499206543, -0.10869188606739044, -1.0330780744552612, -0.9858410954475403, -1.0997804403305054, -1.0843980312347412, -0.810829222202301, -0.9569922685623169, -1.4546395540237427, -0.8257485628128052, -1.2792326211929321, -0.49974673986434937, -0.7075583338737488, -0.6005343794822693, -0.2998400628566742, -0.5713579654693604, -0.5450946688652039, -0.5761649012565613, -0.721587598323822, -0.6177396178245544, -0.910822868347168, -0.6396272778511047, -0.9502657651901245, -1.0824205875396729, -1.1225358247756958, -1.1040607690811157, -0.9419987201690674, -0.9997147917747498, -0.38821232318878174, -1.3381174802780151, -0.8024408221244812, -1.2624577283859253, -0.7172945141792297, -1.0157769918441772, -0.6815943717956543, -0.653473973274231, -1.0946754217147827, -0.46976062655448914, -0.6986250281333923, -1.562654733657837, -0.6754001379013062, -1.2436861991882324, -0.6168098449707031, -0.5943362712860107, -0.7651565074920654, -0.5069953799247742, -0.6309090852737427, -0.5315069556236267, -1.0993672609329224, -0.6690495014190674, -0.9073312282562256, -1.3088271617889404, -1.1696735620498657, -1.871488332748413, -1.7562144994735718, -0.7242170572280884, -0.5641544461250305, -0.5679060816764832, -0.7685136795043945, -0.33297473192214966, -0.692459762096405, -0.8587005734443665, -0.5515836477279663, -0.5275390148162842, -0.25061386823654175, -0.637451171875, -0.4839894771575928, -0.6754818558692932, -0.7204827666282654, -0.7558740377426147, -1.2173609733581543, -1.2718935012817383], "epoch_fa_smiles": ["Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)ccc1Cl", "CC(C)c1ccc(Cc2noc(-c3ccc(Cl)nn3)n2)cc1", "CC(=O)N[C@@H]1CCCN(C(=O)Cc2ccc(I)cc2)C1", "Oc1ccccc1", "C[C@H]1CN(C(=O)Nc2ccccc2Cl)CCN1c1ccccn1", "Clc1cc(NCc2ccc(N3CCSCC3)cc2)nc(Cl)n1", "O=C(CCc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1", "O=C(Nc1ncc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "c1ccccc1", "c1ccc(-c2noc(-c3ccc(CN4CCSCC4)cc3)n2)nc1", "C[C@H]1CCc2nc(NC(=O)Nc3ccccc3Cl)sc2C1", "Clc1ccc(-c2nnc(NCc3ccccc3Cl)s2)cc1Cl", "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccn1", "Cc1ccc(C(=O)Nc2nc(-c3ccccc3Cl)ns2)c(C)c1", "O=C(CC1CCOCC1)N[C@H]1CC[NH+]([C@@H]2C[C@@H]2C2CC2)C1", "Cc1cc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)nc(C)n1", "O=C(N[C@@H]1CC[NH+](C2CCOCC2)C1)C1CC2(CCC2)C1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nn1", "c1ccc(-c2noc(C[NH+]3CCSC[C@@H]3c3ccccc3)n2)cc1", "O=C1O[C@@H]1Cc1ccccc1", "CC(C)(C)c1ccc(C(=O)Nc2ncc(Cl)cc2Cl)cc1", "Cc1nnc(-c2ccc(NC(=O)Cc3nn[n-]n3)cc2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1C[C@H]2CCCC[C@H]2C1", "O=C(C1CCCc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "CC(C)(C)CNC(=O)c1nnc(-c2ccc(Cl)cc2Cl)s1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Cc1nc(NCc2ccc(Cl)cc2Cl)n(-c2cccnc2)n1", "O=C(Cc1ccc(Br)cc1)Nc1nnc(C2CCCC2)s1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "O=C([C@@H]1CCCc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nnc(CC(=O)Nc2nnnn2-c2ccccc2)s1", "O=C(COc1ccccc1)N1CCN(c2ncccc2Cl)CC1", "O=C([O-])c1cccc(C(=O)N2CCN(c3nccs3)CC2)c1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Cc1nc(NCc2nc3ccccc3s2)sc1-c1nn[n-]n1", "O=C(Nc1ccc(Cl)nc1Cl)c1ccc(C2CCCCC2)cc1", "O=C(CCc1cncnc1)Nc1ccc(N2CCSCC2)cc1", "O=C([C@@H](F)c1ccccc1)N1CC[C@H](Cc2ccccc2Cl)C1", "[NH3+][C@@H]1CCCC[C@H]1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "c1ccc(C[C@H]2CCCN(c3ccc(-c4nn[n-]n4)cn3)C2)cc1", "C[C@@H]1CN(Cc2ccc(Cc3ccccc3)cc2)C[C@@H](C)O1", "NC(=O)c1cccnn1", "C[C@@]1(Cc2ccc(Cl)cc2)CCN(Cc2ncccc2Cl)C1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)nc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cccnc2s1", "O=C(Nc1ccc(F)cc1)C(O)COc1ccccc1Cl", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(-c2ccccc2)nn1", "Clc1cc(Cc2nnc(C3CCCC3)s2)ccc1N1CCCCC1", "O=C(Nc1ccc(N2CCSCC2)cc1)c1ccc(Cl)nc1Cl", "CC(C)c1nnc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "Clc1ccc(N2CC[NH+](Cc3nnc(C4CC4)s3)CC2)cc1", "C[C@@H]1CC[C@@H](CC(=O)N[C@@H]2CCN(c3ccncc3)C2)C1", "OC(=Nc1cnc(-c2ccc(F)c(C(F)(F)F)c2)c(F)c1)N1CCCCC1", "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(Cl)c1", "Cc1ccc(-c2ccc(NC(=O)c3ccc(Cl)cn3)cc2)cc1", "O=C([O-])c1ccsc1C(=O)N1CCN(c2ccccc2)CC1", "Cc1nnc(CC(=O)N[C@H]2CCN(c3ccccc3)C2)s1", "CCC[C@@H](C)C(=O)NCc1nnc(-c2ccc(Cl)cc2)s1", "COc1ccc(-n2c(S)nnc2Cc2ccc(C)cc2)cc1", "O=C(NC1CCCCC1)c1ccc(Cl)nc1", "O=C(Cc1cnc(C2CCCCC2)nc1)Nc1ncccc1Cl", "C[C@H]1C[C@H](c2ccccc2)[CH-]C[NH+]1[CH-]c1ccc(C(=O)[O-])cc1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "[NH3+][C@@H]1CCC[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)C1", "O=C(NCc1ccc(F)cc1F)c1nc2c(s1)CCCC2", "CC(C)(C)c1ncc(NC(=O)c2ccc(Cl)nn2)c(Cl)n1", "CC(C)(C)[NH+]1CCN(C(=O)Nc2ncc(Cl)nc2Cl)CC1", "CC(C)(C)c1ncc(NC(=O)c2cc(Cl)cnc2Cl)cn1", "CC(C)(C)c1nsc(NC(=O)c2cnn3cccnc23)n1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "O=C(N[C@@H]1CC[NH+](C2CCCCC2)C1)c1cnc2nsnc2c1", "O=C(NCc1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl", "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ncccn2)CC1", "Cc1ccc(NC(=O)Cc2nnc(-c3nccs3)s2)cc1", "OC(=Nc1ncccn1)Nc1ccc(SCc2nccs2)cc1", "O=C(CCc1ncccn1)NC1CCN(c2ccnnc2)CC1", "O=C(Cc1cccc(Br)c1)NC[C@@H]1CCC[NH+]2CCC[C@H]12", "CC1(C)CCN(C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)CC1", "O=C(Cc1ccc(F)cc1)Nc1nnc(C2CCCC2)s1", "Cc1nc(C)c(NCc2ccc(-c3nn[n-]n3)cc2)nc1C", "O=C(NCc1ccc(-c2nn[n-]n2)cc1)C1CC1", "O=C1[C@@H](SCc2nc3ccccc3s2)CCN1c1ccccc1", "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1Cl", "O=C(c1ccc(Cl)nc1Cl)N1CCC(C[NH+]2CCOCC2)CC1", "c1cc(-c2ccc(C[NH+]3CCN(c4nn[n-]n4)CC3)cn2)ccn1", "O=C(Nc1c(Cl)cccc1Cl)N1CCN(c2ccccn2)CC1", "O=C(Nc1nc(-c2ccccc2Cl)ns1)[C@H]1CC12CCCCC2", "Cc1csc(CC(=O)Nc2ccc(N3CCCC3)nc2)n1", "Cc1nnc(NC(=O)[C@H]2CCCN(c3nnc(C)s3)C2)s1", "Cc1nsc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)n1", "c1cc(N2CCOCC2)ccc1C[NH+]1CCC2(CCC2)C1", "CC(C)(C(=O)N1CCN(c2nc3ccccc3s2)CC1)c1ccccc1", "O=C(N[C@@H]1CCSC1)C(=O)N1CCC(c2ccccc2)CC1", "O=C(Cc1ccncc1)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1", "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Cc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)cc1", "Cc1ccnc(N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)n1", "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)nc1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(Cc1ccccn1)N1CCC(Oc2ncccc2Cl)CC1", "O=C(C[NH+]1CCc2ccccc2C1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C([O-])C1CC[NH+](Cc2ccc(-c3nccnc3Cl)cc2)CC1", "C[C@H]1CCC[NH+](CC(=O)Nc2ccc(C(=O)[O-])nc2)C1", "C[NH+]1CCC[C@@H](C(=O)N2CCCN(S(=O)(=O)c3ccccc3)C2)C1", "Clc1cccc(Cl)c1", "CNc1ccc(Cl)c(Cl)c1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1", "Cc1nc(Cl)ccc1C(=O)Nc1ccc(C(C)(C)C)nn1", "CC(C)(C)c1ccc(C(=O)Nc2ncc(Cl)cn2)c(Cl)c1", "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1", "Cc1sc(C(C)(C)C)nc1C(=O)Nc1ccc(Cl)cc1Cl", "O=C(Nc1ccnc(-c2ccccc2)c1)c1cnc(Cl)cc1Cl", "Oc1nc(CNc2ccc(Br)cc2)nc(-c2ccccc2)n1", "CC(C)(C)c1nnc(NC(=O)c2nsc3ccccc23)s1", "CC(C)(C)[NH+]1CCN(C(=O)Nc2ncc(Cl)cc2Cl)CC1", "CC(C)(C)c1ccc(NC(=O)c2ncc(Cl)nc2Cl)nn1", "CC(C)(C)c1cccnc1NC(=O)c1ccc(Cl)cc1Cl", "CC(C)(C)c1ccc(C(=O)Nc2ncc(Cl)cc2Cl)cn1", "Cc1ncc(Cl)c(C(=O)Nc2ccc(C(C)(C)C)cc2)n1", "Cc1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2Cl)nn1", "CC(C)(C)n1cc(C(=O)Nc2nc3cccnc3s2)cn1", "OCC(N=C(O)C1(Cc2ccccc2)CCSCC1)c1ccc(Cl)cc1", "CCOc1ccc(CNc2ccc(Cl)cc2Cl)cc1"], "t_gen": 40.908, "t_surrogate": 0.0, "t_oracle": 40.908, "t_ddpp": 6.756, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2100, "cumulative_ddpp_steps": 4200, "wall_sec": 3932.545, "elapsed_sec": 47.664}
{"epoch": 84, "f_star": 0.48854324221611023, "n_oracle_calls": 10540, "epoch_fa_scores": [-0.7685964703559875, -0.2971832752227783, -0.261154443025589, -0.7134749889373779, -0.6415517926216125, -0.7656581997871399, -0.9281643629074097, -0.6984162330627441, -1.6623057126998901, -0.8570730090141296, -1.4335978031158447, -0.8271228671073914, -0.9689986705780029, -1.0868196487426758, -0.425204336643219, -0.6010973453521729, -0.8194727301597595, -0.6903464794158936, -0.6257482767105103, -0.44549718499183655, -0.522326648235321, -0.3875015079975128, -0.48366910219192505, -1.0610895156860352, -1.413246750831604, -0.5976143479347229, -0.5876443386077881, -0.6797695159912109, -1.0533723831176758, -1.5838239192962646, -0.7391141653060913, -0.4651283919811249, -1.2871545553207397, -0.5657603144645691, -0.7134772539138794, -0.5627905130386353, -0.4262670874595642, -0.7722629308700562, -1.218583583831787, -0.4888966381549835, -0.8570716977119446, -0.6179406642913818, -0.6460140347480774, -0.6154026389122009, -0.1582750827074051, -0.6298153400421143, -1.8986592292785645, -0.6912156939506531, -0.7644405364990234, -0.6750934720039368, -1.1613086462020874, -0.9785765409469604, -1.141675591468811, -0.8716822862625122, -0.7172312140464783, -0.35141023993492126, -0.6614463329315186, -2.0323150157928467, -0.6286190748214722, -0.6269180774688721, -0.6726751327514648, -1.1985186338424683, -0.8994125127792358, -0.8700125813484192, -0.45930027961730957, -0.4308948814868927, -0.5899109840393066, -0.5146557688713074, -0.7593206763267517, -0.6217204332351685, -0.5586272478103638, -0.8640787601470947, -0.3745535910129547, -0.50069659948349, -0.769055962562561, -1.2455942630767822, -0.3740054666996002, -0.7072719931602478, -1.2453190088272095, -1.4521949291229248, -1.4512758255004883, -0.6329854130744934, -0.4097043573856354, -0.6085689067840576, -0.857428252696991, -0.7960382699966431, -0.478443443775177, -0.42008256912231445, -0.6516957879066467, -0.6059740781784058, -0.8224292397499084, -1.388892412185669, -0.9155627489089966, -0.4880020022392273, -0.9986611008644104, -1.1068857908248901, -0.35455048084259033, -0.8148209452629089, -0.5987172722816467, -0.8346506357192993, -0.550053060054779, -0.5500238537788391, -0.79024338722229, -0.8370343446731567, -0.6099925637245178, -1.095566749572754, -0.5254132151603699, -0.3343864977359772, -0.684086799621582, -0.764681875705719, -0.5250835418701172, -0.8479741215705872, -0.5586088299751282, -0.5951297283172607, -0.5620523691177368, -1.0054444074630737, -0.6377478241920471, -0.7893588542938232, -0.9904524087905884, -0.5779514908790588, -0.8391035199165344, -1.0278619527816772, -0.39456889033317566, -0.835851788520813], "epoch_fa_smiles": ["Cc1nnc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1", "Cc1nc(CSc2nnc(-c3cccc(Cl)c3)s2)sc1C", "Cc1nnc(CNc2nc(-c3ccc(Cl)c(Cl)c3)ns2)s1", "C[n+]1nc(C(=O)NCc2ccccc2)nc2c(Cl)cccc21", "O=C(NCc1nc2ccccc2s1)c1ccc2c(n1)CCC2", "Cc1nc2ccccc2cc1C(=O)NC1CC[NH+](C2CCC2)CC1", "O=C(Nc1ccc(-c2cnccn2)cc1)[C@@H]1CC[NH+]2CCCC[C@H]12", "Cc1nnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)s1", "O=C([O-])Cc1cnc2ccccc2n1", "O=C1Cc2cc(C(=O)NCc3ncccc3Cl)ccc2N1", "O=C1CN(Cc2ccc(Cl)cc2)CCN1CC1CCOCC1", "O=C(Nc1ccc(F)cc1)c1cnc(-c2ccc(Cl)cc2)s1", "Cc1ccc2nc(CNC(=O)c3ccc(Cl)cc3)ccc2c1", "CC[NH+]1CCC[C@@H](NC(=O)Nc2ncc(Br)cn2)C1", "O=C(Nc1cnc(Cl)c(Cl)n1)c1ccc(-c2nn[n-]n2)cc1", "O=C(NCC1CCOCC1)c1ccc2c(Cl)cc(Br)cc2n1", "O=C(Nc1ccc(Cl)cc1)c1cnn(-c2ccc(Cl)cc2)n1", "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)nc1", "C[C@@H]1Cc2cc(C[NH+]3CCN(c4nc5ccccc5s4)CC3)ccc2O1", "CN(C)c1ccc(C(=O)N2CCN(c3nccnc3Cl)CC2)cn1", "Cc1nnc(C)c(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)n1", "O=C(NC1CCN(c2ccccc2F)CC1)c1ncc(Cl)cc1Cl", "Cc1nc(C)c(C(=O)NCc2ccc(Br)cn2)c(C)n1", "O=C(NCC1CC2(CC[NH2+]C2)C1)c1ncnc2ccccc12", "O=CNc1nc2cc(Cl)ccc2s1", "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1cnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)nc1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(NCc1ccc(Cl)cn1)[C@H]1CCOc2ccccc2C1", "c1ccc(CSCC2(c3ccccc3)CCSC2)cc1", "Brc1ccc2c(c1)C[NH+](CC1CC[NH+](Cc3nn[n-]n3)CC1)C2", "OC(CSc1nnc(CC2CC2)s1)=Nc1ccc(Cl)cc1Cl", "O=C(N[C@H]1CC12CCCCC2)N1CC[C@@H](c2ccncc2)C1", "COc1cc(Cl)c(Cl)cc1NC(=O)c1cnc2ccccn12", "Clc1cc(Cl)c(-c2ccc(OCc3ccccc3)cc2)c(Cl)c1", "Fc1ccc2nnc(SCc3ccc(-c4nn[n-]n4)cc3)n2c1", "Cc1nc(C(=O)Nc2ccc(-c3nn[n-]n3)c(C)c2)c(C)s1", "Cc1cnc(NC(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)cn1", "C[C@@H]1C[C@@H]1C(=O)N1CC[C@]2(CCC[NH+]2CC2CCOCC2)C1", "Clc1cnc(N2CCN(Cc3nc(C4CC4)no3)CC2)c(Cl)c1", "O=C1Cc2cc(C(=O)NCc3ncccc3Cl)ccc2N1", "Cc1cc(Cl)ccc1NC(=O)Nc1cnc2c(n1)CCCC2", "Cc1nc(C)n(-c2ccc(NC(=O)c3cnn(C)n3)cc2)n1", "O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(Cl)nc1", "O=C(NCc1nc2ccccc2s1)c1cc(Cl)cc(Cl)c1Cl", "O=C(Cc1nsc2ccccc12)NCc1ccc(Cl)cc1Cl", "Cc1cccc(CNC=O)n1", "Cc1cc(Cl)ccc1NC(=O)N[C@@H]1Cc2ccc(Cl)cc2C1", "O=C(Nc1ccc(F)nc1)c1cn(-c2ccc(Cl)cc2)nn1", "Cc1nnc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1", "C[NH+]1CCC[C@H](CNC(=O)Nc2ncncc2Cl)C1", "NS(=O)(=O)c1cccc(CNCc2ccc(Cl)cc2)c1Cl", "O=C(NCCc1ccc(Cl)nc1)N1CCC2(CCCC2)CC1", "CC(C)C(=O)N1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1Cl", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)cc1Cl", "Clc1ccn2c(-c3csc(SCc4ccccc4)n3)nnc2c1", "SCc1ccccc1", "Cc1nn(C)nc1NC(=O)c1ccc(-c2nncn2C)cc1", "O=C(Nc1cccnn1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1", "Cc1ccc(C(=O)NCc2cnc3ccccc3n2)cc1I", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2", "O=C(Nc1nc2ccccc2s1)N1CCC[C@@H](c2ccccc2)C1", "O=C(Nc1ccc2ccccc2n1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ncc2c(n1)CCCC2)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1ccc(Cl)nn1", "O=C(Nc1ccc(Cl)nn1)c1cnn(-c2ccc(Cl)cc2)n1", "O=C(Nc1ccc(Cl)c(Cl)n1)c1ccc(-c2nn[n-]n2)nc1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3Cl)C2)cn1", "O=C(NCCn1nnc2cccnc21)c1ccc(Cl)c(Cl)c1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cn1", "Cc1nsc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)n1", "Cc1nc2ccc(CNC(=O)c3cc(Cl)ncc3Cl)cc2[nH]1", "Cc1nnc(CNC(=O)Cc2ccc3ccc(Br)cc3n2)s1", "O=C(Nc1ccc2c(c1)OCCO2)Nc1ncc(Cl)cc1Cl", "CC(C)(C)C(=O)N1CCC(NC(=O)c2cccnc2)CC1", "CCc1nnc(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1C", "CCc1nc(N2CC[NH+](Cc3ccccc3)CC2)nc(C)c1C", "CC[C@@H](C)C(=O)NCc1ccc(N2CCN(C)C2=O)cc1", "O=C(c1ccc(OCC2CC2)nn1)N1CCCCC1", "NS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCCSC2)cc1", "Cc1nc(CNC(=O)c2ccc3c(c2)CC(=O)N3)sc1C", "Cc1n[nH]nc1C(=O)N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1", "O=C(Nc1ccc(I)nc1)c1ncc(-c2ccc(Cl)cc2)s1", "Cc1nnc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)s1", "Cc1nnc(-c2ccc(C(=O)N[C@@H]3CCC[C@@H]([NH3+])C3)cc2)s1", "O=C(NCc1ccc(F)c(Cl)c1)c1cnc2c(n1)CCCC2", "O=C(Nc1cnc(Cl)c(Cl)n1)c1ccc(-c2nn[n-]n2)cc1", "C[NH+]1CCC[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "Cc1ccc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)nn1", "Cc1nnc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)s1", "COc1ccc(C(=O)Nc2ccsc2S(N)(=O)=O)cc1", "C[C@@H]1C[NH+](CC(=O)NCc2ccc(Cl)c(Cl)c2)CCS1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1n[nH]c2c1CCCC2", "O=C(CCc1ccc(Br)cc1)NCc1nnc2ccccn12", "O=C(C[C@H]1COc2ccccc2O1)NCc1cncc(Cl)n1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3Cl)c2)s1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1Cl)c1ccc(Br)cc1", "Clc1nccnc1N1CC[NH+](Cc2ccc(-c3nn[n-]n3)cc2)CC1", "Cc1noc([C@H]2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)C2)n1", "Cc1cc(Cl)nc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)n1", "Cc1nnc(NC(=O)[C@H]2CCCN(c3ncc(Cl)cn3)C2)s1", "Cc1ccc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)nn1", "Cc1nnc(-c2ccc(C(=O)Nc3ccc(F)nc3)cc2)s1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(-c2nccs2)cc1", "Cc1ncc(NC(=O)NC2CCC3(CC[NH2+]CC3)CC2)nn1", "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1Cl", "Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)cc3Cl)s2)s1", "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ncccc3Cl)CC2)c1", "O=C(Nc1ccc2scnc2c1)N1CCN(c2ncccn2)CC1", "O=C(NCc1noc2ccc(Cl)cc12)c1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cn1", "Cc1csc(C2CCN(C(=O)Nc3cnc(Cl)cn3)CC2)n1", "Cc1nnc(N2CCC[C@H](NC(=O)c3ccc(Cl)nc3)C2)s1", "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)nc1", "Fc1cccnc1N1CCN(Cc2nnc(-c3ccccc3)s2)CC1", "O=C(c1cc2cncnc2s1)N1CCC[C@H](Cc2cccnc2)C1", "Cc1cc(C(=O)N[C@H]2CCCN(c3ccc(Cl)cc3)C2)n[nH]1", "Cc1cc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)nc(Cl)n1", "Cc1ccc(CNC(=O)c2cc(C)nc3ccccc23)nc1", "Cc1csc(CNC(=O)c2ccc3c(c2)C[C@H](C)O3)n1", "CC(C)(C#N)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1", "Cc1nc(NC=O)n(-c2ccc(Cl)cc2Cl)n1"], "t_gen": 41.659, "t_surrogate": 0.0, "t_oracle": 41.659, "t_ddpp": 5.137, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2125, "cumulative_ddpp_steps": 4250, "wall_sec": 3979.342, "elapsed_sec": 46.796}
{"epoch": 85, "f_star": 0.48854324221611023, "n_oracle_calls": 10664, "epoch_fa_scores": [-1.1375519037246704, -1.23325777053833, -0.913966178894043, -0.9097744822502136, -0.966192364692688, -1.4242769479751587, -1.1390862464904785, -0.9265045523643494, -5.0, -0.8718516826629639, -1.325323462486267, -0.7840171456336975, -0.8456810116767883, -0.6999437212944031, -1.07503342628479, -0.6356303691864014, -0.9242194890975952, -0.9098902940750122, -0.623647153377533, -0.7974197268486023, -0.599936306476593, -1.1155765056610107, -1.3740206956863403, -1.1764451265335083, -1.3202298879623413, -1.2968835830688477, -0.8144075274467468, -0.5734546780586243, -1.2930608987808228, -0.9829031229019165, -1.2128827571868896, -0.8588963747024536, -0.8409520983695984, -0.5929682850837708, -0.8650715351104736, -1.0266904830932617, -0.8007139563560486, -0.8680328130722046, -0.9100198149681091, -1.3972481489181519, -1.2340185642242432, -0.6348838210105896, -0.47884175181388855, -1.5232081413269043, -1.1099575757980347, -0.1733754277229309, -1.0417885780334473, -1.006415605545044, -0.9029574990272522, -1.6185246706008911, -0.7934846878051758, -1.0193003416061401, -0.8664218187332153, -0.8104062676429749, -0.7205563187599182, -0.5481442213058472, -1.9012519121170044, -0.7324047088623047, -1.5566178560256958, -1.0383871793746948, -1.5413607358932495, -0.5919219851493835, -1.1724460124969482, -1.111124038696289, -0.5097795128822327, -0.5978981852531433, -0.8924717903137207, -0.7666230201721191, -1.0338096618652344, -1.320250153541565, -0.6469658613204956, -0.6441918015480042, -0.5669437050819397, -0.6050599813461304, -0.62486732006073, -0.7177911400794983, -0.7598695158958435, -0.5991130471229553, -0.6662827134132385, -0.711943507194519, -0.7032831311225891, -0.7258058190345764, -0.47114214301109314, -0.07929523289203644, -0.6463854312896729, -1.8594717979431152, -0.47613194584846497, -0.7170782685279846, -1.2168887853622437, -0.6094668507575989, -0.5099790096282959, -0.593437135219574, -0.49351638555526733, -0.9837934374809265, -0.6412649154663086, -0.6574975848197937, -0.9452097415924072, -0.9286723732948303, -0.7482815384864807, -0.8146535158157349, -0.7219261527061462, -0.7197648882865906, -0.6223515868186951, -0.45389118790626526, -0.5188029408454895, -0.6250036358833313, -0.5044952630996704, -0.7162455916404724, -1.6327524185180664, -0.389091432094574, -0.6875871419906616, -0.9070017337799072, -1.0106635093688965, -0.8037415146827698, -0.578206479549408, -0.7115949392318726, -0.5852018594741821, -0.7656061053276062, -1.041025996208191, -0.5662206411361694, -0.2512413561344147, -0.6892999410629272, -0.6374244689941406, -0.8321215510368347], "epoch_fa_smiles": ["O=C(Cc1ccccc1)Nc1ccc(-c2ccccc2Cl)nn1", "CCc1ccc(CNC(=O)c2nnc(C)s2)cc1", "Cc1nn(C)cc1NCc1cccc(-c2ccc(Cl)cc2)c1", "Cc1cnc2cc(C[NH2+]CCc3cccc(Cl)c3)ccc2n1", "[NH3+]CCC1CCN(C(=O)Cc2nnc(-c3ccccc3)s2)CC1", "CC(C)CCNC(=O)NC1CCC2(CC1)NC(=O)CS2", "O=C(C[NH+]1CCN(c2ccccc2Cl)CC1)Nc1ccccn1", "NC(=O)C1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "O=c1[nH]c2ccc1c(Cl)c2", "O=C(N[C@H]1C[C@H]1c1ccccc1)c1cnc2c(n1)CCC2", "CC(C)c1ccc(C(=O)N[C@H]2CCCC3(CCC3)C2)cc1", "Cc1nnc(N2CCN(Cc3ccc(C4CC4)cc3)CC2)s1", "Cc1nc(C)c(C(=O)Nc2cccnc2Cl)s1", "Cc1sc2ccc(Cl)cc2c1C(=O)NC[C@@H]1CCCSC1", "C[C@H]1C[NH+](CC(=O)NC[C@H](C)c2ccc(Cl)cc2)CCS1", "O=C(Nc1nnc(-c2cccs2)s1)c1cccc2c1CCCC2", "CC(C)c1n[nH]c(-c2ccc(NC(=O)[S+](C)[O-])cc2)n1", "CN(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(C)(C)C", "Cc1nc(C)c(C(=O)NC2CN(c3ccc(Cl)cc3)C2)s1", "Cc1nnccc1C(=O)NCC(C)(C#N)c1ccc(Cl)cc1", "Cc1c(C(=O)Nc2ccccc2)nnn1-c1ccc(Cl)cc1Cl", "CC1(CNC(=O)c2cccc3c2CCC3)CC2CCC1O2", "CC(=O)NC1CCN(C(=O)Cc2ccc(Br)cc2)CC1", "CC1CCN(c2ccc(NCC3CCCCC3)cc2)CC1C", "O=C(C[NH+]1CC([NH+]2CCSCC2)C1)Nc1ccc(F)cc1", "C[C@H]1C[NH2+]CCN1C(=O)NC1(c2ccc(Cl)cc2)CCOCC1", "Cc1nc2ccc(NC(=O)N[C@@H]3CCC[C@@H](F)C3)cc2s1", "Cn1nc(-c2ccccc2)cc1C(=O)Nc1ccc(Cl)cc1Cl", "c1cc(OC2CCCCC2)ccc1C[NH+]1CCN2CCCC[C@@H]2C1", "CC(C)(C)c1ccc(N2CCN(C(=O)C3CS3)CC2)cc1", "O=C(NCc1ccc(Cl)nn1)N1CCC2(CCOCC2)C1", "Cc1nc(C(=O)NC2C[NH+](CC(C)(C)F)C2)c(C)s1", "C[NH+]1CCN(C(=O)NCc2n[nH]c3ccc(Cl)cc23)CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cnn2c1CCCC2", "O=C(Cc1ccc(Cl)nc1)NCc1nc2ccccc2s1", "Cc1nc(C(=O)NCC[NH+]2CCC3(CCCC3)C2)c(C)s1", "CCC(C)C(C)C(=O)N1CCN(c2ccc(C(C)(C)C)cc2)CC1", "CC(C)[NH+]1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1", "NC(=O)c1cc(C(=O)Nc2nccc3ccccc23)ccn1", "NS(=O)(=O)c1ccc(CNCc2ccccc2)c(Cl)c1", "O=C(CCl)N1CCC(Oc2ccc(-c3ccncn3)cc2)CC1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(Cl)cc1", "Cc1nc(C)c(C(=O)NC2CCN(c3ccccc3Cl)CC2)s1", "CC(C)(C)CC(=O)N[C@H]1CCC[NH+](Cc2ncccn2)C1", "c1ncnc(N2CC[NH+](Cc3ccc(C4CCCC4)cc3)CC2)n1", "Cc1nc(C2CCN(c3ccc(Cl)cc3)CC2)c(C)c(N2CCOCC2)n1", "CC(C)c1ccc(-c2noc(C[NH+]3CCN(C)CC3)n2)cc1", "CC1CC[NH+](Cc2noc(-c3ccc(C(C)C)cc3)n2)CC1", "C[C@@H]1C[NH+](Cc2ccc(-c3nc(C4CC4)no3)cc2)CCS1", "CN(C)C(=O)Cc1ccc(NCC2CCC2)cc1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nn1", "Cc1nc(Cl)ccc1C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1", "O=C(Nc1cnc2ncccn12)c1ccc(-c2nn[n-]n2)cc1", "COc1cccc(C(=O)N2CCN(c3ncc(Br)cn3)CC2)c1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1cccnc1", "Cc1nnc(SCc2nnc(-c3csc4ccccc34)o2)s1", "CNc1nccc(C)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nsc2ccccc12", "O=C(Cc1cccnc1)Nc1cccnc1Cl", "Cc1nsc(CC(=O)N[C@@H]2CCC[C@@H]2c2ccccc2)n1", "Cc1ccc(CC(=O)NC2(c3ccccc3)CCC2)nn1", "O=C(NC1CCN(c2ncccc2F)CC1)c1cncc(Cl)n1", "O=C(NCc1ccc(Cl)nc1)[C@@H]1CCC2(CC[NH2+]CC2)C1", "O=C(C[NH+]1C[C@H]2CCCC[C@H]2C1)NCc1ccc(Cl)nc1", "Cc1nnc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)s1", "O=S(=O)(NCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "FC(F)(F)c1ccc(Nc2ncc(-n3cnnn3)cn2)cc1", "O=C(Cc1cccnc1Cl)N[C@@H]1CCCC[C@@H]1c1ccccc1", "O=C(Cc1cccnc1)Nc1cc2c(cn1)CCCC2", "Cc1ncc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)s1", "O=C(NC1CCN(c2ccncn2)CC1)c1ccc(Cl)cc1Cl", "NC(=O)c1cccc(CSc2nc3cc(Cl)ccc3s2)n1", "Cc1cc(I)ccc1C(=O)Nc1ccc(-c2cnnn2C)cc1", "O=C(Nc1ccc(-c2nccnn2)cc1)c1ccc(Cl)cc1Cl", "Cc1nn(C)nc1C(=O)Nc1ccc(-c2ccccc2Br)cc1", "Cc1csc(C(=O)Nc2nnc(-c3cccc(F)c3)s2)n1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2n[nH]nc2c1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccncn2)CC1", "C[NH+]1CCN(c2ccc(C(=O)Nc3nccnc3Cl)cc2)CC1", "O=C(Nc1ccc(-c2cccc(Cl)c2)nc1)c1nccnc1F", "Cn1c(CNc2ccc(Cl)cc2)nnc1-c1cccc(Cl)c1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Clc1cc(Cl)c(NCc2nc(-c3ccccc3)ns2)nc1Cl", "O=S(=O)(NCc1ccc(Cl)c(Cl)c1)c1ccc(F)c(Cl)c1", "NCc1ccccc1Br", "Cn1ncnc1-c1cccc(NC(=O)c2ccc(Cl)cc2F)n1", "Cc1nnc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)s1", "O=C(Cc1cccnc1)N[C@@H]1CCO[C@H](c2ccccc2Cl)C1", "O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)N1CCc2cccnc2C1", "CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)s1", "O=S(=O)(NCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1", "Cc1nnc(NS(=O)(=O)c2ccc(C(F)(F)F)c(Cl)c2)s1", "COc1ccccc1NC(=O)c1cc2c(s1)CC[NH+](C)C2", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "Cc1cnc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "c1cnc(N2CC[NH+](Cc3ccc(-n4cnnn4)cc3)CC2)nc1", "CC(C)c1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1", "Cn1nc(CNC(=O)c2ccc(Cl)nc2)c2ccccc21", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2ccccn12", "Cc1nc2ccc(C(=O)NCc3cncc(Cl)c3)cc2s1", "O=C(Nc1ncccc1Cl)N1CCN(c2cccc(Cl)c2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ccncn2)CC1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nsc(NC(=O)c2nnc(-c3ccc(F)cc3)s2)n1", "Cc1cn(-c2cccc(Cl)c2)nc1C(=O)Nc1ccnnc1C", "Cc1nnnn1-c1cccc(C(=O)Nc2ncc(N)cc2Cl)c1", "O=C(Nc1nnc(-c2cccnc2)s1)c1cc2ccccc2s1", "Cc1ccc(CC(=O)NC2(c3ccccc3)COC2)cc1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(-c2ccccc2)nn1", "Cc1ncc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "Cn1ncc(C(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)n1", "C[NH+]1CC[C@H](CNC(=O)Cc2ccc(Cl)c(Cl)c2)C1", "O=C(Cc1nccs1)Nc1nnc(-c2cccc(Cl)c2)s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "NC(=O)c1ccc2nc(SCc3ccc(Cl)cc3)sc2c1", "Cc1cc(C(=O)[O-])cnc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1", "O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CC[NH+](Cc2nccs2)CC1", "Cc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)c(C)n1", "O=C(Nc1ncc(Cl)cc1Cl)C1CCN(c2ccccn2)CC1", "Cc1ccc2nc(N3CCN(C(=O)c4ccccc4Cl)CC3)n(C)c2c1", "O=C(c1cccnn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=S(=O)(NCc1cc(Cl)ccc1F)c1ccc(Cl)c(Cl)c1", "O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CC[NH+](Cc2cccs2)CC1"], "t_gen": 41.061, "t_surrogate": 0.0, "t_oracle": 41.061, "t_ddpp": 4.414, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2150, "cumulative_ddpp_steps": 4300, "wall_sec": 4024.817, "elapsed_sec": 45.475}
{"epoch": 86, "f_star": 0.9744882583618164, "n_oracle_calls": 10788, "epoch_fa_scores": [-0.5593702793121338, -0.6763244271278381, -0.7487116456031799, -0.49918320775032043, -1.06005859375, -0.9423761367797852, -0.3017740547657013, -0.2074802964925766, 0.9744882583618164, -0.6064978241920471, -0.5646676421165466, -0.009843305684626102, -0.29426079988479614, -0.1373707503080368, -0.14007984101772308, -0.49595940113067627, -0.15685522556304932, -0.16807128489017487, -0.5559470653533936, -0.7556094527244568, -0.7323458790779114, -0.2705053985118866, -0.8098294138908386, -0.6394233107566833, -0.9894264936447144, -0.8251193165779114, -0.09178131818771362, -0.43438321352005005, -0.08287673443555832, -0.2968871295452118, -0.5123912692070007, -0.6957752704620361, -0.2630549967288971, -2.0582544803619385, -0.29715415835380554, -0.5034509897232056, -0.5502041578292847, -0.598277747631073, -0.4220178425312042, -0.5520015954971313, -0.049567971378564835, -0.26538142561912537, -0.01867866702377796, -0.1418837457895279, -0.5011242032051086, -0.4438558518886566, -0.03147749602794647, -0.4882521629333496, -0.5531421303749084, 0.05888569355010986, -0.762592077255249, -0.36486878991127014, -0.1349523514509201, -0.14140790700912476, -0.4336811602115631, -0.29184114933013916, -0.3418959975242615, -0.5499709248542786, 0.19118832051753998, -0.4684928357601166, -0.38344648480415344, -0.6267023086547852, -0.21903695166110992, -1.6678316593170166, -1.7649693489074707, -1.2661367654800415, -0.7114417552947998, -0.7376700043678284, 0.19828322529792786, -0.23674924671649933, -0.03941682353615761, -0.626340925693512, -0.32485634088516235, -0.18738245964050293, -0.2634221017360687, -0.24822744727134705, -0.4805425703525543, -0.6599738001823425, -0.7509358525276184, -0.8437924385070801, -0.18673203885555267, -0.42803406715393066, -0.3887946605682373, -0.13782300055027008, -1.0006788969039917, -0.21798571944236755, -0.326572448015213, -0.1511959433555603, -0.13314023613929749, -0.7257401347160339, -0.039741165935993195, -0.5694151520729065, -0.5153440833091736, -0.15134985744953156, -0.5064911246299744, -1.6799418926239014, -0.07516709715127945, -0.3217087984085083, 0.16655807197093964, -0.5222765207290649, -1.099529504776001, -0.17622750997543335, -0.556119978427887, -1.679795503616333, 0.04018536955118179, -0.5533117651939392, -0.3964298367500305, -1.0269054174423218, -0.4511185586452484, -0.19226907193660736, -0.14136271178722382, -0.31906798481941223, -0.3971700966358185, -0.26346537470817566, -0.458639532327652, -0.3933854103088379, -0.38273248076438904, -0.693325400352478, -0.6700721979141235, -0.0367107167840004, -0.3825893998146057, -0.08639650791883469, 0.15238851308822632, 0.29950007796287537], "epoch_fa_smiles": ["COc1ccnc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)n1", "Cc1ncc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c(C)n1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1", "Clc1cc(Cl)c(C[NH+]2CCC(C[NH+]3CCCCC3)CC2)cc1Cl", "Cn1cnnc1CNCc1cccc(-c2nn[n-]n2)c1", "C[NH+]1CCCN(CC(=O)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1", "Clc1cc(Cl)c(NCc2cnc(-c3ccccc3)nn2)cc1Cl", "O=C(NCc1n[nH]c2ccccc12)c1cc(Cl)c(Cl)cc1Cl", "Cc1nc2c(s1)CCCC2N=C(O)N1CCN(c2c(Cl)cc(Cl)c(Cl)c2Cl)CC1", "O=C(NCc1ccc2c(n1)CCCC2)c1ccc(Cl)cc1Cl", "N#Cc1ccc(C(=O)NCc2cc(Cl)c(Cl)cc2Cl)cc1", "O=C(Cc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1c(C(=O)NCCCc2cc(Cl)c(Cl)cc2Cl)cnn1C", "Cc1ccc(N=C(O)CNC(=O)c2c(Cl)cc(Cl)c(Cl)c2Cl)cc1", "O=C(NCc1nc2ccccc2s1)c1cc(Cl)c(Cl)cc1Cl", "Clc1cc(Cl)c(C[NH2+]Cc2ccc3c(c2)CCC3)cc1Cl", "CCn1c(Nc2cc(Cl)c(Cl)cc2Cl)nnc1C1CCOCC1", "O=S(=O)(NCc1ccc(Cl)c(Cl)c1)c1cc(Cl)c(Cl)cc1Cl", "N#Cc1ccc(C(=O)NCc2cc(Cl)c(Cl)cc2Cl)cc1", "CCNCCCCNC(=O)c1cc(Cl)c(Cl)cc1Cl", "Clc1cc(Cl)c(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1Cl", "O=S(=O)(NCc1ccc(Cl)c(Cl)c1)c1cc(Cl)c(Cl)cc1Cl", "C[NH+]1CCN(C(=O)NCC(=O)c2cc(Cl)cc(Cl)c2)CC1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3Cl)CC2)cc1", "O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2nn[n-]n2)cn1", "Cc1ccn2nc(C(=O)Nc3ccc(C(C)C)cc3)nc2c1", "CC(C)(C)CC(=O)N1CCN(C(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "Clc1cc(Cl)c(C[NH+]2CCN(Cc3ncccn3)CC2)cc1Cl", "O=C(Cc1ccc(Br)cc1)N1CCN(c2cc(Cl)c(Cl)cc2Cl)CC1", "CCc1nc2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2o1", "CC(=O)N1CCN(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1", "Clc1cc(Cl)c(Cl)c(CNc2ccc(N3CCOCC3)cc2)c1", "O=S(=O)(NCc1ccc(Cl)c(Cl)c1)c1cc(Cl)c(Cl)cc1Cl", "O=CN1CCNCC1", "Cc1ccc(CCNC(=O)c2cc(Cl)c(Cl)cc2Cl)cc1C", "Clc1cc(Cl)c(CN2CC[NH+](Cc3ncccn3)CC2)cc1Cl", "Clc1cc(Cl)c(C[NH+]2CCN(Cc3ccccn3)CC2)cc1Cl", "Clc1cc(Cl)c(CNc2cccc(N3CCCCC3)c2)cc1Cl", "O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2cc(Cl)c(Cl)cc2n1", "NC(=O)c1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1", "O=S(=O)(Nc1nnc(N2CCCCC2)s1)c1cc(Cl)c(Cl)cc1Cl", "Cn1cc(C#N)c(C(=O)NCc2cc(Cl)c(Cl)cc2Cl)n1", "O=C(NCc1nnc2n1CCCC2)c1cc(Cl)c(Cl)cc1Cl", "O=C(CN1CCC(=O)c2ccccc21)Nc1cc(Cl)c(Cl)cc1Cl", "C[NH+]CCC(=O)N1CCN(Cc2cc(Cl)c(Cl)cc2Cl)CC1", "N#Cc1cc(C(=O)NCc2cc(Cl)c(Cl)cc2Cl)ccn1", "CCOc1ccc(Cl)c(Cl)c1Cc1cc(Cl)c(Cl)cc1Cl", "CC(=O)N1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1", "Cc1nc(CC(=O)NCc2cc(Cl)c(Cl)cc2Cl)no1", "CCOC(=O)c1c(C)nc(-c2cc(Cl)c(Cl)cc2Cl)nc1C", "O=C(Cc1nnc(-c2ccccc2)s1)Nc1ccc(Cl)nn1", "O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)ns1)C1CCNCC1", "O=C(NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl", "O=S(=O)(NCc1ccc(Cl)c(Cl)c1)c1cc(Cl)c(Cl)cc1Cl", "Cc1nnc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)s1", "Cc1ccc(CNS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1Cl", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CC[NH+](CC2CCC2)CC1", "O=C(Nc1cccnn1)C(=O)Nc1cc(Cl)c(Cl)cc1Cl", "C[C@@H]1CCc2sc(CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)nc2C1", "N#Cc1ccc(C(=O)NCc2cc(Cl)c(Cl)cc2Cl)nc1", "CS(=O)(=O)N1CCN(C(=O)c2c[nH]c3cc(Cl)c(Cl)cc23)CC1", "Clc1cc(Cl)c(C[NH2+]C2CCN(c3ccccc3)CC2)cc1Cl", "CC1CCCC(N=C(O)N2CCN(c3c(Cl)cc(Cl)cc3Cl)C2)C1", "Clc1cc(Cl)cc(Cl)c1", "CNC(=O)c1cc2ncccc2[nH]1", "C=CCOCc1cc(Cl)c(Cl)cc1Cl", "Cc1cc(C(=O)NCc2ccc(Cl)nc2)cc(C)c1Cl", "O=C(NCC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2cc(Cl)c(Cl)cc2Cl)CC1", "Cn1c(NCc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccccc1", "O=C(NS(=O)(=O)c1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "CS(=O)(=O)CC(=O)N1CC[NH+](Cc2cc(Cl)c(Cl)cc2Cl)CC1", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)N1C[C@H]2CCCC[C@H]2C1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CCN(S(=O)(=O)C2CCCC2)CC1", "CC[C@@H]1C[C@H]1[NH+]1CCN(C(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "O=C(NCc1nc2ccccc2s1)c1cc(Cl)c(Cl)cc1Cl", "CC(=O)N1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1", "Clc1cc(Cl)c(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "C[NH+]1CCN(c2ccc(C(=O)Nc3ncc(Cl)s3)cc2)CC1", "Cc1nnc(NC(=O)CCc2ccc(Cl)cc2)c(C)n1", "CN(C)c1cccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1[O-]", "N#C[C@H]1CCC[C@@H](CNC(=O)c2cc(Cl)c(Cl)cc2Cl)C1", "CC(=O)N1CCC(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1", "O=C(NCc1ncc2n1CCCC2)c1cc(Cl)c(Cl)cc1Cl", "NC(=O)CCc1cc(Cl)c(Cl)cc1Cl", "O=S(=O)(NCc1ccc(Cl)cc1)c1c(Cl)cc(Cl)c(Cl)c1Cl", "CCN(C(=O)C(C)(C)N)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl", "Cc1nc(CNC(=O)c2cc(Cl)c(Cl)cc2Cl)sc1C", "O=C(NCc1nc2ccccc2s1)c1cc(Cl)c(Cl)cc1Cl", "Clc1cc(Cl)c(COc2ccc(-c3ccccc3)cc2)cc1Cl", "O=C(NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl", "Cc1ccc(CC(=O)NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1", "CC(=O)N1CCN(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1", "O=C(NCc1nc2ccccc2s1)c1cc(Cl)c(Cl)cc1Cl", "Clc1cc(Cl)c(C[NH2+]C2CCC(N3CCCCC3)CC2)cc1Cl", "CCC(=O)N1CCN(C(=O)C(C)C)CC1", "COC(=O)C1CCN(S(=O)(=O)c2c(Cl)cc(Cl)c(Cl)c2Cl)CC1", "Cc1ccc(CNS(=O)(=O)c2c(Cl)cc(Cl)c(Cl)c2Cl)cc1", "CCn1c(NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)nc2c1CCCC2", "CC(=O)N1CCN(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1", "CCO[C@@H]1CCCC[C@]2(CC[NH+](Cc3ccc(Cl)cc3Cl)C2)C1", "O=S(=O)(NCc1ccc(Cl)c(Cl)c1)c1c(Cl)cc(Cl)cc1Cl", "Cc1nnc(NC(=O)N2CCC[C@H](c3ccc(Cl)cn3)C2)s1", "CNC(=O)c1ccc(F)c(Cl)c1", "Cc1nc(N(C)C)ccc1C(=O)Nc1cc(Cl)c(Cl)cc1Cl", "C[C@@H]1CC[C@@H]([NH2+]CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1", "CC(=O)N1CCC(NC(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "NC(=O)c1cc(Cl)c(Cl)cc1Cl", "O=C(NCCCc1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl", "O=C(NCc1nnc2ccccn12)c1cc(Cl)c(Cl)cc1Cl", "N#CCn1ccc(C(=O)Nc2c(Cl)cc(Cl)c(Cl)c2Cl)n1", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)c1cc2ccccc2s1", "Clc1cc(Cl)c(CNc2ccc(N3CCOCC3)nn2)cc1Cl", "FC(F)(F)c1ccnc(NCc2cc(Cl)c(Cl)cc2Cl)n1", "N#CC1CCN(C(=O)NCc2cc(Cl)c(Cl)cc2Cl)CC1", "Clc1cc(Cl)c(C[NH+]2CCN(Cc3ncccn3)CC2)cc1Cl", "Clc1cc(Cl)c(CNc2ccc(N3CCOCC3)nn2)cc1Cl", "CCN1CC[NH+](Cc2cc(Cl)c(Cl)cc2Cl)CC1", "Clc1cc(Cl)c(CN2CC[NH+](Cc3ccccc3)CC2)cc1Cl", "O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1csc(-c2nn[n-]n2)n1", "NC(=O)[C@H]1CCCCN1C(=O)Nc1cc(Cl)c(Cl)cc1Cl", "O=C(NCc1nnc2n1CCCC2)c1cc(Cl)c(Cl)cc1Cl", "C[C@H]1CN(C(=O)c2cc(Cl)c(Cl)cc2Cl)CCN1c1cccc(Cl)c1", "Cc1cc(N2CCN(C(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)nc(C)n1"], "t_gen": 41.063, "t_surrogate": 0.0, "t_oracle": 41.063, "t_ddpp": 4.666, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2175, "cumulative_ddpp_steps": 4350, "wall_sec": 4070.548, "elapsed_sec": 45.729}
{"epoch": 87, "f_star": 0.9744882583618164, "n_oracle_calls": 10912, "epoch_fa_scores": [-0.3951786756515503, -0.9652405381202698, -0.8109763860702515, -0.23807254433631897, -0.6911497712135315, -0.6681525707244873, -0.8046303987503052, -1.0017037391662598, -0.5912852883338928, -0.8912695050239563, -0.5706145763397217, -0.6749783158302307, -1.0659338235855103, -1.0933606624603271, -0.9040550589561462, -1.5811210870742798, -0.7213770151138306, -0.6054121255874634, -0.7014632225036621, -1.1321861743927002, -1.006256103515625, -0.7597799301147461, -0.4554634094238281, -1.2027591466903687, -0.22906138002872467, -0.5524844527244568, -1.0370864868164062, -0.5490531921386719, -1.9175333976745605, -0.4067066013813019, -0.2206924557685852, -0.8959816694259644, -1.0328177213668823, -0.8256774544715881, -0.6476700901985168, -0.6557386517524719, -1.2006431818008423, -0.7409121990203857, -0.6893783807754517, -1.2893521785736084, -0.6120115518569946, -0.4554536044597626, -0.5939874649047852, -0.8830176591873169, -1.6241388320922852, -1.0570317506790161, -1.00697660446167, -0.36444777250289917, -1.344160556793213, -0.5267549753189087, -0.9791680574417114, -0.6008636355400085, -0.9385531544685364, -0.5334777235984802, -0.491086483001709, -0.8610095381736755, -0.7162564992904663, -0.5979743599891663, -0.8519314527511597, -0.5331407785415649, -1.2230256795883179, -0.731522798538208, -0.7268990874290466, -1.2673019170761108, -0.6058506965637207, -0.6460986733436584, -0.7710947394371033, -0.8363938331604004, -1.3962444067001343, -0.700052797794342, -0.7468148469924927, -0.8046835660934448, -0.7775107622146606, -0.8369810581207275, -0.9555608034133911, -0.04956198111176491, -0.5791467428207397, -0.6726281046867371, -0.3053600788116455, -0.8196574449539185, -0.959983229637146, -0.759385347366333, -0.7863355278968811, -0.7374165058135986, -0.9070444703102112, -0.6154115200042725, -1.1403553485870361, -0.5051565766334534, -0.8282614350318909, -1.1035150289535522, -1.0851844549179077, -0.9643388390541077, -0.7250787019729614, -0.605625569820404, -0.851243793964386, -0.7692109942436218, -0.7246185541152954, -0.6815937757492065, -0.7272873520851135, -0.7246203422546387, -0.6012016534805298, -0.672948956489563, -0.9261409640312195, -0.45611774921417236, -0.7382697463035583, -1.0262713432312012, -0.585753858089447, -0.5775266289710999, -0.7325376868247986, -0.21688330173492432, -1.8548431396484375, -0.6347647905349731, -1.0191929340362549, -0.734839141368866, -0.923385739326477, -0.773888349533081, -0.6533378958702087, -0.736424446105957, -1.2383955717086792, -0.5411342978477478, -0.0762539803981781, -0.6491627097129822, -0.2097809612751007, -0.16545282304286957], "epoch_fa_smiles": ["Clc1ccc(-c2n[nH]c(SCc3ccc(Cl)cc3Cl)n2)cc1", "O=C(N[C@H]1CCCC[C@H]1O)N1CCC(c2ccc(Cl)cc2)CC1", "Nc1ncnnc1C(=O)Nc1cccc(-c2ccc(Cl)cc2)c1", "Cc1nc(-c2nnc(-c3ccc(Cl)cc3)o2)nn1-c1ccc(Cl)cc1", "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1Cl)c1ccnnc1", "O=S(=O)(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1", "O=C(Nc1cnc2sccc2c1)c1ccccc1-c1nn[n-]n1", "c1cncc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cc3)CC2)c1", "Cc1c(NC(=O)c2ccccc2Cl)nnn1-c1ccc(Cl)cc1", "Clc1cccc(CN2CC[NH+](Cc3ccc(Cl)nn3)CC2)c1", "Cn1nc(-c2ccccc2F)nc1NC(=O)c1ccc(Cl)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nnns2)CC1", "CC1CC[NH+](CCC(=O)Nc2ccc(-c3nn[n-]n3)cc2)CC1", "Clc1ccc([C@@H]2C[C@@H]([NH2+]Cc3ccccc3)CCO2)cc1Cl", "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CSCC2=O)nc1", "O=C(c1ccc(Br)cc1)N1CCNCC1", "CC(C)[NH+]1CCN(Cc2ncn(-c3ccc(Cl)cc3)n2)CC1", "Cn1nnc(NC(=O)c2ccc(-c3nnc(Cl)s3)cc2)n1", "Nc1c(Nc2ccc(-c3nn[n-]n3)cc2)nnn1-c1ccccc1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1cncc(Cl)c1", "O=C(Nc1cccnc1)N1CC[C@H]2CN(c3ccccn3)C[C@H]21", "O=C(Nc1noc2c1CCCC2)c1ccc(-c2csnn2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "c1cnc2[nH]nc(-c3nn[n-]n3)c2c1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cn2)CC1", "CCOc1cc(Cl)ccc1-c1nnc(-c2ccc(Cl)cc2)s1", "O=C(CNC(=O)c1ccc(Cl)cn1)c1cccc(Cl)c1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "SCc1ccc(Cl)cc1", "C[C@@H](C(=O)NCc1ncc(Cl)nc1Cl)c1ccc(Cl)cc1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cn2)CC1", "CC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "Cc1nc(NC(=O)c2cccc(Cl)c2)sc1C", "Cc1nnc(C(=O)CSc2nnc(C3CCCCC3)s2)o1", "CSc1nnccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2nccnc2Cl)CC1", "Clc1ccc(C[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "Cc1nccnc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "Cc1ncc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "CN1CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2)CC1", "Cc1nnc(-c2ccc(Cl)cc2)cc1C(=O)NC1CC[NH2+]CC1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(-c2ccc(NC(=O)c3nnc(N)s3)cc2)s1", "COc1ncccc1C(=O)N1CCC(c2ccc(Cl)cc2)CC1", "COc1ccc(NC(=O)CN2CCS(=O)(=O)C2)cc1", "CCNC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1", "c1cc(-c2nnc(C3CC[NH+](Cc4ccncn4)CC3)o2)ccn1", "Clc1ccc(CNc2ccc(-c3nn[n-]n3)cc2)c(Cl)c1Cl", "O=CNc1nnc(-c2ccc(Cl)cc2)s1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ncccc2Cl)CC1", "C[NH+]1CC[C@@H](NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)C1", "O=C(NCc1ccc(Cl)cc1)c1n[nH]c2ncc(Cl)cc12", "Cc1nnc(CC(=O)Nc2ccc(-c3cn[n-]n3)cc2)s1", "O=C([C@H]1C[C@@H]1c1ccccc1Cl)N1CCC(c2csnn2)CC1", "CC(C)c1nn(C)nc1NC(=O)c1nc2ccccc2s1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1nsc2ccccc12", "Clc1ccc(CN2CCN(Cc3ncc(Cl)s3)CC2)c(Cl)c1", "CNc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nc1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)C1CCCCC1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccncn2)cc1", "CN1CC[NH+](Cc2ccc(Oc3ccc(Cl)cc3)cc2)CC1", "Cc1ccc(C(=O)Nc2nnn(-c3ccccc3)c2C)c(C)n1", "COc1ccc(-c2nnc(NC(=O)C(C)(C)C)s2)c(Cl)c1", "CN(c1ccc(Cl)cc1)c1ccc(C(=O)N2CCSCC2)cn1", "CCC(C)(C)[NH+]1CCC2(CCN(C(=O)c3cncc(F)c3)C2)CC1", "N=c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)[nH]1", "Cc1csc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2cccnc2)CC1", "O=C(c1cccc(Cl)c1F)N1CCN(Cc2cccnc2)CC1", "Cc1nc(=O)[nH]cc1C(=O)Nc1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)c1cccnc1", "c1cnc(N2CCC3(CCC[C@@H]([NH2+]Cc4csnn4)C3)CC2)nc1", "Cc1cc2c(N3CCN(c4ccc(-c5csnn5)cn4)CC3)ncnc2s1", "Cc1nc(-c2ccc(Cl)cc2)ncc1NC(=O)c1cccnn1", "O=C(c1cncnc1)N1CCC(Cc2ccc(Cl)cc2Cl)CC1", "Clc1cc(Cl)c(CNc2ccc(-c3cn[nH]n3)cn2)cc1Cl", "Cc1ccc(C(=O)N2CCN(C(=O)c3csnn3)CC2)nc1", "C[C@@H]1C[NH+](Cc2ccccc2)CCN1C(=O)c1ccc(Cl)nc1", "O=C(Nc1nnc2ccccn12)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nnc2ccccn12", "Cc1nncc(NC(=O)C2CC(c3ccc(Cl)cc3)C2)n1", "CC(=O)c1ccc(C(=O)N2CCN(c3nn[n-]n3)CC2)cc1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "C[C@H](C(=O)Nc1ccc(N2CCSCC2)nc1)c1cccnc1", "Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)c1ncccc1Cl", "c1cncc(-c2cnc(CN3CCN(c4cccnn4)CC3)s2)c1", "Cc1cc(CNc2ccc(-c3cccnc3)cc2)ccc1Cl", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "O=S(=O)(c1ccc(Cl)s1)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "O=C(NC1CCNCC1)c1ccc(-c2ccc(Cl)cc2Cl)nc1", "O=C(c1ccccc1Cl)N1CCC(Nc2ccc(Cl)nn2)CC1", "Cc1n[nH]c(-c2nn[n-]n2)c1NC(=O)c1ccc(O)cc1", "CSc1ccc(C(=O)Nc2ncc3c(n2)C[C@H](C)C3)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nsc2ccccc12", "O=C(c1cnc(Cl)cn1)N1CCC(Cc2ccc(Cl)cc2)CC1", "O=C(CCc1nnccc1Cl)Nc1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nsc2ccccc12", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nnc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)s1", "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "Cc1nnc(NC(=O)c2nnc(-c3cccc(Cl)c3)s2)s1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ncccc2Cl)CC1", "CC(C)c1ccc(C(=O)N2CCN(c3ccncc3)CC2)cc1", "O=C(Nc1nsc2c1CCCC2)c1nnn(-c2ccccc2)n1", "O=C(NC1(c2ccc(Cl)cc2)CC1)c1ccc(Cl)nc1Cl", "O=C(Nc1nc2ncccc2s1)c1cnn(-c2ccccc2)n1", "Cc1nc(CNc2nnc(-c3ccc(Cl)cc3)n2C)c(C)s1", "Cc1nnc(NC=O)s1", "O=C(Nc1nc2ccncc2s1)c1ccc(-c2nn[n-]n2)cc1", "CN1CCN(c2ccc(NC(=O)C3CCSCC3)cc2)C1=O", "Cc1csc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)n1", "Cc1ccc(C(=O)N2CCN(C(=O)c3csnn3)CC2)cn1", "O=C(c1ccc(Cl)nc1)N1CCN(C(=O)c2csnn2)CC1", "CC(C)c1ccc(Nc2nnc(-c3ccc(Cl)cc3)s2)cc1", "Clc1ccc(N2CCC(CNc3ncc(Br)cn3)CC2)cc1", "CN1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2)CC1", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ccc(-c2nnc3c(n2)CCN(C(=O)c2ccc(Cl)cn2)C3)cc1", "C[C@@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccnc(Cl)n2)CC1", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc(C)c1C", "O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1"], "t_gen": 40.668, "t_surrogate": 0.0, "t_oracle": 40.668, "t_ddpp": 5.633, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2200, "cumulative_ddpp_steps": 4400, "wall_sec": 4116.849, "elapsed_sec": 46.301}
{"epoch": 88, "f_star": 0.9744882583618164, "n_oracle_calls": 11036, "epoch_fa_scores": [-1.6171056032180786, -0.8570559024810791, -0.8048909902572632, -1.0431925058364868, -1.0714144706726074, -1.5507124662399292, -1.0220140218734741, -1.301964521408081, -1.8037139177322388, -1.6366503238677979, -1.028504490852356, -1.07249915599823, -1.347340703010559, -1.3194220066070557, -0.4728589355945587, -0.8928998708724976, -0.8817354440689087, -0.6479364633560181, -0.9097138047218323, -0.8852013945579529, -0.8720479011535645, -1.0032153129577637, -0.6942238211631775, -0.7068309187889099, -0.46475082635879517, -0.500929057598114, -0.4176445007324219, -0.5730036497116089, -0.7911056876182556, -1.027754545211792, -1.2887784242630005, -0.8428353667259216, -1.8171831369400024, -1.6882041692733765, -1.7397892475128174, -1.7816540002822876, -1.249511480331421, -0.8531454801559448, -0.8149000406265259, -1.729337453842163, -0.5981537699699402, -1.1346994638442993, -0.15192365646362305, -0.9831323027610779, -0.622085452079773, -0.8420011401176453, 0.08627062290906906, -0.7247456908226013, -0.8963724374771118, -0.8648134469985962, -0.8543168902397156, -0.806384265422821, -0.8827301859855652, -0.7427473664283752, -1.091836929321289, -0.4236224591732025, -0.8521732091903687, -1.6266041994094849, -0.8999154567718506, -0.6185109615325928, -0.9381449222564697, -1.496192216873169, -0.997907280921936, -0.570734977722168, -0.8990992307662964, -0.7359511852264404, -0.6917049884796143, -0.6846829652786255, -1.223365068435669, -1.3262046575546265, -1.369820475578308, -1.2432525157928467, -0.7402055263519287, -0.971535861492157, -0.3237755298614502, -0.995261013507843, -0.9988060593605042, -1.0712777376174927, -0.6590295433998108, -1.3898882865905762, -0.7406069040298462, -0.9707795977592468, -1.8081307411193848, -1.5516672134399414, -1.6485613584518433, -0.8932225108146667, -0.6517925262451172, -0.7630409002304077, -0.7376675009727478, -0.5187634229660034, -0.7557564973831177, -0.5042558312416077, -0.9608674049377441, -0.9772630333900452, -1.0830967426300049, -0.6147952675819397, -0.9109774827957153, -0.720819890499115, -1.1569546461105347, -0.9988886713981628, -0.9531777501106262, -0.8316270709037781, -0.5258461236953735, -1.0041033029556274, -0.8705027103424072, -1.0181379318237305, -1.6624727249145508, -1.7038509845733643, -0.6416596174240112, -0.7332009077072144, -0.5863994359970093, -0.9740563631057739, -1.0996750593185425, -1.0189623832702637, -0.7572547197341919, -0.878960371017456, -1.6365106105804443, -1.0896142721176147, -0.7846128940582275, -0.8370625376701355, -0.5512204170227051, -1.072226881980896, -0.2944833040237427, -0.795274555683136], "epoch_fa_smiles": ["Cc1ccc(N2CCN(CC(C)C)CC2)cc1", "Cc1ncc(C(=O)NC2CCC(c3ccccc3)CC2)c(C)n1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "CC(C)C(=O)N1CC[C@H](NC(=O)c2ccc(Cl)cc2)C1", "Cc1nnc(CC(=O)NC2(c3ccccn3)CCCC2)s1", "Cc1ccc(-c2nnnn2C)cc1", "Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)C1CCSCC1", "O=C(CC1CCCCC1)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccccc1Cc1ccccc1", "CCc1ccccc1CCOCc1nncs1", "O=C(Nc1nc2ccccc2s1)c1ccc(Cl)cc1", "c1cc(-c2nnc(-c3ccc(CN4CCCCC4)cc3)o2)ccn1", "CC(C)C(=O)Nc1ccc(C[NH+]2C[C@@H](C)OC[C@@H]2C)cc1", "O=C(NC1(c2ccc(Cl)cc2)CCCC1)[C@H]1CC12CCC2", "Cn1nnnc1C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)cc1", "CC(C)(Cl)CNC(=O)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "OC1(c2nc3ccc(Cl)cc3s2)CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ncncc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)nc1)N1CCC(Cc2ccc(Cl)cc2)CC1", "O=C(Nc1noc2ccccc12)c1ccc(-c2nn[n-]n2)cc1", "C[C@@H]1C[C@H](C(=O)[O-])[NH+](Cc2ccc(-c3nn[n-]n3)cc2)C1", "O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(Cl)cc2)nn1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)nc1Cl", "Cc1nnc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)s1", "O=C(C1CCN(c2ccc(Cl)cc2Cl)CC1)N1CCC[C@]2(CC[NH2+]C2)C1", "O=C(Nc1nc(C2CCCCC2)ncc1Cl)c1ccc(Br)cc1", "O=C(NC1CCN(c2ncncc2Cl)CC1)c1cncc(Cl)c1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "C[C@@H]1CN(Cc2ccc(Cl)cc2)CC[NH+]1Cc1ccccc1", "Nc1nc(Cl)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "Cc1ccc(Cc2ccccc2)cc1", "Clc1cnc2[nH]cnc2c1", "c1nc(N2CCSCC2)ns1", "CN1CCC(N2CCCCC2)CC1", "O=C(NCc1ccc(Cl)nn1)N1CCOC2(CCCC2)C1", "Cc1cnc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1", "O=C(N=C(O)c1cccc(C(F)(F)F)c1)Nc1cncc(Cl)c1", "Cc1ccc(CN2CCN(C)CC2)cc1", "CC(C)C(=O)Nc1ccc(Sc2ncc(Cl)cc2Cl)cc1", "Cn1cc(C(=O)NC2(c3ccc(Cl)cc3)CCCC2)nn1", "O=C(c1ccc2c(c1)CCCC2)N1CCN(c2ncc(Cl)cc2Cl)CC1", "O=C(NC1CC2(CCC2)C1)c1ccc(-c2nn[n-]n2)cn1", "Sc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1Cl", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2nccnc2F)CC1", "C[C@H]1[C@@H](c2ccc(Cl)cc2)CCN1C(=O)c1cc(Cl)c(Cl)cc1Cl", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "O=C([O-])C1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ccccc2Cl)CC1", "CC(C)C[NH+]1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)nn1", "NC(=O)c1ccc(NC(=O)c2cnc(Cl)c(Cl)c2)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1", "CC[NH+]1CCN(c2ccc(NC(=O)C(C)C)cc2)C[C@H]1C", "CC(C)C(=O)N1CCN(c2c(-c3ccc(Cl)cc3)nnn2C)CC1", "CC(C)C(=O)N[C@H](C)c1ccc(-c2ccc(F)cc2)nn1", "CCNC(=O)c1ccc(NC(=O)C(C)C)cc1", "c1ccc(CSc2nnc(-c3ccccc3)c3ccccc23)cc1", "C[C@H]1CCc2nc(C(=O)NCc3ccccc3Cl)sc2C1", "Cn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2cnccc21", "CC1CC[NH+](Cc2ncccc2Cl)CC1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "O=C(Nc1nnc(-c2ccc(Cl)s2)s1)c1ccc(Cl)cc1", "Cc1cnc(C(=O)N2CCC[C@H](Cc3ccccc3)C2)c(C)n1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccnnc3Cl)cc2)CC1", "O=C(NCc1ccnc(Cl)c1)c1cc2ccc(Cl)cc2s1", "Cc1nc(-c2ccc(OCC3CCCC3)cc2)nc(C)c1Cl", "C[C@]1(CC2CCCC2)CCN(C(=O)c2ccc(Cl)cc2)C1", "Oc1ccc(Cl)cc1-c1ccc(Cl)cc1", "Cc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1ccccc1-c1nnc(CC2CCCCC2)s1", "Cn1ncc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cn2)n1", "CC1CN(C(=O)CNC(=O)c2ccnc(Cl)c2)CCS1", "Cc1cccc(C(=O)N2CCC(c3ccc4ccc(Cl)cc4n3)CC2)n1", "COc1ccc(N2CCN(C(=O)c3ccc(F)nc3)CC2)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "O=C(Cn1nnc2ccccc21)NCc1ccc(Cl)cc1", "Cc1nnc(SCc2ccc(Cl)cc2)c(-c2cccnc2)n1", "c1cc(-c2nn[n-]n2)ccc1C[NH2+]CC1CCCC1", "CN(C)c1cccc(C(O)=NC(=O)c2ccc(-c3nn[n-]n3)cc2)c1", "O=C(N=C(O)c1cccc(Sc2ccccc2)c1)c1ccc(Cl)cc1", "CN1CCN(c2ccccc2)CC1", "CC(c1ccccc1)c1cccc(N2CCOCC2)c1", "O=C(c1ccc(Cl)cc1)N1CCCCC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)cn1", "Cc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)nn2)nn1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1n[nH]c2c1CCCC2", "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)nn2)CC1", "O=C(NC1CCN(C2CCCCC2)CC1)c1ncc(Cl)cc1Cl", "NS(=O)(=O)c1ccc(N2CCN(C(=O)C3CCCCC3)CC2)nc1", "CC(=O)N1CCN(C(=O)c2cnc(-c3ccccc3)s2)CC1", "CCC1CCN(C(=O)c2ccc(-c3cc[n+]([O-])cc3)cc2)CC1", "CCc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n(C)n1", "CC(C)C(=O)NCc1ccc(-c2ccc(Cl)cc2Cl)cc1", "CC(C)C(=O)NCCc1nnc(-c2ccc(Cl)cc2)n1C", "CC(C)C(=O)N1CCN(Cc2ccc(C3CC3)cc2)CC1", "O=C(NC1(c2ccccn2)CCCC1)c1cnc2cccnn12", "C[NH+]1CCN(C(=O)C2CC[NH+](Cc3ccccc3Cl)CC2)CC1", "Cc1ncncc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)nc1", "O=C(Cc1ccc(Br)cc1)NCc1nnc2ccccn12", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "CS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccncc3)CC2)nc1", "Cc1ccc(Cl)cc1N1CCOCC1", "Clc1ccc(CN2CCCCCC2)cc1", "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)nn1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "Cc1nonc1-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "CC1CCN(C(=O)c2ccc(C[NH+]3CCSC[C@H]3C)cc2)CC1", "Cc1csc(Cc2ccc(C(=O)N3CC[C@H]([NH3+])C3)cc2)n1", "CC(C)C(=O)Nc1ccc(-c2nnc(C(C)C)n2C)cc1", "CSc1ccc(-c2ccc(NC(=O)C(C)C)c(Cl)c2)cc1", "CC(=O)NC1(c2ccc(Cl)cc2)CCCC1", "Cn1ncc(C(=O)NC2(c3ccc(Cl)cc3)CCCC2)n1", "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(Cl)cn1)N1CCN(c2ccccc2Cl)CC1", "Cc1ccnc(C(=O)NCc2nc3ccc(Cl)cc3s2)n1", "O=C(c1nnc(SCC2CC2)s1)N1CC[NH2+]CC1", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "O=C(c1cccnc1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1"], "t_gen": 41.32, "t_surrogate": 0.0, "t_oracle": 41.32, "t_ddpp": 5.184, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2225, "cumulative_ddpp_steps": 4450, "wall_sec": 4163.355, "elapsed_sec": 46.505}
{"epoch": 89, "f_star": 0.9744882583618164, "n_oracle_calls": 11160, "epoch_fa_scores": [-0.9458677768707275, -1.0172051191329956, -0.9445585012435913, -0.5637797713279724, -0.7910496592521667, -0.9026263356208801, -0.9249704480171204, -0.9068072438240051, -0.5673620700836182, -0.6133008003234863, -0.9646831750869751, -1.1517196893692017, -1.1301649808883667, -1.4038963317871094, -1.231020212173462, -1.0431522130966187, -1.1449099779129028, -0.706412672996521, -1.1336263418197632, -0.5123088955879211, -0.819312334060669, -0.9268438816070557, 0.06767110526561737, -1.1088787317276, -0.7952883839607239, -0.8029699325561523, -0.7599043250083923, -0.5288914442062378, -1.0313520431518555, -0.9732424020767212, -0.7527922987937927, -0.6422836780548096, -0.4007764160633087, -0.5995083451271057, -0.5679478645324707, -0.32328352332115173, -0.8942392468452454, -1.1426653861999512, -0.9564223289489746, -0.8017369508743286, -0.7777203321456909, -0.8916898369789124, -0.3940669000148773, -0.8106096386909485, -0.6025145053863525, -0.6057329177856445, -0.6474153399467468, -0.6035052537918091, -0.5177980065345764, -0.7481540441513062, -1.1402491331100464, -0.35550081729888916, -1.121254563331604, -1.4546550512313843, -0.5722941160202026, -0.7989593148231506, -1.9553375244140625, -0.6824402213096619, -5.0, -0.9210012555122375, -0.7832260131835938, -0.6830933094024658, -0.858954131603241, -1.3906418085098267, -0.8832150101661682, -0.7019873857498169, -0.8248587250709534, -0.7529967427253723, -1.0486600399017334, -0.524622917175293, -1.1518105268478394, -0.7729855179786682, -0.9084179997444153, -0.9358843564987183, -1.1271861791610718, -1.0731607675552368, -0.7238835096359253, -0.8832964897155762, -0.575721025466919, -0.8667051196098328, -0.9317054748535156, -0.8738076686859131, -0.5872655510902405, -0.2751406133174896, -0.3918387293815613, -0.3443412482738495, -0.6296547055244446, -0.3851352035999298, -1.0287832021713257, -0.8995795249938965, -0.6943285465240479, -0.6998947858810425, -0.8427695035934448, -1.527791976928711, -0.5961961150169373, -0.5452033877372742, -0.8835975527763367, -0.8574978113174438, -2.0499048233032227, -1.0006163120269775, -0.8429523706436157, -0.4081614911556244, -1.185581922531128, -0.7038211226463318, -0.5878416299819946, -0.06350722163915634, -0.6029236316680908, -0.4458601772785187, -0.20670410990715027, -0.7394351959228516, -0.7786272764205933, -0.6323525905609131, -0.6005362272262573, -0.642557680606842, -0.30721092224121094, -0.9131672978401184, -0.7945225238800049, -0.6283357739448547, -0.6839625239372253, -0.7863307595252991, -0.729974627494812, -1.1768442392349243, -0.8850313425064087, -0.8039583563804626], "epoch_fa_smiles": ["C[NH+]1CCN(c2ccc(C(=O)Nc3ncccc3Cl)cc2)CC1", "O=C(Cc1ccc(N2CCOCC2)cc1)Nc1nccnc1Cl", "O=C(c1ccc(Cl)cc1)[C@H]1CCCN(C(=O)c2ccn[nH]2)C1", "Cc1nnc(N2CC[NH+](Cc3nc(C(=O)[O-])ns3)CC2)s1", "O=C(c1noc(Cc2ccc(Cl)c(Cl)c2)n1)N1CCCC1", "CC(=O)N1CCN(C(=O)c2cccc(-c3nn[n-]n3)c2)CC1", "COc1ccc(Cn2c(S)nnc2-c2ccc(Cl)cc2)cc1", "C[C@H](c1ccccn1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "Cc1nsc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)n1", "O=C(Nc1nnc2n1CCCC2)c1ccc(-c2nn[n-]n2)cc1", "CCc1cnc(C[NH+]2CCN(C(=O)C3=CCSCC3)CC2)s1", "c1ccc(Sc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1", "CN(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cn1", "O=C(NC1CCCCC1)C(=O)N1CCC(c2ccccc2)C1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "C[C@@H](C(=O)Nc1ccc(C2CCSCC2)cc1)[NH+]1CCSCC1", "CCSc1ccc(CNc2ccc(Cl)cc2Cl)cc1", "O=C(Nc1ccc(Cl)cc1)C1(c2ccc(Cl)cc2Cl)CC1", "O=C(CCN=C(O)c1cncnc1)Nc1ccc(N2CCCC2=O)cc1", "CC(C)C(=O)c1ccc(N2CCN(c3nc4ccccc4s3)CC2)cc1", "Clc1ccc(-c2cccc(NCc3ccc(Br)cn3)n2)cc1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)nn3)cc2)CC1", "Clc1ccc(-c2nnc(N3CCN(c4nnc5n4CCCC5)CC3)s2)cc1", "CC1CCN(C(=O)Nc2ccc(N3CCSC3=O)cc2)CC1", "Clc1ccc(OCC2CCN(c3ncc(Cl)cn3)CC2)nc1", "COc1ccc(Cn2c([S-])nnc2-c2ccc(Cl)cc2)cc1", "O=C(c1cccc(Cl)c1)N1CC[NH+](Cc2ncccc2Cl)CC1", "O=C(NC1CCN(c2ncnnc2Cl)CC1)c1ccc(Cl)cc1", "C[C@H]1C[C@H](C(=O)Nc2ccc(-c3ccccn3)cc2)CC[NH+]1C", "CC(C)CNCc1cn(-c2ccc(Cl)cc2)c2ccccc12", "CC1(C)COc2ccc(C(=O)Nc3nc4ccccc4s3)cc2C1", "Cc1ncc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)s1", "CC(C)[NH+]1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2Cl)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cc2ncccc2s1", "c1cc(Nc2ccc(N3CCSCC3)nn2)ncc1-c1nn[n-]n1", "Clc1cc(Cl)c(-c2ccc(NCc3nncs3)cc2)cc1Cl", "O=C(Nc1ccccc1Cl)C(=O)N1CCC[C@H]1c1nccs1", "CCOCC1CC[NH+](Cc2ncc(Cl)cc2Cl)CC1", "COc1ccccc1C(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "O=C(c1ccc(Cl)cc1Cl)N1CCCC[C@H]1Cc1ccccn1", "c1cnc(Sc2ccc(-c3nc(-c4ncccn4)no3)cc2)nc1", "Clc1ccccc1[C@H]1CCC[NH+]1Cc1nnc(-c2ccccc2)o1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "Clc1ccc(C[NH+]2CCN(c3nnc(C4CC4)s3)CC2)cc1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1ccccn1", "C[NH+]1CCN(c2nnc(CSc3cc(Cl)ccc3Cl)o2)CC1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncncc1Cl", "O=C(Nc1ncccc1Cl)C1CCN(c2ccc(Cl)cn2)CC1", "CSc1cccnc1N1CCN(C(=O)c2ccc(Cl)nn2)CC1", "O=C(c1ccc(Cl)nc1Cl)N1CCN(Cc2ccccc2)CC1", "Clc1ccc(C[NH+]2C[C@@H]3C[C@H]2C[NH+]3Cc2ccccn2)cc1", "C[C@H](C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1", "O=C([C@H]1C[C@H]1c1ccccc1)N1CC[NH+](C2CCSCC2)CC1", "C[C@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)C1CCOCC1", "O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(-c2nn[n-]n2)cn1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1c[nH]c2ccccc12", "Cc1ccc(Cl)cc1", "Cc1nnc(C[C@@H]2CCCN2C(=O)c2ccc(Cl)cn2)s1", "c1cc2ccc1C[NH+]1CCN2CC1", "c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCN(C2CCCCC2)CC1", "O=C(c1nccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(NC[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(Cl)c(Cl)c1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ncccc3Cl)cc2)CC1", "CCOc1ccc(CNc2cc(Cl)ccc2Cl)cc1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(Br)ccc1Cl", "C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1", "Cc1nnccc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "CCN1CC[NH+](Cc2ccc(-c3nc4ncccc4s3)cc2)CC1", "Cc1ccnc(N2CCC([NH2+]Cc3cccc(Cl)c3)CC2)c1", "O=C(Nc1cccnn1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "C[C@@H]1CCC[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "O=C(c1nccnc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Clc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)o2)cc1", "Sc1nnc(-c2ccc(SC3CC3)cc2)n1-c1ccccc1", "CC(=O)N1CCN(C(=O)CSc2cccc(Cl)c2)CC1", "O=C(Nc1ccc(N2CCSCC2=O)cc1)N1CCSCC1", "CC(C)CN1CCN(C(=O)c2ccc(-c3nn[n-]n3)nc2)CC1", "O=C([O-])C1CCN(C(=O)c2ccc(-c3nn[n-]n3)cn2)CC1", "CCCN=C(O)N1CCCN(Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "Clc1ccccc1-c1nnc(C[NH+]2CCN(C3CCCC3)CC2)o1", "CC(=O)N1CCN(C(=O)c2ccccc2-c2nn[n-]n2)CC1", "CC(C)c1ccccc1C(=O)N1CCN(c2cccnn2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "Cc1cc(Cl)cnc1NC(=O)c1ccc(-c2nn[n-]n2)cc1Cl", "C[NH+]1CCN(c2nnc(SCc3ccc(Cl)cc3Cl)s2)CC1", "CCC(CC)C(=O)N1CCCN(c2nnc(-c3ccc(Cl)cc3)s2)CC1", "C[NH+]1CCN(c2nnc(SCc3ccc(Cl)cc3Cl)o2)CC1", "CCc1nnc(N2CCCCC2)n1C[C@@H](O)c1ccc(Cl)cc1Cl", "CSc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "O=C(c1ncc(Cl)cc1Cl)N1CC[NH+](Cc2ccncc2)CC1", "CN1CC[C@@H](NC(=O)Nc2ncc(Cl)cc2Cl)CC1=O", "O=C1CSc2ccc(C(=O)N3CCCC[C@@H]3c3ccccc3)cc2N1", "O=C(Nc1ccncn1)N[C@@H]1C[C@@H]1C1CCCC1", "Cc1cnc(N2CCC[C@H](C(=O)Nc3nnc(C)s3)C2)s1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)ns2)s1", "c1cc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cn3)CC2)ccn1", "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)nc3)CC2)nc1", "CCOc1ccccc1", "CC(C)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1", "C[NH+](C)C1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "CCN=C(O)N1CCCN(Cc2nnc(-c3ccc(Cl)cc3Cl)o2)CC1", "COc1ccnc(NC(=O)c2ccc3c(c2)C[C@@H](C)C3)c1", "O=C(Nc1ccccn1)C1CCN(c2ncc(Cl)cc2Cl)CC1", "C[NH+](C)C1CCN(Cc2nc(-c3ccc(Cl)cc3)ns2)CC1", "Clc1nc(Cl)c(Cl)c(NCc2nc(-c3ccccc3)ns2)n1", "Cc1cnc([C@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)s1", "Cc1nnc(NC(=O)N2CCC(c3ncc(Cl)s3)CC2)s1", "Clc1ccc(-c2nsc(CSc3ccc(Cl)cc3Cl)n2)nc1", "Cn1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cn1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cn3)CC2)nc1", "O=C(c1ccc(Cl)nc1)N1CC[NH+](Cc2ncccc2Cl)CC1", "Cc1cnc([C@H]2CCCN(C(=O)Nc3nnc(C)s3)C2)s1", "Cc1cnc(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3)CC2)s1", "Cc1cc(Cl)c(Cl)cc1NCc1nc(C2CCCCC2)ns1", "c1cncc(Cc2nc(-c3ccc(N4CCCCC4)cc3)ns2)c1", "c1cnc(-c2ccc(Nc3ccc(-c4nn[n-]n4)cn3)nc2)nc1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1csc2cnccc12", "Clc1ccc(C[NH2+]C2CCN(c3ncc(Cl)cn3)CC2)nc1", "CC(C)(C(=O)NCc1ncccc1Cl)c1ccccc1Cl", "c1ccc(-c2nsc(C[NH+]3CCN(c4cccnn4)CC3)n2)nc1", "c1cnc(-c2nc(-c3ccncc3)ns2)nc1", "O=C(Nc1ccc2c(c1)OCO2)c1ccc(-c2nn[n-]n2)nc1", "c1cc(N2CCCCC2)nnc1C1CC[NH+](Cc2nn[n-]n2)CC1"], "t_gen": 45.609, "t_surrogate": 0.0, "t_oracle": 45.609, "t_ddpp": 4.297, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2250, "cumulative_ddpp_steps": 4500, "wall_sec": 4213.262, "elapsed_sec": 49.906}
{"epoch": 90, "f_star": 0.9744882583618164, "n_oracle_calls": 11284, "epoch_fa_scores": [-1.0088430643081665, -1.8166123628616333, -0.7812795042991638, -1.3696744441986084, -0.7527908682823181, -0.511223554611206, -1.3459904193878174, -1.4625390768051147, -1.8325613737106323, -1.323566198348999, -0.6969794034957886, -1.8651835918426514, -1.3691439628601074, -1.8231844902038574, -1.173011064529419, -1.5871673822402954, -0.4360946714878082, -0.9025931358337402, -1.8227415084838867, -1.8289740085601807, -0.4653306007385254, -0.6153901219367981, -0.7018011212348938, -0.774137020111084, -1.3164291381835938, -0.8670836687088013, -1.5970735549926758, -1.0755821466445923, -2.165278434753418, -1.674572229385376, -1.7136170864105225, -0.641864001750946, -0.6046216487884521, -0.6137053370475769, -0.8873000144958496, -0.6301443576812744, -0.5766406059265137, -2.0153608322143555, -0.9605507254600525, -0.6739261746406555, -0.5335959196090698, -1.4326446056365967, -1.0137271881103516, -1.0378354787826538, -0.8222736120223999, -0.8432532548904419, -0.34041887521743774, -0.6091521978378296, -1.0296283960342407, -0.6195529699325562, -1.481382131576538, -1.938481330871582, -1.6683441400527954, -1.2087624073028564, -1.0283050537109375, -0.9906414151191711, -0.9683589935302734, -0.4744844436645508, -0.750738263130188, -0.7816169857978821, -1.701629400253296, -0.5609788298606873, -1.070047378540039, -1.3301984071731567, -0.6631290912628174, -1.2621541023254395, -1.8061715364456177, -1.6319332122802734, -0.7616012096405029, -0.6785107254981995, -0.837006151676178, -1.6924633979797363, -2.5206708908081055, -1.4172561168670654, -0.7989347577095032, -0.7390893697738647, -0.5476562976837158, -0.6180367469787598, -0.5002360343933105, -0.703999936580658, -0.8470718264579773, -0.6889408230781555, -0.6732109189033508, -1.3213287591934204, -0.694223940372467, -0.8361298441886902, -0.7204797863960266, -0.7179601192474365, -0.9890098571777344, -0.6184728145599365, -0.911531388759613, -0.6927958726882935, -0.6346167922019958, -0.9988918900489807, -0.8656580448150635, -1.76671302318573, -1.6628540754318237, -1.746893048286438, -0.6788082718849182, -0.34895944595336914, -1.6622378826141357, -0.6557749509811401, -1.9078742265701294, -0.5073406100273132, -0.8226107954978943, -0.9475005269050598, -1.8649027347564697, -1.7546347379684448, -0.7097052931785583, -0.7769131064414978, -1.6941368579864502, -0.9051316380500793, -0.6212595701217651, -0.6519303321838379, -0.8010319471359253, -0.6578444242477417, -0.5263471603393555, -0.6102124452590942, -0.891173243522644, -0.5794358849525452, -1.065475583076477, -0.6592369079589844, -0.8001469373703003, -1.7603825330734253], "epoch_fa_smiles": ["CC(C)(C)C(=O)N1CC[C@@]2(CCCC[NH+]2Cc2ccc(Cl)cc2)C1", "Nc1ccc(-c2ccccc2)cc1", "O=C1CCN(c2cnn(-c3ccc(Cl)c(Cl)c3)c2)CC1", "NC(=O)c1ccc2[nH]c(=S)sc2c1", "Cc1nc2c(s1)CCN2C(=O)Nc1ccc(C(C)C)cc1", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1cccnc1Cl", "Clc1ccc(CN2CCNCC2)c(Cl)c1", "O=C(c1ncccc1Cl)N1CC[NH2+]CC1", "CCC[NH+](C)CCC(C)CC1CC1", "O=C([O-])C1CCN(C(=O)COc2ccc(Cl)cc2)CC1", "C[NH+]1CCC(NC(=O)[C@H]2CCCN(c3ncc(Cl)cn3)C2)CC1", "CSc1ccc(C(N)=O)cc1", "CCNC(=O)c1ccc(Cl)c(Cl)c1", "c1cnnc(N2CCCCC2)c1", "O=C(NC[C@@H](O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1", "Cn1ncc2cc(Cl)cnc21", "Cn1nnnc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)cc1", "Cc1nnc(-c2cccc(NC(=O)[C@@H]3CC[NH+](C)C3)c2)s1", "C[NH+]1CCN(c2ccccc2)CC1", "O=C1CCN(c2ccccc2)CC1", "O=C(Nc1ncccc1Cl)C1CCN(c2ccc(Cl)nn2)CC1", "Cc1nnc(NC(=O)c2nnnn2-c2ccc(Cl)cc2)s1", "O=C(Nc1nsc2ccccc12)c1cccc(-c2nn[n-]n2)c1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1ccc2nncn2n1", "Cc1nnc(N2CCC(N)CC2)s1", "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ccc(Cl)cc2)CC1", "CN1CC[NH+](Cc2ccc(Cl)cn2)CC1", "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1", "C1C[NH2+]CCN1", "Clc1ccc(CN2CCNCC2)nc1", "O=C1CCN(c2cccc(Cl)c2)C1", "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)nn1", "O=C(Nc1ccc(Cl)nn1)C1CCN(c2ncccc2Cl)CC1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nc1", "O=C(NC1CC[NH+](C2CCCC2)CC1)c1nc2ccccc2s1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC(C2CC[NH2+]CC2)CC1", "COc1ccc(CNc2nc3ccc(Cl)cc3nc2C#N)cc1", "O=C(O)c1ccccc1", "CC(C)(C)C[NH2+]C1CCN(C(=O)c2ccc(Cl)cn2)CC1", "O=C(c1ccc(Cl)cn1)N1CCC(Oc2ncncc2Cl)CC1", "Clc1ccc(CCc2nc(-c3ccc(Cl)cc3Cl)no2)nc1", "CC(C(S)=NNC(N)=O)c1ccc(Cl)cc1", "CCSC1CN(Cc2nnc(C3CCCCC3)s2)C1", "CCc1ccc(-n2c(C)nnc2[C@@H]2CCCCN2)cc1", "Cc1nnc(NC(=O)Cc2cccc(-c3nn[n-]n3)c2)s1", "Cc1cc(C(=O)Nc2cn(-c3ccc(Cl)cc3)nn2)n[nH]1", "O=C(c1ccc(Cl)nn1)N1CCC(Nc2nccnc2Cl)CC1", "CCCC1CCN(C(=O)C(=O)Nc2ccc(Cl)nc2Cl)CC1", "O=C(CNc1ccccc1Cl)N1CCC(c2cccnc2)CC1", "O=C(Nc1ccc(Cl)cc1)C1CCN(c2nccnc2Cl)CC1", "COc1cc(NCc2ccc(SC)cc2)ccc1C", "COc1ccccc1CN", "O=C1NC2CCN(CC2)C1=O", "CC[C@H](C)C(=O)NC1CCC(NC(=O)C(C)(C)C)CC1", "O=C(Nc1ccccc1)C(=O)N1CCC(c2nnns2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "Cc1cnc(NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "Cc1nnc(N2CCC(NC(=O)c3cnc(Cl)s3)CC2)s1", "CC1CC[NH+](CC2CCN(C(=O)c3ncccc3Cl)CC2)CC1", "O=C([O-])[C@@H]1CCC[NH+](CC2CCN(c3ncncc3Cl)CC2)C1", "F[C@H]1CCC[C@H]([NH2+]CC2CCCCC2)C1", "Cc1nsc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C1CCCN1c1ccc(-c2ccnc3ccccc23)cc1", "c1cc2c(nc1N1CCNCC1)CCCC2", "O=C1CCN(c2cnn(-c3ccc(Cl)c(Cl)c3)n2)CC1", "O=C1CCC(C2CCC(N3CCNCC3)CC2)C(O)=NO1", "O=C(c1ccccc1)N1CCOCC1", "NC1=CC=C2CCSCCCCC(C=C1)CC2", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "CSc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "C1=C[NH+]2CC1=CC=C1CC[NH2+]CCC(C1)Cc1ccccc1C2", "O=C(NCC1C[NH2+]C1)[C@@H]1CC12CCCCC2", "C", "C1=CC2CCN3CCNCCC(=CC=C1CN2)C3", "C[C@H](Oc1ncccc1Cl)C(=O)N1CCC(c2nn[n-]n2)CC1", "Cc1ccc(NC(=O)N2CCC(c3ccccc3Cl)CC2)nn1", "C[C@H]1CCCC[C@H]1NC(=O)C1CCN(c2ccc(Cl)nn2)CC1", "Clc1ccc(OCC2CCN(c3ncc(Cl)nn3)CN2)nc1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nn1", "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)CC1", "CCCC(=O)NC1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "Cn1ncnc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)c(Cl)c1", "O=C(c1cccnn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(O)C(=O)Nc1ccc(Sc2ccc(Cl)cc2)cc1", "CC(C)C(=O)NC1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "Cc1csc(-c2noc(CC3CC[NH+](CC(C)C)CC3)n2)n1", "CC(C)C(=O)N1CCC([NH2+]Cc2ccc(Cl)cc2Cl)CC1", "Cc1cnc(N2CCC(CNc3ccc(Cl)cn3)CC2)nn1", "CCCCC(=O)NC1CCN(C(=O)c2ccc(Cl)nn2)CC1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl", "Clc1ccc(-c2nnc(C[NH+]3CCC(C4CC4)CC3)o2)cc1", "O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(Cl)cc2)nn1", "CC(C)C1CCN(C(=O)C(=O)Nc2nnc(Cl)s2)CC1", "O=C(NC1CCCCC1)C(=O)N1CCC(c2nn[n-]n2)CC1", "O=C(c1ccccc1)N1CCN(C(=O)c2cnc(Cl)s2)CC1", "Cc1ccc(N2CCCNCC2)cc1", "C[C@@H]1C[NH2+]CCN1c1ccc(NC=O)cc1", "O=CNc1ccc(N2CCOC2=O)cc1", "Cc1ccnnc1NC(=O)c1ccc(-c2ccc(Br)cc2)nc1", "Cn1nnnc1C(=O)NC1CCN(c2cc(Cl)ccc2Cl)CC1", "NC(=O)c1ccc(N2CCOC2=O)nc1", "O=C(Nc1n[nH]c2ncccc12)c1ccc(-c2nn[n-]n2)cc1", "Nc1ccc(CCl)cc1", "Cc1nn(-c2ccccc2Cl)nc1NC(=O)c1ccc(Cl)cc1", "Nc1ccc(Sc2nc3ccc(Cl)nc3s2)cc1", "Nc1ccc2nc(Cc3ccc(Cl)cc3)sc2c1", "c1ccc(-c2nn[n-]n2)cc1", "Nc1ccc(N2CCCC2=O)cc1", "O=C(NC1CCN(c2cccnn2)CC1)c1ccc(Cl)cc1Cl", "O=C(c1cnccn1)N1CCC(Oc2ccc(Cl)cc2Cl)CC1", "CCN1CC[NH+](Cc2ccccc2)C[C@H]1C", "CCNc1nc(Cl)nc2ccc(Cl)cc12", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "O=C(NC1CCN(c2ncncc2Cl)CC1)c1ccc(Cl)cc1", "CC(C)(C)c1nnc(N2CCC(Nc3ccccn3)CC2)s1", "O=C(NC1CCN(c2ncncc2Cl)CC1)c1ccc(Cl)cc1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1cnccn1", "O=C(Nc1ncccc1Cl)C1CCN(c2ccc(Cl)cn2)CC1", "CC1CC[NH+](CC2CCN(C(=O)c3cccnc3F)CC2)CC1", "O=C(c1ncc(Cl)cc1Cl)N1CCC(C[NH+]2CCCCC2)CC1", "NC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ncncc2Cl)CC1", "O=C1CC(N=C(O)c2ccc(F)cc2Cl)CCN1c1ccccc1", "Clc1ccccc1-n1cccn1"], "t_gen": 42.247, "t_surrogate": 0.0, "t_oracle": 42.247, "t_ddpp": 5.568, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2275, "cumulative_ddpp_steps": 4550, "wall_sec": 4261.078, "elapsed_sec": 47.815}
{"epoch": 91, "f_star": 0.9744882583618164, "n_oracle_calls": 11408, "epoch_fa_scores": [-2.5096163749694824, -1.8759886026382446, -1.9563370943069458, -1.984948754310608, -2.216959238052368, -2.5206708908081055, -1.6158130168914795, -1.691583514213562, -2.15362811088562, -0.31136083602905273, -1.0635757446289062, -1.5990866422653198, -2.1327316761016846, -2.0813095569610596, -2.133901596069336, -2.0229742527008057, -1.9592870473861694, -2.059473991394043, -1.978005051612854, -1.9106976985931396, -1.0678112506866455, -1.8462035655975342, -1.1300705671310425, -2.203334331512451, -0.8803717494010925, -1.0976390838623047, -2.5206708908081055, -1.685397982597351, -1.3833781480789185, -1.628279685974121, -0.9859908819198608, -1.8558250665664673, -2.1005334854125977, -1.9144196510314941, -2.161320686340332, -1.893837809562683, -2.2088897228240967, -1.9708162546157837, -1.8290777206420898, -2.4175148010253906, -1.9554451704025269, -2.0708515644073486, -1.7510254383087158, -2.1263439655303955, -1.9101029634475708, -1.6976794004440308, -2.3491110801696777, -0.7504767179489136, -1.4202446937561035, -2.3368029594421387, -2.078765630722046, -1.0599193572998047, -1.111066460609436, -1.0514276027679443, -1.9629359245300293, -1.8977450132369995, -1.9561307430267334, -1.7413394451141357, -2.030008554458618, -1.9970377683639526, -0.9085829854011536, -5.0, -1.7432396411895752, -2.5206708908081055, -1.5619916915893555, -2.064837694168091, -2.216959238052368, -0.40208902955055237, -1.7820355892181396, -1.1049294471740723, -1.96832275390625, -0.9769118428230286, -1.598514437675476, -1.9956653118133545, -2.043943405151367, -1.857841968536377, -1.9112614393234253, -2.1046042442321777, -2.0856335163116455, -1.6563271284103394, -2.397270917892456, -1.987414002418518, -2.5206708908081055, -1.764654517173767, -2.1208481788635254, -1.537774682044983, -2.001701831817627, -1.2711151838302612, -2.5096163749694824, -0.8483495712280273, -2.5096166133880615, -2.04361629486084, -2.5206708908081055, -1.551573634147644, -2.1764791011810303, -1.9215757846832275, -1.8924230337142944, -1.939616322517395, -5.0, -2.1764791011810303, -1.2193025350570679, -2.014742612838745, -2.1449971199035645, -1.6663748025894165, -1.917458415031433, -2.361722707748413, -1.9527833461761475, -1.91008722782135, -1.7904555797576904, -1.0658341646194458, -1.932516098022461, -2.1607463359832764, -2.1596508026123047, -2.3491110801696777, -1.320141077041626, -1.6060374975204468, -1.9135087728500366, -1.7391729354858398, -2.196218729019165, -2.3491110801696777, -1.999820351600647, -1.5609405040740967, -2.5206708908081055, -2.5206708908081055], "epoch_fa_smiles": ["N", "O=C(C1CCNC1)N1CCCC1", "CNCC1SN=C1C", "CC(C)C1CCCCO1", "c1ccccc1", "C", "O=C(C1CCCCCC1)N1CCN(CC2CC2)CC1", "C[NH+]1CCCC[C@H]1C[NH+]1CCN(C=O)CC1", "FC(F)F", "CC(C)[C@H]1CCCN(c2nnc(-c3ccnn3C)n2C2CC2)C1", "CCCCn1ccc(-c2cn(C3CC3)nn2)c1C", "COC(=O)c1ccc2ncccc(=O)c2c1", "C1CCCNCC1", "CC1CCCCN1", "CCOCCNC", "O=CNC[C@@H]1CCCCN1", "CC[NH+]1CCN(C=O)CC1", "O=CN1CCNCC1", "CNCCC1CCCCC1", "C#CCC1CCCCN1C", "NC(=O)c1cnc2c(C3CC3)n[nH]c2c1", "CCc1c[nH]c2ccccc12", "CCCCn1c(SC2CCNCC2)nnc1C1CC1", "O=CC1CC1", "CC(=O)N1C2CCC1CN(C(=O)C1(C)CC(C)(C)C1)C2", "Cc1cnc(C(=O)N2CCC(O)CC2)c(C)n1", "C", "C[C@H]1CCCC[C@@H]1[NH+]1CCN(C=O)CC1", "CC1CNC(Cc2ccccc2)C(C2CCCCC2)N1", "O=C1N(C2CCCCC2)CCC12CCCCC2", "O=C(NC1CC1)c1ccc(S(=O)(=O)c2cc([N+](=O)[O-])cs2)s1", "O=CNc1nccnc1Cl", "C1CCCCCCC1", "C[C@H]1CCCN1C(N)=O", "C1CNCCN1", "CC1(C)CC(C2C[NH2+]C2)C1", "OC1CCC1", "O=CCOC1CCCCCC1", "O=CN1[C@@H]2CCCC[C@H]1CC2", "C=O", "Brc1ccccc1", "O=CN1CCCCC1", "O=CNC1CCCC(C2CCOCC2)C1", "Cc1ccccc1", "CC1(C)CC(C(N)=O)C1", "CC1CCCCN1C(=O)c1ccccc1", "C1CC1", "Cc1cc(CN2CCC3(C4CCCCC4)CC3C2)nn1C1CC1", "Cc1nc(C[NH+]2CCCCC2)c(C)s1", "CCC", "O=CCCC1CCC1", "CC1(C2CCCCC2)CC[C@]1(O)C(=O)CN1CC[NH+](C2CCCCC2)CC1", "CNc1nnc([C@@H]2CCO[C@@H](C)C2)n1C1CC1", "CC(C)C1CCCN(c2nncn2C2CC2)C1", "COCC1CCCCN1C=O", "c1ccc2nccnc2c1", "CC(C)c1nnc[nH]1", "CNc1nnnn1C1CC1", "CCC(C)CCNC=O", "C[NH+]1CCN(C=O)CC1", "Cc1nc(C)c(N2CCN(C=O)CC2)c(C)n1", "Cc1cc([NH+]2[C@H]3CC[C@H]2CN(C(=O)C2(C)CC(C)C2)C3)cnn1", "c1ccc2c(c1)Cc1ccccc1-2", "C", "C1CCn2c(nnc2NC2CC2)C1", "CCCCCCCCC", "c1ccccc1", "c1ccc2c(c1)C[NH+](C1CC1)CCC21CC(CCc2nc3ccccc3s2)C1", "O=CCC1CCC(C2CCCCC2)C1", "CCN(C)c1nnc(-c2scnc2C)[nH]1", "c1ccc(C2CC2)nc1", "CC1=CC[C@@H](C(=O)N2C[C@H](C)C3(CCOCC[NH+](C4CC4)CC3)C2)CC1", "CCC(O)=NCCC1CCN(CC(=O)N2CCC2)CC1", "CCC1CCCN(C=O)C1", "Clc1ccccc1", "O=CN1CC[C@H]1Cc1ccccc1", "c1nnc2n1CCCC2", "C1C[NH+]2CCN1N2", "C[C@@H]1CCCNC1", "Sc1ncc2sccc2n1", "CN", "CCC(=O)N1CCCC1", "C", "CN1CCN(CNCCCC2CC2)CC1", "C1CC2(C1)CCC2", "CC(Nc1cccc(S)c1)C(O)=NC1CCCCC1", "c1nc2n(n1)CC2", "CC[C@@H]1CCC[C@@H]1NC(=O)c1ncsc1C", "N", "O=c1ccc2cccc(N3CCCN(c4ccncn4)CC3)c2[nH]1", "N", "O=CCCCC1CCC1", "C", "CCS(=O)(=O)c1nnc(CC(=O)NC)s1", "C1CC[NH2+]CC1", "FC(F)(F)C1CCC1", "CC(C)(C)CN1CCNCC1", "CCC(O)=NCCC(C)C", "CC1[C@H]2CCC(=O)N1C2", "C1CC[NH2+]CC1", "O=C(NCCC1CC1)c1n[nH]c2c1CCCC2", "c1nnc2n1CC2", "[NH3+]C1CCCC1", "c1nc2cc(C3CC3)ccc2s1", "C1CC[NH+](CC23CC(C2)C3)C1", "NC=O", "C1CNC[C@H](C2CC2)C1", "Cn1ccc(C2CC2)n1", "Sc1nnnn1C1CC1", "C[C@H](NC(=O)c1scnc1C1CC1)c1ncccn1", "NC1=C=C(C2CC2)C=C1", "C1CNCNC1", "C1CNCNC1", "C1CC1", "c1csc([C@@H]2CCCCN2c2nccnn2)c1", "Cc1nncc(-c2cccs2)n1", "c1ccc2scnc2c1", "Nc1nnc(C2CC2)s1", "c1nn[n-]n1", "C1CC1", "c1ccc(C2CC2)cc1", "C1CC1c1nnc(C2CC2)[nH]1", "C", "C"], "t_gen": 61.109, "t_surrogate": 0.0, "t_oracle": 61.109, "t_ddpp": 4.464, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2300, "cumulative_ddpp_steps": 4600, "wall_sec": 4326.652, "elapsed_sec": 65.573}
{"epoch": 92, "f_star": 0.9744882583618164, "n_oracle_calls": 11532, "epoch_fa_scores": [-2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055], "epoch_fa_smiles": ["C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C"], "t_gen": 36.922, "t_surrogate": 0.0, "t_oracle": 36.922, "t_ddpp": 4.538, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2325, "cumulative_ddpp_steps": 4650, "wall_sec": 4368.113, "elapsed_sec": 41.461}
{"epoch": 93, "f_star": 0.9744882583618164, "n_oracle_calls": 11656, "epoch_fa_scores": [-2.41433048248291, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -1.6143434047698975, -2.5206708908081055, -2.5206708908081055, -2.2245066165924072, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.2315585613250732, -2.2315585613250732, -2.5206708908081055, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.5206708908081055, -2.231558322906494, -2.2315585613250732, -2.2860050201416016, -2.2762856483459473, -2.5206708908081055, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.5206708908081055, -2.2315585613250732, -2.276285409927368, -2.01747465133667, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.2315585613250732, -2.2315585613250732, -2.5206708908081055, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -1.8176876306533813, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.231558322906494, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.5206708908081055, -2.1506855487823486, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.1506853103637695, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.231558322906494, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315587997436523, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732, -2.2315585613250732], "epoch_fa_smiles": ["CC", "C", "C", "C", "C", "CC1C=CC=CC=CC=CC=CC=C2C=CC=C2CC1", "C", "C", "CCCCC", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C", "C1CCCC1", "C1CCCC1", "C", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C", "C1CCCC1", "C1CCCC1", "C1CCC1", "CCCC", "C", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C", "C1CCCC1", "CCCC", "CCCC1CCCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C", "C", "C", "C1CCCC1", "C1CCCC1", "C", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "CN1CCN(C2CCCC2)CC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C", "CC1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "CC1CCCC1", "C", "C", "C", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1", "C1CCCC1"], "t_gen": 33.212, "t_surrogate": 0.0, "t_oracle": 33.212, "t_ddpp": 4.995, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2350, "cumulative_ddpp_steps": 4700, "wall_sec": 4406.321, "elapsed_sec": 38.207}
{"epoch": 94, "f_star": 0.9744882583618164, "n_oracle_calls": 11780, "epoch_fa_scores": [-2.165278673171997, -2.5206708908081055, -2.5206708908081055, -2.1644814014434814, -2.5206708908081055, -1.4228626489639282, -2.161320686340332, -2.2173659801483154, -1.8950337171554565, -2.098661422729492, -2.5206708908081055, -2.5206708908081055, -2.2860047817230225, -1.7695269584655762, -2.161320924758911, -2.049053430557251, -1.782348394393921, -2.0650312900543213, -1.4100333452224731, -5.0, -1.5832099914550781, -1.881787657737732, -2.5206708908081055, -1.8214415311813354, -1.9734113216400146, -2.5206708908081055, -1.8676742315292358, -2.1873066425323486, -1.2865304946899414, -2.2860047817230225, -2.5206708908081055, -2.5206708908081055, -1.6513288021087646, -1.8965879678726196, -1.7938109636306763, -2.086496353149414, -2.1613776683807373, -1.916014313697815, -2.216958999633789, -2.04394268989563, -1.360621452331543, -1.9028615951538086, -2.3491110801696777, -2.1613781452178955, -2.3491110801696777, -2.1599841117858887, -1.6784062385559082, -2.216959238052368, -2.1789982318878174, -1.9851773977279663, -2.2516565322875977, -1.2108861207962036, -2.14447283744812, -2.5206708908081055, -2.0877740383148193, -2.0618371963500977, -2.3728973865509033, -2.026747703552246, -2.5206708908081055, -1.1632444858551025, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -1.9721671342849731, -1.9363526105880737, -2.161320686340332, -2.0699756145477295, -1.9791538715362549, -2.1212191581726074, -1.7076516151428223, -2.0099568367004395, -1.6123875379562378, -2.04394268989563, -1.7124738693237305, -1.482475757598877, -2.234684944152832, -2.5206708908081055, -1.8163918256759644, -2.5206708908081055, -5.0, -2.048672676086426, -2.016757011413574, -1.7194314002990723, -2.088646173477173, -2.5206708908081055, -1.791412115097046, -1.8555938005447388, -2.063607692718506, -1.9813233613967896, -2.5206708908081055, -1.5099818706512451, -1.8963655233383179, -1.9363572597503662, -1.9363518953323364, -2.216959238052368, -0.8474621772766113, -1.9813189506530762, -1.871487021446228, -1.7790205478668213, -2.1599843502044678, -2.043943405151367, -1.9813189506530762, -2.1106584072113037, -1.8709278106689453, -1.7131167650222778, -1.8649040460586548, -2.1717541217803955, -2.5206708908081055, -2.043943405151367, -1.558671236038208, -1.9813225269317627, -2.043942928314209, -2.5206708908081055, -2.043943405151367, -2.5206708908081055, -1.970384120941162, -1.93635094165802, -2.3491110801696777, -1.766265869140625, -2.043943405151367, -1.9813232421875, -2.043943166732788, -2.043943405151367, -2.5206708908081055], "epoch_fa_smiles": ["C1C[NH2+]CCN1", "C", "C", "C1C[NH2+]CCN1", "C", "Cc1nc(N2CCNCC2)ccc1NS(=O)(=O)O", "C1CNCCN1", "[c-]1ccccc1", "C1CCC(N2CCNCC2)C1", "Fc1ccccc1", "C", "C", "C1CCC1", "Clc1ccc(N2CCNCC2)cc1", "C1CNCCN1", "CN1CCCNCC1", "CCc1ccccc1-c1ccccc1", "NC1CCNCC1", "NN1CCN(c2cnccc2Cl)CC1", "Clc1ccc2cc1N2", "C1CCC([C@@H]2C[C@H]2C2CCSCC2)CC1", "C1CCC(CN2CCNCC2)C1", "C", "Oc1ccc(N2CCCCC2)cc1", "C1CNCC2(C1)CCNC2", "C", "CC1(N[C@H]2CCCNC2)CCC1", "c1nn[nH]n1", "C1CCn2c(nnc2N2CCNCC2)C1", "C1CCC1", "C", "C", "NC1(c2ccc(Cl)cc2)CCCNCC1", "c1ccc(-c2c[n-]nn2)cc1", "CC(C)(C)N1CCC(N)CC1", "CC1CCNCC1", "C1CNCCN1", "CCNCCCN(C)CCNC", "c1ccccc1", "Clc1ccccc1", "C1CC(c2nnc(C3CC3)s2)CN1", "c1nc2c([nH]1)CNCC2", "C1CC1", "C1CNCCN1", "C1CC1", "C1CNCCN1", "CC(CN)C1CNc2ccccc21", "c1ccccc1", "c1cscn1", "C1CCC2(CC1)CCNC2", "c1cc[nH]c1", "CC(N)CCN(N)c1nc2ccccc2s1", "Cc1ccn[nH]1", "C", "CCN1CCNCC1", "CCNCCN1CC1", "Cl", "O=C1NCC12CCNC2", "C", "N=C(N)c1cc(N2CCNCC2)ccc1Cl", "C", "C", "C", "C1CNC[C@@]2(C1)CCNC2", "Nc1ccc(Cl)cc1", "C1CNCCN1", "NCc1ccccc1", "CCCC(C)CCCCN", "CCNCCNC", "Clc1ccccc1N1CCNCC1", "Clc1cccs1", "Clc1ccc(N2CCC3(CCNC3)CC2)cc1", "Clc1ccccc1", "c1ccc(N2CCC(C3CC3)C2)nc1", "C1CC(c2nc(C3CC3)ns2)CN1", "c1ccsc1", "C", "c1ccc2c(c1)CNCCNC2", "C", "CCN1CC2=C3C=CC=CC31CN2", "Cc1ccnc(C)c1", "CCNCCC(=O)NC", "Clc1ccc(N2CCNCC2)cc1", "Nc1cccnc1", "C", "CCN(CCC(C)N)c1ccccn1", "CC(C)[NH+]1CCC(N)CC1", "C1CC(C2CC2)C1", "Nc1ccc(Cl)cc1", "C", "CCN(CCNC1CNC1)c1ccccc1Cl", "c1ccc(N2CCCCC2)cc1", "Nc1ccc(Cl)cc1", "Nc1ccc(Cl)cc1", "c1ccccc1", "CC(c1ncsn1)c1cc(Cl)c(Cl)s1", "Nc1ccc(Cl)cc1", "Clc1cccc(Cl)c1", "Nc1ccc(N2CCNCC2)cc1", "C1CNCCN1", "Clc1ccccc1", "Nc1ccc(Cl)cc1", "Nc1ccccc1", "CNc1cccn1C1CCNC1", "Clc1cccc(Cl)c1Cl", "c1ccc(-c2nn[n-]n2)cc1", "C1CCNCC1", "C", "Clc1ccccc1", "c1cc(C2CC2)ccc1-c1nn[n-]n1", "Nc1ccc(Cl)cc1", "Clc1ccccc1", "C", "Clc1ccccc1", "C", "Nc1ccccc1Cl", "Nc1ccc(Cl)cc1", "C1CC1", "c1ccc(-c2nc(C3CC3)no2)cc1", "Clc1ccccc1", "Nc1ccc(Cl)cc1", "Clc1ccccc1", "Clc1ccccc1", "C"], "t_gen": 33.244, "t_surrogate": 0.0, "t_oracle": 33.244, "t_ddpp": 4.896, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2375, "cumulative_ddpp_steps": 4750, "wall_sec": 4444.462, "elapsed_sec": 38.141}
{"epoch": 95, "f_star": 0.9744882583618164, "n_oracle_calls": 11904, "epoch_fa_scores": [-1.1071592569351196, -1.5341379642486572, -0.18617895245552063, -1.7010440826416016, -1.1322637796401978, -1.5584254264831543, -0.5953662991523743, -0.7231441140174866, -0.531871497631073, -0.7983078360557556, -0.7338160872459412, -0.9081441760063171, -1.0014736652374268, -0.24088047444820404, -0.85130774974823, -1.2963250875473022, -0.08976760506629944, -1.7563012838363647, -0.47478246688842773, -0.3940717577934265, -0.7716804146766663, -0.8488205671310425, -0.7144170999526978, -0.14641229808330536, -0.8846414685249329, -1.386664867401123, -0.47030875086784363, -0.6405964493751526, -1.8163665533065796, -0.9184852242469788, -0.8222220540046692, -1.0387187004089355, -0.558051586151123, -0.4948180019855499, -0.527432382106781, -0.5939502120018005, -1.7640442848205566, -1.4696201086044312, -1.8980830907821655, -1.6498894691467285, -1.678227186203003, -0.3332471251487732, -1.0121252536773682, -0.656568706035614, -0.7906234264373779, -1.4102193117141724, -0.719579815864563, -0.49144691228866577, -0.3404228687286377, -0.7491554617881775, -0.81059330701828, -0.8188899159431458, -0.7305262684822083, -0.7169500589370728, 0.07179100811481476, -2.5206708908081055, -0.8985656499862671, -0.7903273701667786, -1.8779104948043823, -1.8832533359527588, -2.5206708908081055, -1.0809866189956665, -1.2040141820907593, -1.1126248836517334, -0.9953011274337769, -0.3414342999458313, -0.9160900712013245, -0.8638384938240051, -1.8666374683380127, -1.8757851123809814, -1.1317905187606812, -0.8531401753425598, -0.6525464653968811, -0.3202636241912842, -1.7177395820617676, -0.34957435727119446, -0.7960171699523926, -1.3953685760498047, -0.5795888900756836, -1.119092583656311, -1.723724365234375, -1.6835545301437378, -0.7630554437637329, -0.9278643131256104, -0.9112910628318787, -0.8559374213218689, -0.3653266131877899, -0.740397036075592, -1.6908661127090454, -1.6372222900390625, -1.3414884805679321, -0.9532122015953064, -0.9731041193008423, -0.9052930474281311, -0.8169352412223816, -0.9711412191390991, -0.20442411303520203, -0.7446035146713257, -0.49947619438171387, -1.6729319095611572, -0.7352327108383179, -0.7347704172134399, -1.0862551927566528, -2.5206708908081055, -1.4371365308761597, -1.9088587760925293, -1.455945372581482, -1.855222463607788, -1.746918797492981, -1.9056867361068726, -1.7087360620498657, -1.776617169380188, -0.38130563497543335, -0.8498057723045349, -1.8548462390899658, -0.8423633575439453, -0.7183694243431091, -1.399141788482666, -0.7008876800537109, -0.8055189847946167, -1.6629084348678589, -1.794714331626892, -1.1562762260437012, -1.6905548572540283], "epoch_fa_smiles": ["CC(C)C(C(N)=O)C1CCN(C2CCNCC2)CC1", "O=C1CN=C(O)CN2CCN1CC2", "O=C(c1cnc2ccc(Cl)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "O=CN1CCN(c2ccc(Cl)cc2)CC1", "C[C@H]1CCC[C@H](NC(=O)N2CCCN(c3ccncn3)CC2)C1", "O=C(C1=COCCC1)N1CC[NH+](CC2CCOCC2)CC1", "O=C(c1ccccc1Cl)N1CCC(c2ncnn2C2CC2)CC1", "Cc1nnc(NC(=O)N2CC[C@H](c3ccc(Cl)cc3)C2)s1", "CO[C@H]1CCN(C(=O)C2CCN(c3ncc(Cl)cc3Cl)CC2)C1", "COc1ccc(N2CCN(C(=O)c3cnc(Cl)cn3)CC2)nc1", "O=C([C@H]1CCCN1c1nccs1)N1CCC(c2nn[n-]n2)CC1", "Cc1cnc(NC(=O)C(=O)N2CCC[C@@H](C(C)C)C2)s1", "CC(C)[C@@H]1C[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)CCO1", "O=C([C@H]1CCc2ccc(Cl)cc2C1)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1nn(C)c(Cl)c1CN1CC[NH+](Cc2ccccc2)CC1", "C[C@@H](C(=O)N1CCN(Cc2ccccc2)CC1)C1CCCCC1", "O=C(c1cc(Cl)nc2ccccc12)N1CCN(c2cnc(Cl)cn2)CC1", "FC1(F)CC[NH+](C2CCNCC2)C1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2nnc3ccccc3n2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "O=C(c1cccnc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "OC(CN1CCN(c2cccc(Cl)c2)CC1)=NCCc1ccc(Cl)cc1", "Cc1nnc(SCc2ccc(Cl)cc2)c(-c2ccccc2)n1", "O=C(c1c(Cl)ccc2ncccc12)N1CCN(c2ccc(Cl)cn2)CC1", "CC(C)[NH+]1CCN(C(=O)[C@H](C)Sc2ccc(Cl)cc2)CC1", "O=C([O-])N1CC[NH+](Cc2ccc(N3CCCCCC3)cc2)CC1", "O=C(c1ccccc1Cl)N1CCN(c2nnc(C3CC3)s2)CC1", "Cc1cc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)nc(C)n1", "C[C@@]1(c2ccccc2)CCN(C=O)C1", "Cc1ccc(C2CCN(c3ccc4ccccc4n3)CC2)cc1", "O=S(=O)(CCc1ccccc1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1", "O=C(c1nnc(C2CCCCC2)s1)N1CCC[C@H]1c1nn[n-]n1", "CC(C)CC[C@H](C)C(=O)N1CCN(c2nc(N3CCCCC3)ns2)CC1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)c1ncsc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=CN1CCC(c2ccccn2)CC1", "O=C(c1ccc(O)cc1)N1CCC([NH+]2CCCCC2)CC1", "c1ccc(N2CCCCC2)cc1", "Cc1cccc(C(=O)N2CCNCC2)n1", "O=CN1CCN(C(=O)c2nn[n-]n2)CC1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "Clc1ccc(CN2CCC[C@H](c3nnc(C4CC4)o3)C2)cc1", "Cn1nnnc1-c1cccc(C(=O)N2CCN(C3CC3)CC2)c1", "Cc1cccc(Br)c1NC(=O)N1CCC(N2CCCCC2)CC1", "O=C(NCCc1ccc(Cl)cc1)[C@@H]1CC[C@]2(CC[NH2+]C2)C1", "O=C(c1ncncc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)nn1)C1CCN(c2ccc(Cl)cn2)CC1", "CC(C)(C)C(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)ns2)CC1", "Cc1ncccc1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1", "Clc1ccc(N2CCN(c3ncc(Cl)cn3)CC2)cc1", "CCN1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)nn2)CC1", "Clc1ccc(CCSc2nnnn2-c2ccc(Cl)cc2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "Clc1ccc(-c2cnc(N3CCN(c4ccc(Cl)cc4Cl)CC3)nn2)cc1", "C", "Cc1ccccc1C1CCN(C(=O)c2ccn(C(C)C)n2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](CCN2CCCC2)CC1", "Cc1ccc(-c2ccccc2)cc1", "O=C[C@H]1CCC[NH+](C2CC2)C1", "C", "CC(C)c1ccc(CCC(=O)Nc2ccc(Cl)nc2)cc1", "O=C(Cc1nnc(Cl)s1)N[C@@H]1CCCNC1", "C[C@@H]1[C@@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)CCC[NH+]1C", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "COc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ccccc2Cl)CC1", "C1CCC(N2CC[NH2+]CC2)CC1", "NC(=O)NC1CCSCC1", "CSc1ccc(CC(=O)N2CCN(c3ccccn3)CC2)cc1", "O=C(N=C(O)Cc1ccccc1)N1CCN(c2ncc(Cl)cn2)CC1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "COc1ccc(N2CCN(C)CC2)cc1", "Cc1ccc2ncnc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c2c1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2cnccn2)CC1", "O=C(c1cccnn1)N1CCN(c2ccccn2)CC1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ncnc3ccccc23)CC1", "COc1cccc(N2CCN(C(=O)C3CC[NH+](C)CC3)CC2)c1", "O=Cc1ncc(C2CCCCC2)s1", "O=CCCc1ccc(N2CCSCC2)cc1", "COc1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)cc1", "[NH3+][C@H]1C[C@H]1C(=O)N1CCC[C@@H]1c1ccc(C2CCCCC2)cc1", "O=C([C@H]1CCCO1)N1CCCC[C@H]1Cc1nc2ccccc2s1", "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cn4)CC3)ccc2c1", "Cc1ccnc(N2CCN(C(=O)Nc3ncccc3Cl)CC2)n1", "O=CN1CC[C@H](c2ccc(Cl)cc2)C1", "Cc1nnc([C@H]2CCNC2)s1", "CN1CCCN(C(=O)c2ccc(CN3CCCCC3)cc2)CC1", "O=C(N[C@H]1CCCN(c2cccnc2)C1)N1CC2CCC1CC2", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "[NH3+][C@@H]1CCCC[C@@H]1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "CC(C)[NH+]1CCC(C(=O)N2CCC(c3ncccn3)CC2)CC1", "O=C(N1CCC(c2ncccn2)CC1)N1CC[NH+](C2CC2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3ccc(Cl)cc23)CC1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "CC(C)(C)C(=O)N1CCN(C2CCN(c3ccc(Cl)cc3)C2=O)CC1", "COc1ccc(N2CCN(C=O)CC2)nc1", "NC(=O)C1CCN(C(=O)C2CCN(c3nn[n-]n3)CC2)CC1", "O=C(N1CCCCC1)N1CCC(Cc2ccc(Cl)cc2Cl)CC1", "C[C@@H](C(O)=NC1CCCCC1)N1CCN(C(=O)CCc2ccccc2)CC1", "C", "C1CCC(c2nsc([C@H]3CCC[NH2+]3)n2)CC1", "c1cc(C2CCCC2)ccn1", "Cc1nc(C2CCCCC2)sc1C=O", "Cc1nc(C)c(C=O)s1", "CC(C)(C)C(=O)Nc1cccnn1", "Cc1nn(C)cc1C=O", "C[NH+]1CCC([NH+]2CCN(C=O)CC2)CC1", "C[NH+]1CCC(C[NH+]2CCNCC2)CC1", "Cc1nc(C)c(Sc2nnc(-c3ccccn3)n2C(C)C)s1", "Cc1ccc(C(=O)Nc2cn(C)nc2C2CCCC2)nn1", "Cc1nnc(NC=O)s1", "Cc1nnc(CC(=O)N2CCN(Cc3nccs3)CC2)s1", "Cc1cnnc(Cl)c1C(=O)NC1CCN(c2cccnc2)CC1", "C[NH+]1CCCN(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)CC1", "CC(C)c1ccc(C(=O)N2CCC(c3nnnn3C)CC2)cc1", "CC(=O)N1CCC(C(=O)N2CCC(c3nncs3)CC2)CC1", "NC(=O)c1ccn(CCC2CCCCC2)n1", "Cc1ccc(C[NH+]2CCNCC2)cc1", "O=C([O-])[C@H]1CCCN1C(=O)C1CCC(c2ccccc2)CC1", "CC[C@@H]1CCC[NH+]1C1CCN(C=O)CC1"], "t_gen": 40.863, "t_surrogate": 0.0, "t_oracle": 40.863, "t_ddpp": 4.366, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2400, "cumulative_ddpp_steps": 4800, "wall_sec": 4489.692, "elapsed_sec": 45.229}
{"epoch": 96, "f_star": 0.9744882583618164, "n_oracle_calls": 12028, "epoch_fa_scores": [-1.418370008468628, -1.435062050819397, -0.5506317615509033, -2.5206708908081055, -1.8404744863510132, -1.4744774103164673, -2.5206708908081055, -1.1964943408966064, -0.2884916663169861, -2.279036521911621, -1.803513765335083, -0.6877050399780273, -1.5909712314605713, -1.8480887413024902, -1.090040922164917, -1.8220255374908447, -1.7019675970077515, -1.6563102006912231, -1.4992635250091553, -1.179227590560913, -2.5206708908081055, -1.359228491783142, -1.9807487726211548, -1.6957162618637085, -0.8064517974853516, -2.0583255290985107, -1.9956344366073608, -1.8199924230575562, -1.3707828521728516, -0.6328504681587219, -1.2813987731933594, -1.4316436052322388, -2.056908130645752, -0.6462420225143433, -0.9030444622039795, -1.4397697448730469, -0.6093671321868896, -0.8394850492477417, -1.7092198133468628, -1.1170185804367065, -1.6849982738494873, -2.5206708908081055, -1.9802531003952026, -0.9628104567527771, -0.6323459148406982, -0.9930131435394287, -1.349298357963562, -0.8116142153739929, -2.5206708908081055, -1.641308069229126, -1.678472638130188, -1.1649937629699707, -2.020676374435425, -1.7359216213226318, -0.8697784543037415, -0.8413829207420349, -1.7844573259353638, -2.3322486877441406, -0.7908386588096619, -1.0359464883804321, -1.7186583280563354, -5.0, -1.022900938987732, -1.013314127922058, -1.3785550594329834, -1.369579553604126, -1.0371689796447754, -1.9975223541259766, -0.8300822377204895, -1.4638910293579102, -1.3546103239059448, -1.869983434677124, -1.0770803689956665, -1.813379168510437, -2.5206708908081055, -2.0719680786132812, -1.9006106853485107, -1.6259933710098267, -1.4141613245010376, -0.9606287479400635, -1.6605604887008667, -1.136580228805542, -1.479386806488037, -1.1401703357696533, -1.766433596611023, -1.7227703332901, -1.120884895324707, -1.5694059133529663, -1.2999017238616943, -1.273850679397583, -1.9731097221374512, -1.5056004524230957, -1.6902996301651, -1.2060118913650513, -1.6497535705566406, -1.4305094480514526, -0.48562344908714294, -1.2714476585388184, -1.6655223369598389, -0.8895838856697083, -1.2682982683181763, -1.7298797369003296, -1.9633420705795288, -1.6842460632324219, -0.5610660910606384, -0.5223291516304016, -0.7650545239448547, -1.846867322921753, -1.725580096244812, -1.9800420999526978, -1.4711607694625854, -1.7136805057525635, -1.7895537614822388, -1.6641571521759033, -0.8143734931945801, -0.7800912857055664, -1.7975256443023682, -1.8962560892105103, -2.064929485321045, -1.158828616142273, -0.9333799481391907, -2.0569117069244385, -1.5305665731430054, -0.9249135851860046], "epoch_fa_smiles": ["CC1CN(c2ccc(Cl)cc2)CCN1C=O", "COc1ccc(CNc2ccccc2C(O)=NCC(C)C)cc1", "Cc1nnc(-n2nnnc2C(=O)Nc2ccc(Cl)cc2)s1", "C", "O=CCn1nnc2ccccc21", "CCn1c(C)nnc1N1CCNCC1", "C", "O=C1CCCN1c1ccc(Cl)c(Cl)c1", "Cc1nn(C(=O)Nc2nccc(-c3ccccc3)n2)c2cccc(Cl)c12", "CNC=O", "Cn1nncc1CNc1ccccc1", "CC(C)Nc1nccc(-c2nnc(-c3ccc(Cl)cc3)o2)n1", "CCCCC(=O)NCc1cccc2nccnc12", "CN(C)c1ccc(NC=O)cc1", "CNC(=O)c1nc2c(s1)CC[C@H](C)CC2", "NC(=O)C12C=NC=CC=CC1=N2", "Nc1ccc(Cl)c(Cl)c1", "Clc1ccccc1CSc1ccccc1", "CC1OC(=O)N(C)C1c1ccc(NCC2CC2)cc1", "Cc1nnn(C)c1[C@@H]1C[C@H]1C(N)=O", "C", "Nn1cnnc1SCc1ccc(Cl)cc1", "C[C@@H]1CCC[NH2+][C@H]1C", "Cc1nn(C(C)(C)C)cc1C=O", "C[C@H]1CC[NH+](C[C@H]2CCN(C(=O)C3CCCCC3)[C@H]2C)C[C@@H]1C", "CC1CCN(C)C1", "Cc1cccc(C)n1", "CC(C)CC(=O)N[C@@H]1CCC[NH2+]C1", "C[C@@H]1CCCN(C(=O)N2CC[NH2+]CC2)[C@@H]1C", "C[C@H]1[C@@H](CC2CC[NH2+]CC2)CCN1C(=O)c1cc(Cl)cc(Cl)c1", "Cc1ccc(C(=O)N2CCNCC2)c(C)n1", "Cc1nccnc1C(=O)N1CCNCC1", "Cc1cncc(C)c1", "C[C@@H]1[C@H](CC2CC[NH2+]CC2)CCN1C(=O)c1ccc(Cl)cc1N", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccn3)CC2)c(C)n1", "CNC(=O)c1cc(OC)c(F)cc1C", "Cc1cccc(C)c1C(=O)N1CC[NH+](c2nnnn2C)CC1", "C[C@H]1[C@H](CC2CCCC2)CCN1C(=O)c1cn2ccccc2n1", "C[C@H]1CCCN1C(=O)C1CCCCC1", "C[C@@H]1[C@H](C2CC(C3CCOCC3)C2)CCN1C(N)=O", "Clc1ccc(N2CCNCC2)nc1", "C", "CC(C)(C)C(C)(C)C=O", "C[C@H]1CCCCN1C(=O)c1ccc(Cl)c(Cl)c1", "C[C@@H]1[C@@H](CC2CC2)CCCN1C(=O)c1ccc(Cl)c(Cl)c1", "C[C@H]1[C@@H](C2CC2)CCN1C(=O)NCc1nncs1", "C[NH+]1CCCC[C@@H]1CNC(=O)[C@@H]1C[C@@H]1C1CCC1", "Cc1cncc(C)c1C(=O)N1CC[NH+](Cc2ncccn2)CC1", "C", "CCN1CC[NH+](Cc2scnc2C)CC1", "NC(=O)c1ccc(-c2nccs2)cc1", "Cc1cnc(NCc2nc3ccccc3s2)s1", "O=CNC1CC[NH2+]CC1", "NC(=O)c1ccc(Cl)nn1", "CC1=NN=C1CN1CCN(C(=O)CCc2ccc(Cl)cc2)CC1", "c1ccc(-c2nnc(-c3ncccc3Sc3ncccn3)o2)nc1", "C[C@@H]1CCCC[NH+]1[C@@H](C)CNC=O", "NC=O", "C[C@H]1C[NH+](Cc2ncccc2Cl)CCN1C(=O)C1CCCCC1", "c1cnc(Nc2ccc(N3CCN(C4CCCN4)CC3)cc2)nc1", "O=CNc1ccc(Cl)cc1Cl", "c1cc2ccc1CN2", "C[C@H]1CCCCN1C(=O)N1CC[NH+](C2CC2)[C@@H](C)C1", "C[C@H]1CCCN1C(=O)c1ccc(Cl)c(Cl)c1", "C[C@@H]1CCCN(C(=O)N2CC[NH2+]CC2)[C@@H]1C", "C[C@@H]1CC[C@@H](C(=O)N2CC[NH2+]CC2)[C@@H](C)C1", "C[C@@H]1C[NH+](C[C@@H]2CCCN(C(=O)C3CCSCC3)[C@@H]2C)CCO1", "C[NH+]1CCC[C@]1(C)C=O", "C[C@@H]1[C@@H](C)CCCN1C(=O)c1ccc(N2CCCCC2)nn1", "C[C@@H]1CCCN(C(=O)N2CCC2)[C@@H]1C", "C[C@@H]1CCCN(C(=O)[C@H]2CCC[NH2+]C2)[C@@H]1C", "C[C@H]1[C@H](C)CCC[C@@H]1C=O", "C[C@@H]1[C@@H]([NH+]2CCNCC2)CCCN1C(=O)C1CCCCC1", "C[C@H]1[C@@H](C(N)=O)CC[NH+]1C", "C", "C[C@H]1CCCCN1", "Cc1ccc(C=O)c(C)n1", "C[NH2+]CC1(c2ccc(Cl)cc2C)CCOCC1", "C[C@H]1[C@H](C(=O)N2CCCC2)CC[NH+]1CC1CC1", "C[C@@H]1CCCCN1C(=O)c1ccc(Cl)c(Cl)c1", "Cc1nccnc1C(=O)N1CCCCC1", "Cc1nc(Cl)ccc1C(=O)N1CC[NH2+]CC1", "Cc1nn(C)cc1C(=O)N1CCCC1", "Cc1cc(Cl)c(Cl)cc1C[NH+]1CCNCC1", "NC(=O)Nc1ccc(Cl)nn1", "Cc1nn(C)cc1CC1CCCC1", "Cc1cc(C)c(C(N)=O)c(C)c1C", "Cc1nccnc1C(=O)N1CCCC1", "Cc1nc(C)c(C(=O)N2CC[NH2+]CC2)s1", "Cc1n[nH]c(=O)c(C)c1C(N)=O", "C[C@@H]1CCCC[C@H]1C=O", "Cc1ncncc1C(=O)N1CCC[NH2+]CC1", "SCCOc1ccc(Cl)cc1Cl", "Cc1cc(Cl)ccc1NCC(=O)N(C)CC1CC1", "Cc1cc(Cl)ccc1C[NH+]1CCOCC1", "Cc1cc(Cl)ccc1CNC(=O)C(N)=O", "C[C@H]1[C@@H](CC2CCCCC2)CCN1C(=O)c1ccc(Cl)cc1Cl", "C[C@@H]1CCCN1C(=O)c1ccc2c(c1)C[NH2+]C2", "C[C@H]1CCCCN1C(=O)C1CC[NH2+]CC1", "C[C@@H]1CCCN(C(=O)[C@@H]2CC[NH+](Cc3ccc(Cl)cc3)[C@H]2C)C1", "Cc1cnnc(C)c1C(=O)N1CC[NH2+]CC1", "Cc1cncc(C)c1C(N)=O", "Cc1nnc(C)[nH]1", "Cc1nonc1CN1CC[NH+](C)CC1", "C[C@H]1[C@@H](CC2CC2)CCCN1C(=O)c1ccc(Cl)c(Cl)c1", "C[C@@H]1[C@H](Cc2ccc(Cl)cc2Cl)CCN1C(=O)C1CC[NH2+]CC1", "Cc1ccc(C(=O)N2CC[C@H](CC3CC[NH2+]CC3)[C@H]2C)c(C)n1", "C[C@@H]1[C@@H](CC2CC2)CCN1C=O", "CNC(=O)Cc1ccc(Cl)cc1C", "Cc1ncsc1C=O", "CN1CCCN=C1NC(=O)N1CCNCC1", "Cc1ccncc1C(=O)N1CCCC1", "C[C@H]1[C@H](NC(N)=O)CC[NH+]1C", "C[C@@H]1CCCCN1C(=O)C1CC[NH2+]CC1", "Cc1nc(C)c(C(=O)N2CCC[C@H]2C2CCCC2)s1", "Cc1nnc(C[NH+]2CCCN(C(=O)c3ccccc3C)CC2)s1", "C1CC([NH+]2CCSCC2)CCN1", "O=Cc1ccc(Cl)cn1", "O=CN1CC[NH2+]CC1", "Cc1ncc(C(=O)N2CCCCC2)c(C)n1", "Cc1nccnc1C(=O)N1CCC[C@H](C2CC[NH2+]CC2)C1", "Cc1cncc(C)c1", "Cc1ncsc1C(=O)NCc1ccccn1", "Cc1noc(C[C@H]2COCC[NH+]2Cc2ccc(Cl)cc2C)n1"], "t_gen": 38.981, "t_surrogate": 0.0, "t_oracle": 38.981, "t_ddpp": 4.733, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2425, "cumulative_ddpp_steps": 4850, "wall_sec": 4533.407, "elapsed_sec": 43.714}
{"epoch": 97, "f_star": 0.9744882583618164, "n_oracle_calls": 12152, "epoch_fa_scores": [-0.8071606159210205, -0.548797607421875, -0.7989389300346375, -0.6185600161552429, -1.0229746103286743, -1.0825660228729248, -1.7728021144866943, -0.9952554106712341, -0.637599766254425, -0.6205732226371765, -0.6117861270904541, -1.1294223070144653, -0.625821590423584, -1.2865941524505615, -1.5839639902114868, -0.852548360824585, -0.6911407709121704, -0.8317409157752991, -1.557897686958313, -1.7623085975646973, -0.6406839489936829, -1.3530235290527344, -1.71367609500885, -0.39202964305877686, -0.8245114088058472, -1.617971420288086, -0.40623119473457336, -1.8637090921401978, -0.6146141290664673, -0.5022145509719849, -0.8790475726127625, -0.9805229306221008, -1.0311470031738281, -1.2616214752197266, -0.5742027163505554, -1.1121504306793213, -1.1667994260787964, -0.09714893996715546, -0.5685166120529175, -0.7747184634208679, -0.9025548696517944, -2.0363826751708984, -1.796521782875061, -1.4669288396835327, -1.7530544996261597, -1.0292673110961914, -1.3441534042358398, -1.7010369300842285, -0.44897857308387756, -1.6819366216659546, -0.6286870837211609, -0.9528629779815674, -0.9176491498947144, -0.552494466304779, -0.7993051409721375, -0.7806408405303955, -0.6683758497238159, -1.207680106163025, -0.7914310097694397, -0.9011551141738892, -0.5790103077888489, -0.6641323566436768, -0.19494371116161346, -0.25622332096099854, -1.06764817237854, -0.665112316608429, -1.330087661743164, -0.5177174210548401, -0.9952184557914734, -0.9419045448303223, -0.6591154932975769, -0.9800649881362915, -1.7821133136749268, -1.8649029731750488, -0.32708966732025146, -0.4538990259170532, -0.7013815641403198, -0.601189136505127, -0.3769773840904236, -0.86565762758255, -1.1444368362426758, -0.6375336647033691, -1.6252278089523315, -0.7948240637779236, -0.7610620856285095, -0.3548727333545685, -0.6895536184310913, -0.7221899032592773, -0.9773803949356079, -0.9024157524108887, -0.48452842235565186, -0.47551581263542175, -0.46953195333480835, -1.7795289754867554, -5.0, -1.6918920278549194, -0.5801209807395935, -1.038138508796692, -0.7708918452262878, -0.9924465417861938, -1.2422101497650146, -2.1643123626708984, -1.516895055770874, -0.6257314682006836, -1.8599576950073242, -1.0429004430770874, 0.1489786058664322, -1.5757145881652832, -1.6704365015029907, -1.3441271781921387, -0.6587599515914917, -0.9275517463684082, -0.9852124452590942, -1.0174784660339355, -0.6114211082458496, -0.3789219260215759, -0.7166798710823059, -0.9349982142448425, -0.3236739933490753, -1.5356041193008423, -0.44892778992652893, -0.5461196899414062, -0.49870479106903076, -0.6480905413627625], "epoch_fa_smiles": ["O=C(Nc1cc(Cl)ccc1Cl)c1ccc(N2CCOCC2)nc1", "O=C(NC1CCN(c2ncncn2)CC1)c1cc(Cl)ccc1Cl", "O=C(Nc1cccc(N2CCSCC2)c1)c1ccc(Cl)cc1Cl", "O=C([C@H]1CC12CCCC2)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1", "Cc1nnc(N2CCC[C@@H](Cc3ccc(Cl)cc3)C2)[nH]1", "CN1CC[NH+](CCC(=O)NCc2ccc(Cl)cc2Cl)CC1", "Cc1ccc(-c2nn[n-]n2)cc1", "Nc1ccccc1C(=O)N1CCN(Cc2nncs2)CC1", "O=C(NCc1ncccc1Cl)c1cc2c([nH]c1=O)CCCC2", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)cs1", "O=C(Cc1nn[n-]n1)Nc1ccc(Cl)c(Cl)c1", "CC1CN(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC(C)O1", "c1nnc(CNCc2ccc(-c3nn[n-]n3)cc2)s1", "Nc1ccc(Sc2ccc(Cl)cc2)cc1", "c1cnc(-c2ccc(-c3nsc(NC4CCOCC4)n3)cc2)cn1", "O=C(NCc1cccc(Cl)c1)c1nc2ccc(Cl)cc2s1", "Clc1cnc(NC2CC[NH+](Cc3cccc(Cl)c3)CC2)nc1", "Cc1cc(C=O)cc(Cl)c1Cl", "Cc1ccc(-c2ccccc2)nn1", "O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(c2nccnc2Cl)C1", "NC(=O)c1ncc(Cl)cc1Cl", "NC(=O)c1ccc(-c2nn[n-]n2)cc1", "Clc1ccc(-c2nnc(-c3ccn4c(-c5ccccc5)nnc4c3)o2)cc1", "c1ccc(C[NH+]2CCN(c3ncc(-c4nn[n-]n4)cn3)CC2)cc1", "Clc1cccc(-c2nn[n-]n2)c1", "Cn1nnnc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)cc1", "CSc1ccc(NC=O)cc1", "C[C@@H](Nc1ncc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nn1", "O=C(NCc1ccc(Cl)nc1)[C@H]1Cc2cc(Cl)ccc2O1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nc3)CC2)cc1", "C[C@H]1CCCC[NH+]([C@@H]2CCCC[C@H]2NC(=O)c2ccncn2)C1", "Cc1cc(C)nc(C(=O)N2CCCCC2)n1", "CSc1nnc(Cc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1", "Clc1ccc(C[NH+]2CCN(Cc3cccnc3)CC2)cc1Cl", "CC(C)(C)OC1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1", "Clc1ccc(-c2nc3n(n2)CC[NH+](Cc2ccc(Cl)c(Cl)c2)C3)cc1", "Clc1ccc(SCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cc1ncc(S(=O)(=O)N2CC[NH+](Cc3ccc(Cl)nc3)CC2)s1", "COc1ccc(C2CCN(C(=O)c3ncc(Cl)cn3)CC2)cc1", "C[NH+]1CCSCC1", "Cc1ccc2c(c1)CCCCC2", "CC(C)Cn1nnnc1CNS(=O)(=O)c1ccccc1", "C[NH+]1CCN(c2ncccn2)CC1", "O=C(N[C@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)cc1", "O=CNc1nnc(-c2ccc(Cl)cc2)s1", "Clc1ccc(N2CCCCC2)nc1", "CC(C)Cn1nnc(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)n1", "Nc1ccc(-c2ccc(Cl)cc2)nc1", "O=C(Nc1ccc(Cl)cn1)C1CCN(c2ncccc2Cl)CC1", "Cc1cnc(NC(=O)C(=O)Nc2ccc3nc[nH]c3c2)nc1", "CCCn1nnnc1COCc1cc(Cl)ccc1Cl", "O=C(c1nccs1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CC1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)nn3)CC2)cc1", "O=C1N[C@@H](CNC(=O)c2ncccc2Br)Cc2ccccc21", "OC(=NC1CCCCC1)C1=CN=C1c1nc(Cc2ccc(Cl)cc2)no1", "O=C(Nc1cccnc1Cl)c1ccc(Cl)cc1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1cnc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cn1", "Clc1ccc(-c2noc(SCc3ccc(Cl)c(Cl)c3)n2)cc1", "Cc1ncc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "Clc1ccc2nc(N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1", "Clc1nc(Cl)c(Cl)c(NCc2ccc(-c3nn[n-]n3)cc2)n1", "Clc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1Cl", "Clc1ccc(C[NH+]2CCN(c3ccc4c(c3)OCCO4)CC2)cc1Cl", "C1CCc2sc(CC3CCCC3)nc2C1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ncccc2Cl)CC1", "Clc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)nc1Cl", "c1ccc(C[NH+]2CCC(Nc3ncnc4ncccc34)CC2)cc1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "C[C@@H]1C[NH+](CCNC(=O)c2ccc(Cl)c(Cl)c2)CCCO1", "CC(S)c1ccc(Cl)cc1", "c1ccc(-c2nn[n-]n2)cc1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1ccc(Cl)nc1Cl)c1ccc(N2CCOCC2)cc1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nn(-c2ccc(Cl)cc2)c2c1CC[NH+](Cc1ccc(Cl)cc1)C2", "O=S(=O)(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "CC1CN(c2ccc(CNC3CCSCC3)cn2)CC(C)O1", "Clc1nc(Cl)nc(NCc2ccc(N3CCOCC3)cc2)n1", "C[C@@H]1CSCCN(C(=O)Nc2ccccc2)C1", "O=C(c1ccnnc1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "Cn1ncc(NC(=O)c2ccc(Cl)cc2)c1-c1nc[nH]n1", "CC(C)(C)C(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)ns2)CC1", "Clc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)s2)cc1", "CC(C)N1CCN(c2ccc(C(=O)N3CCCC3Cl)cc2)CC1", "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2[nH]1", "C[NH+]1CCN(C(=O)NC2CCN(c3ncccc3Cl)CC2)CC1", "O=C(NC1CCN(c2ncccn2)CC1)c1ncc(Cl)cc1Cl", "Clc1ccc(-c2noc(CNc3ncc(Cl)cc3Cl)n2)cc1", "Clc1ccc(-c2nnc(CNc3ncc(Cl)cc3Cl)o2)cc1", "NC(=O)Nc1ncc(Cl)cn1", "c1cc2ccc1CN2", "O=CNCc1ccc(Cl)c(Cl)c1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)o2)cc1", "CC(C)N1CCN(C(=O)c2ccc(C3CCCCC3)cc2)CC1", "O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCN(C2CSC2)CC1", "Clc1ccc(C[NH+]2CCC(Nc3ccc(Cl)cn3)CC2)cc1", "C[NH+]1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC1", "FC(F)F", "NC(=O)c1cc(Cl)ccc1Cl", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1nccnc1Cl", "O=CNc1ccnnc1Cl", "C[NH+]1CC[C@@H](NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)C1", "Clc1ccc(-c2nnc(N3CCN(c4cc(Cl)ccc4Cl)CC3)o2)c(Cl)c1", "O=C(CCCc1ccc(Cl)cc1)N1CCNCC1", "C[NH+]1CCN(C(=O)c2ccnnc2)CC1", "O=CNc1nnc(-c2ccc(Cl)cc2)s1", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ncccc2Cl)CC1", "C[C@@H]1CCCC[C@H]1SCC(=O)N1CCN(c2ncccn2)CC1", "COc1ccc(-c2nnc(CN3C[C@@H](C)O[C@@H](C)C3)s2)cc1", "O=C(CCc1ccc(Cl)cc1)Nc1ccc(-c2nn[n-]n2)cc1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(c1cccc2nc(Cl)ccc12)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "Cn1ncnc1C(=O)N1CCC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(CN1CC(=O)c2cc(Cl)ccc21)NCc1ccc(Cl)cc1Cl", "O=Cc1cnc(-c2ccc(Cl)cc2)s1", "O=C(Nc1ncc(Cl)cc1Cl)[C@H]1C[C@H]1c1ccc(Cl)cc1", "O=C(NC1CCCCC1)C1CCN(c2ncc(Cl)cc2Cl)CC1", "O=C(Nc1ncccc1Cl)C1CCN(c2ncc(Cl)cn2)CC1", "Clc1cnc(N[C@@H]2C[C@H]2c2ccc(-c3nn[n-]n3)cc2)nc1"], "t_gen": 39.648, "t_surrogate": 0.0, "t_oracle": 39.648, "t_ddpp": 4.438, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2450, "cumulative_ddpp_steps": 4900, "wall_sec": 4577.493, "elapsed_sec": 44.086}
{"epoch": 98, "f_star": 0.9744882583618164, "n_oracle_calls": 12276, "epoch_fa_scores": [-1.7391459941864014, -0.9526769518852234, -1.5658878087997437, -2.5206708908081055, -2.5206708908081055, -2.5206708908081055, -1.8882960081100464, -0.5849074721336365, -2.216958999633789, -1.2724660634994507, -2.043942451477051, -1.9942289590835571, -1.403106927871704, -1.1888418197631836, -2.04394268989563, -1.721812129020691, -2.126345634460449, -0.35788607597351074, -2.1814470291137695, -2.5206708908081055, -0.17186112701892853, -1.8408986330032349, -1.7344645261764526, -1.9344127178192139, -1.322119951248169, -2.126345634460449, -1.8364672660827637, -1.9344124794006348, -2.126345634460449, -1.7870177030563354, -1.9344121217727661, -1.965888500213623, -1.325974702835083, -1.9344136714935303, -1.8357603549957275, -2.5206708908081055, -2.043943166732788, -2.043943405151367, -2.043943405151367, -2.1263439655303955, -2.043943166732788, -1.720738410949707, -2.04394268989563, -0.45195117592811584, -1.784644603729248, -2.0793495178222656, -1.7207422256469727, -2.043943166732788, -1.7513622045516968, -2.043943405151367, -1.9363514184951782, -2.04394268989563, -2.04394268989563, -2.043943166732788, -2.043943166732788, -2.043943166732788, -2.043943166732788, -2.043943405151367, -2.043943405151367, -2.04394268989563, -2.1263444423675537, -2.1263458728790283, -1.4332759380340576, -1.7649037837982178, -1.8709614276885986, -2.1097748279571533, -1.9005788564682007, -2.00457763671875, -2.0388810634613037, -1.5378670692443848, -1.8714874982833862, -2.5206708908081055, -2.165210247039795, -2.043943405151367, -1.9113532304763794, -2.043943166732788, -1.996046781539917, -2.038517951965332, -1.9690446853637695, -1.864903211593628, -1.7972124814987183, -1.850465178489685, -1.2265474796295166, -1.132931113243103, -1.2972785234451294, -1.1309340000152588, -1.770270824432373, -1.8111717700958252, -2.043942928314209, -2.043942451477051, -2.043943405151367, -1.727524757385254, -0.9295148849487305, -1.8320908546447754, -1.1329236030578613, -0.2727809548377991, -0.2524168789386749, -1.0265759229660034, -1.0297355651855469, -0.9350250959396362, -1.7786734104156494, -2.058253765106201, -1.0298793315887451, -1.026563286781311, -0.3001232147216797, -1.1329450607299805, -1.6800074577331543, -2.008898973464966, -1.0047600269317627, -1.832089900970459, -0.17428509891033173, -0.2821730971336365, -0.39936915040016174, -0.4848901927471161, -1.8320904970169067, -1.7729036808013916, -2.058255434036255, -2.0593748092651367, -1.1299030780792236, -1.8320904970169067, -1.5090086460113525, -0.5121474266052246, -1.858601450920105, -1.4682238101959229], "epoch_fa_smiles": ["Cc1nc2ccc(C=O)cc2s1", "CC(C)[NH+]1CCN(C(=O)C2CCN(c3ccccn3)CC2)CC1", "[CH]Cc1cccc(C(=O)NCc2ccccc2Cl)c1", "C", "C", "C", "c1cnc2[nH]nnc2c1", "O=C(Nc1nc(-c2ccncn2)ns1)c1csc2ccccc12", "c1ccccc1", "c1ccc(C2(Cn3nnc4ccccc43)CCCC2)cc1", "Clc1ccccc1", "C[NH+]1CCC[C@@H](C=O)C1", "CC(C)C(C=O)c1n[nH]c2ccccc12", "Cc1cc(N2CCNCC2)c2ccccc2n1", "Clc1ccccc1", "Clc1ccc(N2CCNCC2)cc1", "Cc1ccccc1", "CCOC(=O)c1csc(N=C(O)c2cc(-c3ccccc3)nnc2-c2ccccc2)n1", "C1COCCN1", "C", "Cc1nnc(-n2nc(C(=O)N3Cc4ccccc4C3)c3ccccc32)s1", "O=CN1CCOc2ccccc21", "CC(=O)Nc1nc2ccccc2[nH]1", "c1ccc2[nH]nnc2c1", "NC(=O)Nc1nc(O)c2ccccc2n1", "Cc1ccccc1", "Cc1ccc([C@H]2CCCN2)cc1", "c1ccc2[nH]nnc2c1", "Cc1ccccc1", "SCc1cnc(-c2ccccc2)o1", "c1ccc2[nH]nnc2c1", "c1ccc2n[nH]cc2c1", "CC(C)(C)CN=C(O)Cn1nnc2ccccc21", "c1ccc2[nH]nnc2c1", "Oc1cccc(-c2ccccc2)c1", "C", "Clc1ccccc1", "Clc1ccccc1", "Clc1ccccc1", "Cc1ccccc1", "Clc1ccccc1", "Clc1ccc(-c2cscn2)cc1", "Clc1ccccc1", "O=c1nc(-c2ccc(Cl)cc2)cc(-c2ccccc2)c(-c2ccccc2)n1", "Clc1ccccc1Cc1ccccc1", "CCc1ccccc1", "Clc1ccc(-c2cscn2)cc1", "Clc1ccccc1", "Clc1ccc(Nc2ccccc2)cc1", "Clc1ccccc1", "Nc1ccc(Cl)cc1", "Clc1ccccc1", "Clc1ccccc1", "Clc1ccccc1", "Clc1ccccc1", "Clc1ccccc1", "Clc1ccccc1", "Clc1ccccc1", "Clc1ccccc1", "Clc1ccccc1", "Cc1ccccc1", "Cc1ccccc1", "CCCCn1cnnc1Cc1ccc(Cl)cc1", "Clc1ccc(-c2ccccc2)cc1", "c1ccc(CN2CCNCC2)cc1", "CCN1CCOCC1", "CCCCN1CCN(C=O)CC1", "O=CN[C@@H]1CC12CCC2", "NCCCNC(N)=O", "CC(C)(C)CN=C(O)N1CCN(c2ccccc2)CC1", "Clc1cccc(Cl)c1", "C", "C1C[NH2+]CCN1", "Clc1ccccc1", "c1ccc(-c2ccccc2)cc1", "Clc1ccccc1", "SCC1CCNCC1", "Cc1ccc(C)cc1", "c1ccc2[nH]cnc2c1", "c1ccc(-c2nn[n-]n2)cc1", "CNC(=O)c1ccc(C)nn1", "O=Cc1ccc(Cl)nn1", "O=Cc1cc(-c2ccccn2)nc2ccccc12", "Cc1cc(C(=O)N2CCNCC2)c2ccccc2n1", "CC(C(=O)Nc1ccnc2ccccc12)S(C)(=O)=O", "O=Cc1cc(C(F)(F)F)nc2ccccc12", "Cc1nnc(SCC=O)s1", "CNC(=O)c1ccc(Cl)cn1", "Clc1ccccc1", "Clc1ccccc1", "Clc1ccccc1", "Clc1ccc(NCc2ccccc2)cc1", "Cc1cc(C(=O)N2CC[C@H](C)C2)c2ccccc2n1", "Cc1ccc2ccccc2n1", "Cc1cc(C(=O)N2CCNCC2)c2ccccc2n1", "Cc1cc(C(=O)N2CCN(c3ccnc(C)n3)CC2)c2ccccc2n1", "Cc1cc(C(=O)N2CCN(c3nccc(N)n3)CC2)c2ccccc2n1", "Cc1cc(C(=O)N2CCNCC2)c2ccccc2n1", "Cc1cc(C(=O)N2CCNCC2)c2ccccc2n1", "Clc1ccc(CN2CC[NH+](CC3CC3)CC2)c2ccccc12", "CNC(=O)N1CCS[C@H](C)C1", "O=CN1CCNCC1", "Cc1cc(C(=O)N2CCNCC2)c2ccccc2n1", "Cc1cc(C(=O)N2CCNCC2)c2ccccc2n1", "Cc1ccnc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)n1", "Cc1cc(C(=O)N2CCNCC2)c2ccccc2n1", "Cc1cc(C=O)c2ccccc2n1", "C[NH+]1CC[C@@H](CN)C1", "O=Cc1cc(-c2ccc(Cl)cc2)nc2ccccc12", "Cc1ccc2ccccc2n1", "Cc1cc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)c2ccccc2n1", "Cc1ccnc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)n1", "Cc1cccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)n1", "CSc1cc(C(=O)N2CCC[C@@H](C(C)C)C2)c2ccccc2n1", "Cc1ccc2ccccc2n1", "C[NH+]1CCN(C2CCNCC2)CC1", "O=CN1CCNCC1", "O=CN1CCNCC1", "Cc1cc(C(=O)N2CCNCC2)c2ccccc2n1", "Cc1ccc2ccccc2n1", "FC(F)(F)c1ccc2ccccc2n1", "CCc1cc(C(=O)N(C)c2ccc(Cl)cn2)c2ccccc2n1", "O=Cc1cnc(Cl)cn1", "Cc1nn(C)cc1C[NH+]1CCC(C)CC1"], "t_gen": 35.797, "t_surrogate": 0.0, "t_oracle": 35.797, "t_ddpp": 5.013, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2475, "cumulative_ddpp_steps": 4950, "wall_sec": 4618.304, "elapsed_sec": 40.81}
{"epoch": 99, "f_star": 0.9744882583618164, "n_oracle_calls": 12400, "epoch_fa_scores": [-0.24544000625610352, -1.061779260635376, -0.3893861472606659, -0.39365696907043457, -1.2144254446029663, -1.4029279947280884, -0.8352601528167725, -1.2500958442687988, -1.324513554573059, -1.8313515186309814, -1.8320900201797485, -0.41277921199798584, -1.111551284790039, -0.5131742358207703, -1.0495805740356445, -1.9244049787521362, -1.3025988340377808, -1.7651162147521973, -0.9148687720298767, -0.7510404586791992, -2.5206708908081055, -1.115227222442627, -0.7508948445320129, -0.5790826678276062, -0.7370152473449707, -0.6592353582382202, -0.8186317682266235, -1.253328561782837, -0.21407175064086914, -1.6246743202209473, -0.7877105474472046, -0.3536912500858307, -0.8349896669387817, -0.4561457931995392, -0.9011486768722534, -1.12471604347229, -0.9362301826477051, -0.8877982497215271, -0.6034802198410034, -0.8330974578857422, -1.217545509338379, -0.9557604789733887, -0.6543687582015991, -1.2297604084014893, -1.724147915840149, -0.7458469271659851, -1.0829143524169922, -0.7612625956535339, -0.6434284448623657, -0.6080266833305359, -0.48309969902038574, -0.637178897857666, -0.7616081237792969, -0.4847858250141144, -0.5966686606407166, -0.7090027928352356, -0.9396080374717712, -1.620700478553772, -2.5206708908081055, -1.7470686435699463, -0.40413883328437805, -1.2365658283233643, -0.6712533831596375, -0.7777189016342163, -1.8969660997390747, -1.1363439559936523, -1.8726069927215576, -1.8437447547912598, -0.37861770391464233, -1.534605622291565, -0.9727039933204651, -1.411081314086914, -1.134743094444275, -0.14870481193065643, -0.8011069893836975, -0.8202885389328003, -1.8832826614379883, -1.0426973104476929, -1.2923054695129395, -2.04394268989563, -0.9078354239463806, -1.2579803466796875, -0.6424456834793091, -0.9138390421867371, -0.6423326134681702, -0.888936460018158, -1.0764495134353638, -1.1177301406860352, -0.7318464517593384, -0.8600751757621765, -0.8140280246734619, -0.1394565999507904, -1.303413987159729, -0.6546570658683777, -0.17977935075759888, -0.6366326808929443, -0.6204850077629089, -0.32988929748535156, -1.5164070129394531, -0.9043987393379211, -0.08815301209688187, -0.5106686353683472, -0.6396079659461975, -1.0516221523284912, -0.6618539690971375, -0.6693082451820374, -0.7032593488693237, -0.8454327583312988, -0.6045277118682861, -1.133742094039917, -0.6935840845108032, -0.6163324117660522, -0.7182109355926514, -0.671721339225769, -0.9352833032608032, -1.1230827569961548, -0.5183992981910706, -0.7691693305969238, -1.0397287607192993, -0.6840190887451172, -0.5898494720458984, -0.6527313590049744, -0.9339760541915894, -0.5581055879592896], "epoch_fa_smiles": ["O=C(c1cnc(-c2ccc(Cl)cc2)nc1)N1CCc2cc(Cl)ccc2C1", "O=C(Cn1nnc2ccccc21)NCc1ccc(Cl)cc1", "Clc1ccc(SCc2ncc(-c3ccc(Cl)cc3Cl)s2)cc1", "CC(C)n1c(SCC(=N)O)nnc1-c1cc(Cl)ccc1Cl", "O=C(CCc1ccccc1Cl)Nc1ccc(N2CCCC2)nc1", "CCC(O)=NC1CCN(C(=O)Nc2ccc(CC)cc2)C1", "O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1n[nH]c2c1CCCC2", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1", "O=S(=O)(CCN1CCN(c2ccc(Cl)cc2)CC1)Cc1ccccc1", "O=[SH](=O)c1ccc(Cl)cc1", "Cc1ccc2ccccc2n1", "O=C(c1ccc(-c2ncc3c(n2)CCCC3)cc1)N1CCc2ccccc2C1", "OC1CCN(c2cc(CSc3ccccc3)ccc2Cl)CC1", "Cc1nnc(C[NH+]2CCC(Cc3cc(Cl)ccc3Cl)CC2)s1", "Clc1ccc(-c2cnc(N3CCNCC3)s2)cc1", "OCc1ccc(Cl)cc1", "CCc1ccc(NC(=O)N2CC[NH+](C)C3(CCC3)C2)cc1", "CC(=O)Nc1ncccc1Cl", "CCCCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CCCCC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2c(c1)CCC2", "C", "NC(=O)Nc1ccc(C(=O)N2CCc3ccccc3C2)cc1", "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2cccnc2)CC1", "O=C(Nc1nnc(-c2ccccn2)s1)c1nsc2ccccc12", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ncc2n1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "CC(=O)N1CC[NH+](Cc2cnc(-c3ccc(Cl)cc3)nc2)CC1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1", "Cn1nc(-c2ccccc2Cl)nc1SCc1nsc2ccccc12", "c1ccc2c(C[NH+]3CCNCC3)csc2c1", "C[C@H]1CC[C@H](C)[NH+](CC(=O)NCc2cc(Cl)ccc2Cl)C1", "Cn1nnnc1C(=O)NC1CCN(c2cc(Cl)ccc2Cl)CC1", "Nc1ncncc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "Clc1ccc(CNc2nnnn2-c2ccc(Cl)cc2Cl)cc1", "O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1nsc2ccccc12", "Nc1ccccc1CC(=O)NCc1nsc2ccccc12", "Cc1nnc(-c2ccc(NC(=O)Cc3nccs3)cc2)s1", "Cn1ncc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cn1nnc2ccc(C(=O)NCc3ccc(Cl)cc3)cc21", "CC(C)CNC(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1", "CC(C)c1ccc(Cc2noc(C3CCC([NH3+])CC3)n2)cc1", "CCn1c(Nc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CCOc1ccc(NC(=O)c2nnc(S)s2)cc1", "O=CNc1ccc(-c2nn[n-]n2)cc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "CCOc1ccc(CNc2ncc(Cl)cc2Cl)cc1", "CCc1nc(-c2ccc(Cc3ncnc4ccccc34)cc2)no1", "NC(=O)C(=O)NCc1nnc(-c2cc(Cl)ccc2Cl)s1", "O=C(Nc1cc(Cl)ccc1Cl)C1CCN(c2ncccn2)CC1", "O=C(Nc1cc(Cl)ccc1Cl)c1ccc(N2CCSCC2)nn1", "O=C(NC1CCN(c2cnccn2)CC1)c1cc(Cl)ccc1Cl", "O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccn2)CC1", "O=C(Nc1ccccc1Cl)c1nnc(-c2cc(Cl)ccc2Cl)o1", "Cc1nnc(Cc2noc(Cc3csc4ccccc34)n2)s1", "O=C(Nc1csc2ccccc12)N1CCC(c2nn[n-]n2)CC1", "O=C(Cc1ccc2nnsc2c1)NCc1ccc(Cl)cc1", "Cc1cccc2c1CCNC2=O", "C", "COc1ccc(Cl)cc1Cl", "O=C(Cc1nnc2ccc(Cl)cc2n1)N1CCCC[C@H]1c1ccccc1", "O=C(CCc1cccnn1)Nc1ccc(N2CCSCC2)cc1", "O=C(Cc1cccc(Cl)c1)N1Cc2ncccc2C[C@@H]1c1ccccc1", "O=C(C[CH-]c1cccc(Cl)c1)c1nc2ccccc2n1-c1ccccc1", "Cc1n[nH]c2ccccc12", "O=C(c1cccc(Br)c1)N1CCc2ccccc2C1", "SCc1ccc(Cl)cc1", "C1CNCCC(N2CCOCC2)C1", "O=C(Cc1ccc(Br)cc1)N1CCc2nnc(-c3ccccc3)nc2C1", "CCC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(CCc1ccc(Br)cc1)N1CCC(=O)N(c2ccccc2)CC1", "CCSc1ccc(CN(C)c2ccc(I)cc2)cc1", "Clc1ccc(N(Cc2cccc(Cl)c2)c2ccccc2)cc1", "Clc1cccc(Cn2nc(-c3nnnc4ccccc34)c3ccccc32)c1", "O=C(c1ncnc2ccccc12)N1CCc2ccccc2C1", "Cc1ccc(C(=O)Nc2ccccn2)c(-c2cccc(Cl)c2)n1", "c1ccc(N2CCNCC2)cc1", "O=C(NCCCc1ccc(Cl)cc1)c1cnc2ccccc2c1", "Clc1cccc(Cc2cccc(CCCCc3ccccc3)n2)c1", "Clc1ccccc1", "NCc1cccc(-n2cc(Sc3ccccc3)c3ccccc32)c1", "COC(=O)c1cccc(-c2nc3ccccc3[nH]2)c1", "Cc1nnc(NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)s1", "C[NH+]1CCN(CCC(=O)NCc2cc(Cl)ccc2Cl)CC1", "CCc1nnc(-c2ccc(Nc3cc(Cl)nc(C)n3)cc2)o1", "Cn1ncc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)n1", "CCc1cccc(C[NH+]2CCN([C@H]3C(=O)CCCN3C)CC2)c1", "C[C@@H](NC(=O)CCc1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nsc2ccccc12", "O=C(c1csc2ccccc12)N1CCN(Cc2nncs2)CC1", "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "CSc1ccc(C(=O)Nc2cc(Cl)c(Cl)c(Cl)c2Cl)cc1", "CCCC(=O)Nc1ccc(N2CCN(C(=O)CC)CC2)cc1", "Clc1ccc(-c2nccnc2NCc2ncc(Cl)cn2)cc1", "O=C(Cc1nsc2ccccc12)N1CCN(c2cc(Cl)ccc2Cl)CC1", "O=C(Nc1ncccn1)N1CCN(c2cc(Cl)ccc2Cl)CC1", "O=C(Nc1cc(Cl)ccc1Cl)C1CCN(c2ncccn2)CC1", "Cc1nc(-c2cnc(NCc3cc(Cl)ccc3Cl)nc2)n[nH]1", "NC(=O)c1cc(Cl)ccc1Cl", "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl", "CC(C)n1c(-c2cc(Cl)ccc2Cl)nnc1N1CCN(C)C(=O)C1", "Clc1ccc(Cn2nnc(Cc3cc(Cl)ccc3Cl)n2)cc1", "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ncccn2)CC1", "Cn1cc(NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cn1", "O=C(Nc1ccc(-c2nc[nH]n2)nn1)c1csc2ccccc12", "O=C(Nc1snnc1-c1ccncc1)c1csc2ccccc12", "O=C(Nc1nsc2ccccc12)c1ccc(-c2nn[n-]n2)cc1", "Nc1ccc(Nc2ccc(-c3noc(C4CC4)n3)cc2)nn1", "Clc1ccc(CSc2nnc(-c3cc(Cl)ccc3Cl)o2)cc1", "O=C(NCc1cc(Cl)ccc1Cl)N1CCS(=O)(=O)C1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nnc2ccccn12", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1nsc2ccccc12", "Cc1nc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(C)s1", "COC(=O)N1CCC(c2nnc(-c3ccc(Cl)cc3)n2C)CC1", "Cc1nnc(-c2cnc3ccccc3n2)s1", "O=C(Cc1csc2ccccc12)NCc1ccc(Cl)nc1", "O=C(c1ccc([N+](=O)[O-])cn1)N1CCN(c2cc(Cl)ccc2Cl)CC1", "O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccn2)CC1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1Cl", "COc1ccc(N2CCN(C(=O)c3nc(C)sc3C)CC2)cc1", "O=C(c1ccc2c(c1)OCO2)N1CCC(c2n[nH]c3ccccc23)CC1", "O=C(NCc1nsc2ccccc12)N1CCC[C@H]2CCCC[C@H]21", "O=C(CCc1cc(Cl)ccc1Cl)NCc1ccc(Cl)cc1", "Cc1ncc(C[NH2+]C2CCN(c3cc(Cl)ccc3Cl)CC2)s1"], "t_gen": 39.706, "t_surrogate": 0.0, "t_oracle": 39.706, "t_ddpp": 5.136, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2500, "cumulative_ddpp_steps": 5000, "wall_sec": 4663.146, "elapsed_sec": 44.841}
{"epoch": 100, "f_star": 0.9744882583618164, "n_oracle_calls": 12524, "epoch_fa_scores": [-0.5577381253242493, -0.9048293828964233, -0.6801666617393494, -0.5378530025482178, -0.41276493668556213, -0.7438556551933289, -0.751288652420044, -1.0789415836334229, -0.8821284770965576, -0.9331549406051636, -0.8997073173522949, -0.7963395118713379, -0.3588043451309204, -0.625980794429779, -0.5688955187797546, -0.641503095626831, -0.5150150656700134, -0.4585002362728119, -0.708195149898529, -0.45021170377731323, -0.4627073109149933, -0.99070143699646, -0.7643027305603027, -0.5459803938865662, -0.3179859220981598, -1.0705902576446533, -0.9227674007415771, -0.8664241433143616, -1.4046050310134888, -1.2847003936767578, -0.0008227546932175756, -0.9577598571777344, -0.6631420850753784, -0.4184717833995819, -0.8185514807701111, -0.9403982162475586, -0.3026297390460968, -0.8285505175590515, -0.937717616558075, -0.3440054953098297, -0.6372084021568298, -0.7617349624633789, -0.8699532151222229, -0.6276543140411377, -0.7260068655014038, -0.8352483510971069, -1.0894558429718018, -0.4956793487071991, -0.8156078457832336, -0.6242577433586121, -0.6988831162452698, -0.8713271021842957, -0.5524658560752869, -0.7774028182029724, -0.4349910616874695, -0.8567339181900024, -1.1321851015090942, -1.186875343322754, -1.5219393968582153, -1.028988242149353, -0.1339816451072693, -0.6535515189170837, -0.5843082070350647, -0.8750577569007874, -0.9387208223342896, -0.9127188324928284, -0.6968091130256653, -0.729152262210846, -0.8078580498695374, -0.7727761268615723, -0.3928786516189575, -0.973432719707489, -0.5745724439620972, -1.0649325847625732, -0.8182507157325745, -0.53535395860672, -0.8238675594329834, -0.5444227457046509, -0.5481024980545044, -1.1811758279800415, -0.544219434261322, -0.9858353734016418, -0.699515700340271, -0.0940253958106041, -0.7770521640777588, -0.5765610933303833, -1.379156470298767, -1.4802006483078003, -0.7582743763923645, -1.0070573091506958, -0.10912422835826874, -0.39043542742729187, -1.0765001773834229, -0.8620426058769226, -0.8282817602157593, -0.7666715383529663, -1.355730652809143, -0.42017942667007446, -0.7755510210990906, -0.4164229929447174, -0.6825482845306396, -0.9198971390724182, -0.6921414732933044, -0.9297972917556763, -0.43576863408088684, -0.845300555229187, -0.969158947467804, -0.8527631163597107, -0.40861666202545166, -0.5155009031295776, -0.8445873856544495, -1.3621470928192139, -0.3885291516780853, -1.4901163578033447, -1.809934377670288, -0.9130614995956421, -0.8568341135978699, -1.391422986984253, -0.610685408115387, -1.7677514553070068, -1.0016711950302124, -0.8885780572891235, -0.8081757426261902, -0.6011368632316589], "epoch_fa_smiles": ["Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NCc1ccc(Cl)cc1", "Clc1cccnc1N1CCC(NC2CC[NH+](Cc3ccccc3)CC2)CC1", "Cc1nnc(NC(=O)C(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "O=C(c1ccc(Cl)c(Cl)c1)N1CC[NH+](Cc2ccc3c(c2)OCCO3)CC1", "O=C(NCc1ccc(Cl)cc1F)c1cnc(-c2ccc(Cl)cc2)s1", "CCc1nnc(-c2ccc(NC(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)s1", "COc1ccc(NC(=O)c2nnc(-c3ccc(Cl)c(Cl)c3)o2)cc1", "C[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CC[NH+]1Cc1ccccc1", "Cc1ccc(N2CCC[C@H](NC(=O)Nc3ccc(Cl)cc3)C2)nn1", "O=C(Nc1ccc(Cc2ccccn2)cc1)c1ccc(Cl)c(Cl)c1", "O=C(NC1CCCCC1)c1ccc(Nc2ncnc3ccccc23)cc1", "O=C(Nc1ccc(Cl)c(Cl)c1)N1CC[NH+](Cc2cccnn2)CC1", "Cc1nnsc1C[NH+]1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "COc1ccc(C(=O)N2CCN(c3nnc(-c4cccs4)s3)CC2)cc1", "CN(Cc1ccc(-c2nn[n-]n2)nc1)C(=O)C1CCC(F)(F)CC1", "CCc1ccc(CNC(=O)N2CCN(C)c3ccc(Cl)cc32)cc1", "COc1ccc(C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)ns2)cc1", "CCc1nnc(-c2ccc(NC(=O)N3CC(C)SC(C)C3)cc2)s1", "C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(Cl)nn3)cc2)CC1", "O=C(NCc1ncccc1Cl)c1ccc(-c2nc3ccccc3s2)cc1", "Cc1nc(C(=O)NC2C[NH+](Cc3nc4ccccc4s3)C2)c(C)[nH]1", "O=C(Cc1nsc2ccccc12)NC1C[NH+](Cc2ccncc2)C1", "O=C(NCc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cn2)CC1", "CSc1ccc(C(=O)Nc2nc3c(s2)CCN(C(C)=O)C3)cc1", "CCc1ncnnc1C(=O)Nc1ccc(-c2nc(C)c(C)s2)cc1", "COc1ccc(C(=O)NCc2ccc3c(c2)N=C(O)CS3)cc1", "C[NH+]1CCN(c2cc(C(=O)NCc3ccc(Cl)cc3)ccn2)CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cccc(N2CCOCC2)c1", "CCOc1ccc(NC(=O)c2ccc(S(C)(=O)=O)cn2)cc1", "Clc1ccc(-c2nn[n-]n2)c(Cl)c1", "O=C(Nc1ccc2nc(-c3ccc(Cl)cc3)sc2c1)c1ccc(Cl)c(Cl)c1", "C[NH+]1CCN(c2ccc(C(=O)NCc3cccnc3)cc2Cl)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc(N2CCOCC2)nn1", "C[C@H](NC(=O)c1ccc(-c2nn[n-]n2)cc1)c1ccc(Cl)c(Cl)c1", "O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCN(Cc2ccccn2)CC1", "C[NH+]1CCN(C(=O)c2ccc(NCc3ccc(Cl)nc3)cc2)CC1", "Cc1nnc(CN(C)C(=O)c2ccc(-c3ccc(Cl)cc3)nn2)s1", "COc1ccc(C(=O)Nc2ccc(-c3nnc4n3CCCC4)cc2)cc1", "CCc1cc([SH](C)(C)=O)ccc1CNC(=O)c1nccnc1C", "CCc1ccc(NC(=O)c2nc(-c3ccc(Cl)c(Cl)c3)ns2)cc1", "O=C(NCc1ccc(Cl)cn1)N1CCC(c2ccc(Cl)cn2)CC1", "O=C(NCc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ccc(Cl)nc1)N1CCC(OCc2ccc(Cl)cc2)CC1", "Cc1ccccc1N1CCN(C(=O)NCc2nc3ccccc3s2)CC1", "COc1ccc(C(=O)Nc2ccc(Cl)c(-c3n[nH]c(C)n3)c2)cc1", "COc1ccc(C(=O)Nc2ccc(-c3nnc4ccccn34)cc2)cc1", "O=C1CCN(C(=O)NCc2ccc(Cl)cc2)[C@@H]1c1ccccc1", "Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nnn1-c1ccccc1", "O=C(Nc1ccc(Oc2cccnn2)cc1)c1ccc(Cl)c(Cl)c1", "Cc1ccc(C(=O)N2CCN(C(=O)Nc3ccccc3Cl)CC2)nn1", "O=C(NCc1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(Cl)nn1", "Cc1ccc(NC(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "O=C(NCc1ccc(-c2ccc(Cl)cc2)nn1)c1ccc(Cl)cn1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccn2)cc1", "C[C@H]1CN(C(=O)NCc2nnnn2C)CC[C@@H]1c1ccc(Cl)cc1", "Cc1nc2ccc(C(=O)NC3C[NH+](Cc4ccncn4)C3)cc2o1", "CCc1noc(-c2ccccc2NC(=O)NC[C@H](C)[NH3+])n1", "CC[NH+]1CCC(NC(=O)Nc2ccc(C3CC3)nn2)CC1", "NC(=O)c1ccc(Cl)c(Cl)c1", "CC(C)C(=O)N1CCN(C(=O)Nc2ccc(C(C)C)cc2)CC1", "O=C(NCc1n[nH]c(-c2ccccc2)n1)c1c(Cl)ccc(Cl)c1Cl", "O=C(Nc1ccc(Cl)nn1)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(NCCc1ccc(Cl)c(Cl)c1)c1ccc(-c2nn[n-]n2)cc1", "O=C(NC1CCN(c2ccccn2)CC1)c1ccnn1C1CCCCC1", "Cc1ccc2nnc(C(=O)NC3C[NH+](Cc4ccccc4)C3)n2c1", "C[C@H]1C[NH+](C)CCN1C(=O)c1ccc(NC(=O)c2ccccn2)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(C2CC[NH2+]CC2)cc1", "O=C(NC1C[NH+](Cc2ccc(Cl)nc2)C1)c1ccc2n[nH]nc2c1", "COc1ccc(C(=O)Nc2ccc(-c3nnc(C)o3)c(Cl)c2)cc1", "C[NH+]1CCN(c2ccc(C(=O)NCc3ccc(Cl)cc3)nn2)CC1", "Cn1nnnc1Sc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1", "Cn1cnnc1C(=O)Nc1ccc(C[NH+]2CCC(C)(C)CC2)cc1", "Cc1cc2ccc(C(=O)N3CC[NH+](Cc4ccc(Cl)cc4)C[C@H]3C)cc2o1", "C[C@@H]1CN(C(=O)c2ccc(NCc3ccncc3)cc2)CC[NH+]1C", "C[NH+]1CCN(c2ccc(CNC(=O)c3cccc(Cl)n3)cc2)CC1", "Cc1ccc(N2CCC(C(=O)Nc3ccc4c(c3)CC(=O)N4)CC2)nn1", "O=C(c1ccc(-c2nn[n-]n2)cn1)N1CCN(Cc2ccccc2)CC1", "COc1cc(Cl)ccc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1", "COc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cc1Cl", "CC(C)C(C)(C)NC(=O)c1ccc(C(=O)N2CCCCC2)cc1", "O=C(Nc1nc(-c2ccncn2)ns1)c1ccc(C(F)(F)F)cc1", "CSc1ccc(NC(=O)C(=O)N2CCC[C@H](c3ccncn3)C2)cc1", "O=C(NCc1ccc(Cl)cc1)c1ccc(-c2ccc(Cl)cc2)nn1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nc(-c3ccc(Cl)cc3)sc2c1", "C[NH+]1CCN(c2ccc(NC(=O)Nc3ccc(Cl)nn3)cc2)CC1", "NC(=O)c1ccc(C(=O)NCc2nc3ccc(Cl)cc3s2)cc1", "Cc1nnc(C(=O)Nc2ccc(N)cc2)s1", "C[C@@H]1CN(C(=O)Nc2ccc(C[NH+]3CCCCC3)cc2)C[C@H](C)O1", "COc1cccc(N2CCN(C(=O)Nc3ccc4nnsc4c3)CC2)c1", "CCOc1cccc(NC(=O)c2ccc3c(c2)CCC(=O)N3)n1", "Clc1ccc(-c2ccc(N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)nn2)cc1", "O=C(c1ccc2c(n1)OCCO2)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1", "CSc1ccc(CCNC(=O)Nc2ccc(Cl)nn2)cc1", "Cc1ccc(C[NH+]2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nn1", "O=C(Nc1ccc(Cl)nc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1ccc(N2CCN(C(=O)NCc3ccc(Cl)cn3)CC2)nc1", "Clc1ccc(N2CCCCC2)cc1Cl", "Cn1nnnc1-c1ccc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc1", "Cc1ccc(N2CCN(C(=O)NCc3ccc(Cl)cc3)CC2)nn1", "Cc1nc(C)nc(CSCc2nnc(-c3ccc(Cl)cc3)o2)n1", "Cc1nc(CNC(=O)c2ccccn2)nc(-c2ccccc2)c1C", "O=C(NCC1C[NH+](Cc2snnc2Cl)C1)c1cccnc1", "O=C(NCc1ccc(-c2ccccc2)cc1)c1cnc2nccnc2n1", "O=C(Nc1ccc(Cl)cn1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1nsc(Sc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)n1", "Cn1cc(C(=O)NCC(=O)Nc2ccc(Cl)c(Cl)c2)cn1", "Cc1nocc1C[NH+]1CC(CNC(=O)c2ccsc2Cl)C1", "Cc1ccc(C(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "Cc1cc(C)c(C(=O)NCc2nnc(-c3ccccc3)s2)c(C)n1", "O=C(Nc1ncnc2nccnc12)N1CCC(CC2CCCCC2)CC1", "C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(Cl)nn3)cc2)CC1", "CC(C)NC(=O)N(C)Cc1cccc(N2CCSCC2)c1", "CC(C)C(O)=Nc1ccc(C(=O)NCc2nc3ccc(Cl)cc3s2)cc1", "Clc1ccc(C2CCOCC2)c(Cl)c1", "O=CNCC1C[NH+](CC2CCOCC2)C1", "O=C(NCC1C[NH+](Cc2nnns2)C1)c1ccccc1Cl", "COC(=O)c1ccc(Cc2nnc(-c3ccc(F)c(C)c3)o2)cc1", "CCc1ccc(CCNC(=O)Nc2ncc(O)cn2)cc1", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2nnc(C3CC3)s2)CC1", "NC1CC[NH+](Cc2cccs2)CC1", "[NH3+][C@@H]1CCCN(C(=O)c2ccc(NCc3cccc(Cl)c3)cc2)C1", "Cc1ccc(Sc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nn1", "O=C(N[C@@H]1CCC[NH+](Cc2ccc(Cl)cc2)C1)c1ccc(Cl)nc1", "Cn1nnnc1-c1ccc(C(=O)N[C@@H]2CCC[NH+](C3CCCC3)C2)cc1"], "t_gen": 46.417, "t_surrogate": 0.0, "t_oracle": 46.417, "t_ddpp": 5.235, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2525, "cumulative_ddpp_steps": 5050, "wall_sec": 4714.799, "elapsed_sec": 51.652}
{"epoch": 101, "f_star": 0.9744882583618164, "n_oracle_calls": 12648, "epoch_fa_scores": [-0.31505995988845825, -2.0822067260742188, -0.6141586303710938, -0.5033550262451172, -0.9680787920951843, -0.7782859206199646, -1.5033377408981323, -1.8578304052352905, -0.5748711824417114, -1.6292850971221924, -0.6506346464157104, -0.8653092384338379, -1.1556628942489624, -0.6138842701911926, -0.9471510648727417, -0.6986595988273621, -0.13044576346874237, -1.521888017654419, -0.5439427495002747, -0.14624261856079102, -1.3757439851760864, -1.8324214220046997, -0.40568891167640686, -1.1496182680130005, -0.9659740328788757, -0.835778534412384, -0.6369355320930481, -0.23662739992141724, -0.7211034893989563, -0.9066891670227051, -0.9404618144035339, -1.7050968408584595, -0.9787495732307434, -0.8509438037872314, -0.5563868284225464, -0.8219389319419861, -0.8343049883842468, -0.8810842037200928, -0.34355494379997253, -0.7527169585227966, -0.7841769456863403, -1.0072098970413208, -0.366005539894104, -0.8115416765213013, -1.8304095268249512, -1.4043084383010864, -0.4451144337654114, -1.3800486326217651, -0.23652927577495575, -0.5358827114105225, -0.38940560817718506, -0.49995580315589905, -0.37950602173805237, -0.7711505889892578, -0.6664302349090576, -0.6617890000343323, -0.13042868673801422, -0.22687970101833344, -0.13044679164886475, -0.8271873593330383, -1.1067992448806763, -1.2968140840530396, -0.9895259737968445, -1.8578330278396606, -0.8982592225074768, -0.7008974552154541, -0.7768124341964722, -0.866225004196167, -1.976650595664978, -1.891252040863037, -0.721419632434845, -1.0663886070251465, -0.6026455163955688, -0.7738490104675293, -0.30561134219169617, -0.752228856086731, -0.4747121036052704, -0.5249031186103821, -0.5945190191268921, -0.49367836117744446, -0.6030357480049133, -0.6139375567436218, -0.9667484760284424, -0.8565811514854431, -0.5374569296836853, -1.857832670211792, -1.476838231086731, -1.385636806488037, -0.7764250040054321, -0.7345919013023376, -1.8578317165374756, -1.675870418548584, -0.6259710192680359, -0.4402880072593689, -0.805814802646637, -0.6377051472663879, -1.3330321311950684, -0.5328572988510132, -1.6344707012176514, -2.105450391769409, -1.5219395160675049, -1.1482309103012085, -1.911352515220642, -1.7218159437179565, -0.6801151037216187, -1.0940769910812378, -0.87474125623703, -0.9409174919128418, -1.1159679889678955, -0.6469520330429077, -1.2096195220947266, -1.9553393125534058, -1.702804446220398, 0.029193349182605743, -0.7372636795043945, -0.8758105039596558, -1.7407561540603638, -2.000694513320923, -1.911352276802063, -1.643862247467041, -0.7852809429168701, -1.5434237718582153, -0.9060603380203247, -1.5665966272354126], "epoch_fa_smiles": ["CCc1cc(Cl)c(NC(=O)c2cnc(C)nc2C)cc1Cl", "OCc1ccccc1", "CCc1ccc(C(=O)N2CCC(c3ccc(C)nn3)CC2)nn1", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)nn3)CC2)nc1", "CCN1CCN(c2ccc(Cc3nnc4ccccn34)cc2)CC1", "CCc1nnc(N2CCC(C)CC2)n1Cc1ccc(Cl)cc1", "CC(C)(CS)N=C(O)[C@H](Cc1ccccc1)NCc1ccccc1", "Clc1ccccc1Cl", "CCn1c(NC(=O)c2nc3ccccc3s2)nc2ccccc21", "NC(=O)c1nc2ccccc2s1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "CCn1c(C(=O)Nc2ccc(Cl)cc2)nc2c1=CC=CC=CC=2", "Clc1cccc(CN2CC[NH+](Cc3ccc(Cl)nc3)CC2)c1", "C=C1C(=O)N(c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C1=O", "COc1ccc(C[NH+]2CCN(c3nc4ccccc4s3)CC2)cc1", "CCn1c(Cc2ccc(Cl)cc2)nnc1N1CCC(C)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Clc1ccc(-c2ccccc2)cc1Cl", "O=C(NCCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl", "CC(C)(C)C(O)=NC(Cc1ccc(Cl)c(Cl)c1)N1CCC(C(O)=NC2CCCCC2)CC1", "NC(=O)Nc1ccccc1C[NH+]1CCN(c2ccccc2)CC1", "c1ccc(CNCc2ccccc2)cc1", "Cc1ccc(C[NH+]2C[C@@H]3CCC[C@H]2CN3c2ccc(Cl)cc2)c(C)n1", "COC(=O)c1ccc(CNc2nnc(Cl)s2)cc1", "CCn1nnnc1C[NH+]1CCN(C(=O)CC(C)(C)C)CC1", "CN(Cc1cccs1)C(=O)c1cn(C)c2cc(Cl)ccc12", "Cc1nc(C)c(C(=O)N2CCC(C(=O)N3CCCC3)CC2)s1", "Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CC[C@@H](C)C(C)(C)C1", "CCn1nc(C)nc1C[NH+]1CCN(c2ccc(Cl)cc2)CC1", "COc1ccc(Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)cc1", "CC(C)(C)C(=O)N(Cc1ccccc1)c1ccc(Cl)c(Cl)c1", "C=C1CC(=O)N(c2ccccc2)C1=O", "CC1CN(Cc2ccc(-n3cnnc3S)cc2)CCS1", "CCc1ccc(Cn2c(C)nnc2N2CCC([NH3+])CC2)cc1", "Cc1nccnc1C(=O)N1CCC2(CCN(c3ccc(Cl)cc3)CC2)C1", "COc1cnc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1", "Cc1nnc(C[C@H]2CCN(C(=O)c3cccc(Cl)c3)C2)s1", "CCC(=O)N1CCC(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1", "Cc1cc(C(=O)NCc2ncc(Cl)cc2Cl)cc(C)c1C", "Cc1nnc(C[NH+]2CCN(Cc3ccc(Cl)cc3C)CC2)s1", "COC1CC[NH+](Cc2nccnc2-c2nc3ccccc3s2)CC1", "CCOc1ccc(NCc2ccc(Cl)cc2Cl)nn1", "CC(C)c1nnc(C(=O)Nc2n[nH]c3ccc(Cl)cc23)s1", "COc1cccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)n1", "O=C(N1CCNCC1)N1CCOCC1", "Cc1nnnn1C1CCCN(C)CC1", "CCc1nc([O-])nc2cnc(NCc3ccc(Cl)cc3)nc12", "COc1ccc(C[NH+]2CCN(C(=O)C(C)(C)C)CC2)cc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Cc1cnc(C)c(C(=O)NCCc2ccc(Cl)c(Cl)c2)n1", "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ccccc2n1", "CN(C(=O)N1CCC(c2nnnn2C)CC1)c1cccc(Cl)c1", "O=C1CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "O=S(=O)(Nc1ccc(N2CCCC2)cn1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1cccc(Cl)c1)C1CCN(c2ncncc2Cl)CC1", "CSc1ccc(C(=O)N2CCN(c3cccc(Cl)n3)CC2)nc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "CC(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1", "Cc1ncc(-c2ccc(Cl)c(Cl)c2)s1", "O=CN1CCN(c2ccc(Cl)c(Cl)c2)C1", "C=C1C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O", "Clc1ccccc1Cl", "O=C([O-])C[NH+]1CCC(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1", "COC(=O)[C@H]1CC[C@@H](C)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1", "CC(C)CN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "O=C(NCC(=O)N1CCSCC1)c1ccc(Cl)c(Cl)c1", "CCOCCN1CCOCC1", "Clc1ccccc1Cl", "COc1ccc(C(=O)N2CCN(c3cncc(Cl)n3)CC2)nc1", "O=C(C1CC[NH+](Cc2cccc(Cl)c2)CC1)N1CCCSCC1", "CCc1nsc(N2CC[C@@H]3CC[NH+](CC4CCCCC4)C[C@H]3C2)n1", "Cc1nnc(C(C)N2CCN(Cc3cccc(Cl)c3)CC2)s1", "CC(C)(C)OC(=O)N1CCN(C(O)=NC2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1", "C=CC(=O)N(c1ccc(Cl)c(Cl)c1)[C@H](C)C(C)(C)C", "CCc1nc2ccc(NC(=O)c3ccc4nnnn4c3)cc2s1", "CSc1cccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)n1", "Cc1cnc(NC(=O)c2ccc(N3CCSCC3)nc2)c(C)n1", "Cc1nc(C)c(C(=O)N2CCN(Cc3ncccc3Cl)CC2)s1", "Clc1ccc(Cc2nc(Cc3ccccc3Cl)no2)cc1Cl", "CC[C@H]1C[C@H]1C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "CCc1ccc(C[NH+]2CCN(c3nc4ccccc4s3)CC2)cc1", "CCc1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)cc1", "C=C1C(=O)N(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C1=O", "Clc1ccccc1Cl", "CC(C)COC(=O)N1CCC(C(O)=NC2CC2)CC1", "Clc1ccc(N2CCCC2)cc1Cl", "C[C@@H]1CCCN(C(=O)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1", "O=S(=O)(NC1CC[NH+](C2CCCC2)CC1)c1ccc(Cl)c(Cl)c1", "Clc1ccccc1Cl", "NC(=O)c1ccc(Cl)c(Cl)c1", "Cc1nnsc1C(=O)N1CC[NH2+]C[C@@H]1c1cccc(N(C)C)c1", "CSc1ccc(-c2nnc(C(=O)N3CC[NH2+][C@H](C)[C@@H]3C)s2)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)nc1", "C[NH+]1CCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "C[NH+]1CCN(Cc2ccc(Cl)c(Cl)c2)CC1", "Cc1nc(C)c(CNC(=O)c2ccc(Cl)c(Cl)c2)s1", "CC(C)(C)Cn1cnnc1C1CC1", "Cc1cccnc1", "COc1ccc(C(=O)NCC2CCC(C)S2)cc1", "CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)nc1", "c1ccc(-c2ccccc2)cc1", "Clc1ccc(N2CCNCC2)cc1", "O=C(c1nccnc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1", "Cc1ccc(NC2CC[NH+](Cc3cccc(Cl)c3)CC2)nn1", "Clc1ccc(C[NH+]2CCN(Cc3cnccn3)CC2)cc1Cl", "O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)N[C@H]1CCCSC1", "CCc1nc(NCC2CCCCC2)ncc1S(N)(=O)=O", "Cc1ccc(CNc2nnc(-c3ccc(Cl)cc3)s2)c(C)c1", "CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Cc1ccc(Cl)cc1", "O=[SH](=O)c1ccc(Cl)c(Cl)c1", "C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)[C@H](c2ccc(Cl)cc2Cl)C1", "O=S(=O)(NC1CC[NH+](C2CCCC2)CC1)c1ccc(Cl)c(Cl)c1", "CCC(=O)N1CCC(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1", "Nc1ccc(Cl)c(Cl)c1", "CC[C@H](C)CC(N)=O", "c1ccc(-c2ccccc2)cc1", "CCN1CCC(c2ccc(S(C)(=O)=O)cc2)C1", "Cc1nn(C)cc1-c1cnc(NCc2ccc(Cl)cc2)nc1", "NS(=O)(=O)c1cccc(CS)c1Cl", "CC(C)[NH+]1CC[NH+](Cc2nc(-c3cccc(Cl)c3)no2)CC1", "O=C(NCc1cncc(Cl)c1)NC1CCCCC1"], "t_gen": 41.547, "t_surrogate": 0.0, "t_oracle": 41.547, "t_ddpp": 4.578, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2550, "cumulative_ddpp_steps": 5100, "wall_sec": 4760.925, "elapsed_sec": 46.126}
{"epoch": 102, "f_star": 0.9744882583618164, "n_oracle_calls": 12772, "epoch_fa_scores": [-0.4605698585510254, -1.5945677757263184, -0.6532533168792725, -0.9440134763717651, -0.9384568929672241, -0.8598289489746094, -0.6587280631065369, -0.32388806343078613, -0.6988674402236938, -0.5778918266296387, -0.604402482509613, -0.7005677819252014, -0.9931603670120239, -0.2725240886211395, -1.1498770713806152, -1.2854914665222168, -0.8261682987213135, -1.948621392250061, -1.9342905282974243, -1.043593406677246, -0.6430466175079346, -0.8857830762863159, -0.8102694153785706, -0.7061870098114014, -0.8493250608444214, -0.9293854236602783, -1.0095525979995728, -0.7661814093589783, -1.0094548463821411, -0.8385121822357178, -0.3347339332103729, -0.8858516216278076, -1.0984585285186768, -1.3482807874679565, -0.1360592544078827, -0.8820347189903259, -1.1714597940444946, -0.7555748224258423, -1.1313623189926147, -0.9338532090187073, -0.6630943417549133, -0.9104514122009277, -0.6154194474220276, -0.622895359992981, -0.4554683566093445, -0.7279972434043884, -0.6681398153305054, -0.7667442560195923, -0.7586163878440857, -1.0250648260116577, -0.8832151293754578, -0.5314629077911377, -1.4905400276184082, -1.153936743736267, -0.9883896708488464, -0.6144169569015503, -0.4539087116718292, -0.673592746257782, -0.5992569923400879, -0.872530996799469, -0.7824549078941345, -0.39556577801704407, -1.179561972618103, -0.7218631505966187, -0.7593846917152405, -0.5941711068153381, -1.5757417678833008, -0.28088706731796265, -1.2699168920516968, -0.5514377355575562, -0.817184329032898, -0.9489201903343201, -0.6984266638755798, -0.7649595141410828, -0.8250949382781982, -0.9099480509757996, -1.138974905014038, -0.62612384557724, -1.258089303970337, -1.1167471408843994, -0.46719974279403687, -0.8335567116737366, -0.11381985247135162, -0.9074284434318542, -0.9620018601417542, -0.682176947593689, -0.793755054473877, -1.2174890041351318, -0.7267186045646667, -1.302633285522461, -0.42180031538009644, -0.8241283297538757, -0.8342779278755188, -0.9861356616020203, -0.2574153244495392, -0.6733825206756592, -0.13298186659812927, -0.10756563395261765, -0.40908950567245483, -0.3750242590904236, -1.2107601165771484, -0.5362864136695862, -1.0211036205291748, -0.8855164051055908, -0.42498961091041565, -0.8858205080032349, -1.2981635332107544, -0.7998102307319641, -0.31602728366851807, -1.2293237447738647, -0.8627400398254395, -0.6949846148490906, -0.7342120409011841, -1.282439947128296, -0.5235052704811096, -1.7340489625930786, -2.5206708908081055, -1.031990647315979, -1.2844520807266235, -1.5337905883789062, -1.431674838066101, -0.7466825842857361, -0.8842458128929138, -0.31828591227531433], "epoch_fa_smiles": ["O=C(Nc1nnc(-c2cnc(Cl)s2)s1)c1ccc(Cl)cc1", "O=C(CC1CCCCC1)NCC[NH+]1CC[C@]2(CC[NH2+]C2)C1", "Clc1ccc(-c2ccc(C[NH+]3CCc4ccc(Cl)cc4C3)cc2)cc1", "O=C(Nc1cccc(Cl)c1)N1CCCC(C(O)=NC2CCCCC2)C1", "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Cl)nc1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2nccnc2Cl)CC1", "Cn1nnnc1C(=O)N[C@H]1CCCN(c2ncc(Cl)cc2Cl)C1", "Cc1nsc(CNC(=O)CN2CCc3ccc(Br)cc32)n1", "Cc1cc(Cl)cnc1N1CCC[C@@H](NC(=O)c2nccn2C)C1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(C(F)(F)F)nc1", "Cc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)s1", "O=C(C[NH+]1CCC[C@H]1C1CCCC1)Nc1cnc(Br)cn1", "CC(C)(C)c1nnc(-c2ccc(-c3nc4ccc(Cl)cc4s3)cc2)o1", "CC(C)(C)NC(=O)C[NH+]1CCN(c2ccc(Cl)cn2)CC1", "C[C@@H]1CCCC[NH+]1CC(=O)N1CC[NH+](Cc2cccnc2)CC1", "O=C(N[C@@H]1CCC[NH+](C2CCOCC2)C1)c1cc(Cl)ccc1Cl", "NCc1ccc(Cl)cc1", "CS(=O)(=O)c1ccccc1", "Cc1nnc(-c2ccc(NC(=O)CC3CCCC3)cc2)s1", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1cccnc1Cl", "O=C(CCc1ccc(Cl)cn1)NCc1ccc(Cl)cc1Cl", "CC(C)c1c(N2CCOCC2)nnn1Cc1ccc(Cl)cc1", "Cc1csc([C@@H]2CCN(C(=O)c3ccnn3C(C)C)C2)n1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1cnc(Cl)cn1", "Cc1cc(C(=O)NC2CCN(C(=O)C(C)C)CC2)sn1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)N1CCc2ccccc2C1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nc3)CC2)cc1", "CC(C)Sc1nnc(NS(=O)(=O)c2ccccc2Cl)s1", "CC(C)c1ccc(Cl)cc1C(=O)Nc1ncc(Cl)cc1Cl", "CC(C)Oc1ccc(-c2nnc(-c3ccc(Cl)nn3)o2)cc1", "CC(C)SCC(=O)Nc1ccc2c(c1)C(=O)N2C", "CC(C)NCc1ncnc2ccccc12", "Cc1nccc(Nc2nc(-c3ccc(Cl)cc3)n3ccc(Cl)cc23)n1", "C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1", "O=C(Cc1ccc(Br)cn1)NC1(c2ccccn2)CCC1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nn1", "Cc1ccc(CC(=O)NCc2nc3ccccc3s2)cc1", "O=C(C[NH+]1CCCCC1)Nc1ccc(-c2ncccc2Cl)nc1", "Cc1cc(CNC(=O)c2nc3ccccc3s2)nc(C)n1", "Cc1ccc(CNC(=O)CCc2ccc(Cl)cc2Cl)nn1", "Cc1nnc(NC(=O)c2nnnn2-c2ccc(Cl)cc2)s1", "O=C(Nc1ccccn1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "Cc1nsc(N2CCC[C@@H](NC(=O)c3cc(Cl)sn3)C2)n1", "C[C@@H]1CCC[C@@H]([NH+]2CC(NC(=O)c3ccc(Cl)nn3)C2)C1", "O=S(=O)(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1", "CC(C)(C)CCn1nnnc1NC(=O)c1ccc(Cl)nc1", "Clc1ccc(C[NH2+]C2CCN(c3ncc(Cl)cn3)CC2)nc1", "O=C(CCc1nn[n-]n1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(Cc1ccc(Cl)cc1)NCCc1ccc(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "NC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1", "O=C(Cc1ccc(Cl)cn1)NC1CC([NH+]2CCCCC2)C1", "CCNC(=O)C1CC[NH+](Cc2nnc(Cl)s2)CC1", "Cc1cc(Cl)cnc1NC(=O)C1CCN(c2ncccn2)CC1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(-c2ccc(Cl)cc2)cc1C(=O)NC1CC[NH2+]CC1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)s1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)nn1", "CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl", "O=C(NC1CCN(c2nccnn2)CC1)c1ncc(Cl)cc1Cl", "CC(C)(C)C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(Cc1nnc(Cl)s1)Nc1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1nnc2ccccn12)c1ccc(-c2nn[n-]n2)cc1", "Cc1nnc(N2CCC(NC(=O)c3ccc(Cl)s3)CC2)s1", "CC1CC[NH+](CC(=O)Nc2ccc(C(=O)[O-])cc2)CC1", "Cc1nc(CC(=O)N2CCN(c3ccc(Cl)cc3)[C@H](C)C2)c(C)s1", "O=C(NC1CCCC1)C(=O)N1CCC[C@H](c2cccnc2)C1", "O=S(=O)(Nc1ccc(-c2nn[n-]n2)nc1)c1ccc(Cl)c(Cl)c1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1F", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cncc(Cl)n1", "CC(C)c1ccccc1N1CCN(C(=O)c2cnnn2C)CC1", "CC(C)c1cccnc1C(=O)N1CCN(c2ncccn2)CC1", "CC(C)N1CCN(C(=O)c2ccc(N3CCSCC3)nc2)CC1", "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1", "CSc1ccc(NC(=O)[C@@H](C)CCCN2CCCN=C2O)cc1", "Cc1nc(N2CCC[C@H]([NH2+]Cc3ccc(Cl)cc3)C2)c(C)s1", "CC(=O)N1CCN(C(=O)CSc2ccc(Cl)cc2)CC1", "O=C(Cc1nc2ccccc2[nH]1)NCc1ccc(Cl)cc1", "O=C(Nc1nc(C2CCCC2)ns1)c1ccc(Cl)c(Cl)c1", "O=C(N[C@H]1CCN1c1ccc(Cl)cn1)c1ccc(Cl)cn1", "O=C(NCc1cc(Cl)ccc1Cl)c1cc(Cl)c(Cl)cc1Cl", "Cn1ncc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "CC(=O)N1CCC(NC(=O)c2cc(Cl)cc(Cl)c2)CC1", "C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)nc1)c1cc2cc(Cl)ccc2[nH]1", "Cc1ccccc1NC(=O)c1ccc(Cl)nn1", "Cc1nc(C(=O)NCc2ccc3c(c2)CC[NH2+]C3)c(C)s1", "CC(C)(C)C(=O)Nc1ccc(CN2CCSC2=O)cc1", "O=C(N[C@H]1CCCN(c2ncncc2Cl)C1)c1ccc(Cl)nn1", "Nc1nccnc1N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "CCCCC(=O)NC1CCN(C(=O)c2ccc(Cl)cn2)CC1", "CC(C)c1nnc(CNc2nc3c(nc2Cl)CCC3)s1", "CC(C)c1nnc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "CC(C)c1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)nn1", "CC(C)N1CCC(NC(=O)c2nc(Cl)nc(Cl)c2Cl)CC1", "CC(C)c1nsc(N2CCN(C(=O)c3ncccc3Cl)CC2)n1", "CC(C)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1Cl", "CC(C)n1ncc(C(=O)N[C@H]2CCOC23CCCCC3)n1", "CC(C)c1nnc(N2CCN(C(=O)c3ccccc3Cl)CC2)s1", "CC(C)Oc1cc(Cl)ccc1C[NH+]1CC[C@@H]([NH3+])[C@H](C)C1", "CC(C)n1nnnc1-c1ccc(C[NH+]2CCC[C@H](C)C2)cc1", "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)nn1", "CC(=O)NC1CCCN1C(=O)Cc1ccc(Cl)cc1Cl", "CC(C)CNC(=O)C[NH+]1CCC[C@H](c2ccc(Cl)cc2)C1", "CC(C)[C@H](C)C(=O)N1CCC(C(=O)Cc2ccc(Cl)cc2)CC1", "Cc1ncc(C(=O)Nc2ccc(Cl)cc2Cl)c(C(C)C)n1", "CC(C)SC(=O)C[S+]([O-])C(=O)Nc1ccc(Cl)cc1", "CC(C)c1ccc(OCC(=O)N2CCSc3cccnc32)cc1", "CC(C)[NH+]1CCN(C(=O)CNc2ccc(Cl)cc2Cl)CC1", "O=C(C[NH+]1CCN(c2ncc(Cl)cc2Cl)CC1)NC1CC1", "O=C(Nc1ccc(N2CCCC2)nc1)C(=O)N1CCCCC1", "CC(C)c1nnc(-c2ccc(Nc3ncc(Cl)cn3)cc2)s1", "Clc1cnc(Nc2ccccc2)cn1", "C", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(Cc1ccc(F)cc1)N1CCN(CC2CSC2)CC1", "CCCCC(=O)N1CCC[C@@H](NC(=O)CC2CCOCC2)C1", "CC(=O)N[C@H]1CCCN(C(=O)Cc2ccc(Cl)cc2)C1", "O=C([O-])c1ccc(SCc2nnc3ccc(Cl)cn23)cc1", "CC(C)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1Cl", "CC(C)c1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2Cl)n1"], "t_gen": 40.005, "t_surrogate": 0.0, "t_oracle": 40.005, "t_ddpp": 5.014, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2575, "cumulative_ddpp_steps": 5150, "wall_sec": 4805.944, "elapsed_sec": 45.019}
{"epoch": 103, "f_star": 0.9744882583618164, "n_oracle_calls": 12896, "epoch_fa_scores": [-0.8518543243408203, -0.7957295775413513, -0.7166977524757385, -0.8140534162521362, -0.43249285221099854, -1.0825169086456299, -0.9736790060997009, -0.6826202869415283, -0.8374539613723755, -0.6354747414588928, -0.9401589632034302, -0.893065333366394, -0.7707386016845703, -1.3140891790390015, -0.7763619422912598, -1.0077390670776367, -1.2468434572219849, -0.9294450879096985, -0.7997044920921326, -0.8093006610870361, -0.7046550512313843, -0.9182569980621338, -0.4662887156009674, -1.4174368381500244, -0.6602293252944946, -0.7882921099662781, -0.7027136087417603, -1.0634251832962036, -0.6905695796012878, -0.4538309574127197, -0.5970586538314819, -0.7510988116264343, -0.3833889961242676, -0.8757042288780212, -0.9158868193626404, -0.7759438753128052, -0.2786412239074707, -0.9095379114151001, -0.9936171770095825, -0.9683860540390015, -0.5899937748908997, -1.0210082530975342, -0.755259096622467, -0.5565567016601562, -0.7941393852233887, -0.709297776222229, -0.9464282393455505, -1.0203137397766113, -0.9859263300895691, -1.4564181566238403, -0.802211344242096, -0.5172411799430847, -0.9307877421379089, -0.9222672581672668, -0.8509394526481628, -2.045175552368164, -1.2653130292892456, -0.07799911499023438, -0.7993640303611755, -0.6385685801506042, -0.23980073630809784, -0.8549085259437561, -0.9025739431381226, -0.8468237519264221, -0.8784481883049011, -1.0024832487106323, -1.1557782888412476, -1.2578884363174438, 0.045719604939222336, -1.5731102228164673, -0.6068466901779175, -0.990120530128479, -0.49135860800743103, -1.0390419960021973, -0.35569247603416443, -0.7101015448570251, -0.601447582244873, -0.7402627468109131, -0.4535723030567169, -0.41498011350631714, -0.35871702432632446, -0.9700880646705627, -0.6154150366783142, -1.1416202783584595, -1.5581103563308716, -1.0053874254226685, -0.6826614141464233, -0.8460347652435303, -0.9288120269775391, -0.6665827035903931, -1.2851612567901611, -0.6316297650337219, -0.49637818336486816, -1.0060672760009766, -1.0017552375793457, -0.9644103646278381, -0.4289935529232025, -0.7189878225326538, -0.8684036135673523, -0.7400707602500916, -0.9020683169364929, -0.6637837886810303, -0.6618075966835022, -1.2740881443023682, -1.314941167831421, -1.020764946937561, -0.8743153214454651, -0.5191035866737366, -0.6858473420143127, -0.8514901995658875, -0.7245296835899353, -0.5071465373039246, -0.3814476430416107, -1.7381634712219238, -0.725998044013977, -1.129717230796814, -0.01935555972158909, -1.687664270401001, -0.82327800989151, -0.9965945482254028, -0.8595942258834839, -0.576042115688324, -1.014939308166504, -1.0221328735351562], "epoch_fa_smiles": ["Clc1ccc(C[NH2+]C2CCN(c3cccnn3)CC2)cc1Cl", "O=C(c1ccccn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1nnc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "c1ccc(-c2nnc(C[NH+]3CCN(c4ncccn4)CC3)s2)cc1", "CC(C)c1nnc(C(=O)N2CCN(c3ncccc3Cl)CC2)s1", "CSc1cc(Cl)c(Cl)cc1Cl", "C[NH+]1CCN(c2ccc(CNc3ccc(Cl)cn3)cn2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "C[NH+](C)C1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1", "O=C(N[C@H]1C[C@H]1C1CC1)c1cnn(-c2ccc(Cl)cc2)c1", "Nc1nccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1ccccn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(CC2CC2)nc1)N1CCC2(CCCC2)C1", "O=C(Nc1ccc(-n2cncn2)cc1)c1ncc2sccc2n1", "CC(C)(C)C[NH+]1CCC[C@H](NC(=O)c2ccc(Cl)cn2)C1", "C[C@@]1(Cc2ccc(Cl)cc2)CC[NH+](Cc2ccccc2Cl)C1", "Cc1nc(N)nc(C[NH+]2CCC[C@@H](Cc3ccccc3)C2)n1", "C[C@@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3ncccc3Cl)CC2)C1", "c1ccc(Cc2nnc(N3CCN(c4ccccn4)CC3)s2)nc1", "O=C(c1nccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1ccncc1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1noc(CS[C@H]2C[C@@H]3CN(c4nnnn4C)C[C@@H]3C2)n1", "[NH3+]CC1CCCN1C(=O)NCc1ccc(Cl)cc1", "Cn1nc(C(=O)NCc2ccc(Cl)nn2)c2ccccc21", "C[C@H]1CN(c2nnc(C3CC3)n2Cc2ccccc2)CCS1", "Cc1nc(C)nc(CNc2ccc(C(F)(F)F)cc2)n1", "O=C(NCc1nnns1)N1CCC(C2CC2)CC1", "O=C(Nc1nnc(-c2ccccc2)s1)c1nc2ccccc2s1", "Cc1nnnn1-c1ccc(C(=O)Nc2ccc(Cl)cc2)c(Cl)c1", "Cc1nc2ccc(C(=O)Nc3cnn(C(C)C)n3)cc2s1", "O=C(c1ccc(Cl)cc1Cl)N1CCC[C@@H](Cc2cccnc2)C1", "Clc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "CC(C)N1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)nn3)CC2)cc1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCCC[C@@H]1c1ccc(Cl)cc1", "O=C(c1ccccn1)N1CCC[C@@H]1Cc1nc2ccccc2s1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nn3)CC2)cc1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nc[nH]n4)cc3)CC2)nc1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nn1", "CC(C)CC[NH+]1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "Cc1csc(C(=O)N2CC[NH+](Cc3nnc(C)s3)CC2)n1", "Cc1nccc(N2CC[NH+](Cc3nnc(C4CC4)s3)CC2)n1", "O=C(c1ncncc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "C[C@@H]1CN(C)CC[NH+]1Cc1nnnn1Cc1ccc(Cl)cc1", "C[C@H]1C[NH+](Cc2ccccc2)CCN1C(=O)c1ccc(Cl)nn1", "CC1CC[NH+](Cc2ccc(C(=O)N3CCN(C)CC3)cn2)CC1", "Cn1nc(CNC(=O)c2cccnc2)c(C2=CCCCC2)n1", "CC(C)[NH+]1CCC(C(=O)N[C@@H]2CCOC3(CCC3)C2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccncc2)CC1", "Cn1nccc1C(=O)N1CCC(Cc2ccc(Cl)cc2Cl)CC1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cn1", "O=C(c1cc(Cl)ccc1Cl)N1CC[NH+](Cc2cccnc2)CC1", "Clc1ccc(-c2nc(C3CC[NH+](CC4CC4)CC3)no2)cc1", "NCC1CCCCC1", "CN1CC[C@H]([NH+]2CCN(C(=O)NCCC(C)(C)C)CC2)C1", "O=C(NCc1c(Cl)cc(Cl)cc1Cl)c1ccc(Cl)cc1Cl", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)nn1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(Cl)cc1", "Clc1ccc(CNc2ncc(-c3nn[n-]n3)cc2Cl)cc1Cl", "O=C(CCc1nn[n-]n1)N1CCC[C@@H](Cc2ccc(Cl)cc2)C1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(CC2COC2)CC1", "Cn1nncc1C(=O)N1CC[NH+](CCc2ccc(Cl)cc2)CC1", "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "COc1ccc(C(=O)N2CCC([NH+]3CCC(C)CC3)CC2)cn1", "Clc1ccc(-n2nnnn2)cc1Cl", "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "O=C(NCc1ncc(Cl)cc1Cl)c1c(Cl)cc(Cl)cc1Cl", "Cc1nncn1-c1ccccc1Cl", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CCC(N=C(O)N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1", "Cc1ncc(CNc2ncc(-c3ccc(Cl)cc3)nn2)nn1", "Cc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1nsc(C2CCCCC2NCc2ccc(Cl)cc2Cl)n1", "c1nc(-c2nn[n-]n2)ncc1CN1CC[NH+](C2CCCCC2)CC1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "c1cnc(C2CC[NH+](Cc3cnc(-c4nn[n-]n4)nc3)CC2)nc1", "Clc1ccc(N2CCC(NCc3ncc(Cl)s3)CC2)c(Cl)c1", "Clc1ccc(CNc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "C[NH+]1CCN(c2nc3cc(Cl)ccc3n2Cc2ccc(Cl)cc2)CC1", "c1ccc(CN2CCN(c3nnc(-c4ccncc4)s3)CC2)cc1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1cc(C)nc(C[NH+]2CCN(Cc3ccccc3)CC2)n1", "N=C(S)Nc1ccc(NC(=O)c2cc[n+]([O-])cc2)cc1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "Cc1nccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(CC2CCOCC2)CC1", "C[C@H]1Cc2ccccc2N1C(=O)NCc1ccc(Cl)nc1", "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3s2)cn1", "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](Cc2ccccc2Cl)CC1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nn1", "O=C(C1CCCCCC1)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ncc(Cl)cn3)CC2)cc1", "Cn1ncnc1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(F)nn1)N1CC[NH+](Cc2ccccc2Cl)CC1", "CC(C)N1CCC(c2nnc(Cc3ccc(Cl)cc3)o2)CC1", "O=C(c1cccnc1)N1CC[NH+](Cc2ncc(Cl)cc2Cl)CC1", "Cc1nnc(N2CCN(Cc3ccc(C4CC4)cc3)CC2)s1", "Clc1ccc2nc(NCc3ccc(C4CC4)cc3)nnc2c1", "N#Cc1ccc(C(=O)NCc2ncc(Cl)c(Cl)n2)cc1", "Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)nc1", "O=C([C@@H]1CCC[NH+](CC2CCC3(CCC3)CC2)C1)N1CCCC1", "O=C(c1ccc(Cl)nc1Cl)N1CCCCC1", "O=C(Cc1ccc(Cl)cc1Cl)N1CC[NH+](CC2CC2)CC1", "Clc1cnc(N2CCN(c3nnc(CC4CC4)s3)CC2)nc1", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "O=C([C@@H]1CCC[NH+](Cc2ccc(Cl)cc2Cl)C1)N1CCOCC1", "O=C(c1nnc(C[NH+]2CCOCC2)s1)N1CCc2sccc2C1", "Cc1nnc(CN2CCN(C(=O)c3nnc(C)s3)CC2)s1", "Cn1nnnc1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "SCc1ccc(Cl)c(Cl)c1", "O=C(c1ncc(Cl)cc1Cl)N1CCC[NH+](CC2CCCCC2)C1", "C[C@H](C(=O)N1CC[NH+](CC2CC2)CC1)c1cccc(Br)c1", "Clc1ccc(CN2CCC(c3nc4cc(Cl)c(Cl)cc4s3)CC2)cc1", "C[NH+]1CCC[C@@H]1c1ccc(Cl)cc1", "CC(C)[NH+]1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1", "Cc1nnn(C)c1NC(=O)CCc1ccc(Cl)cc1", "Cn1ncc(C(=O)N2CCC[C@@H]2Cc2ccc(Cl)cc2)n1", "Clc1ccc(CSc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Fc1ccc2c(c1)CCN(CC[NH2+]Cc1ccc(Cl)cc1)C2", "CC[C@H]1CCCCN1C(=O)NCc1nnc(C)s1"], "t_gen": 43.08, "t_surrogate": 0.0, "t_oracle": 43.08, "t_ddpp": 4.657, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2600, "cumulative_ddpp_steps": 5200, "wall_sec": 4853.682, "elapsed_sec": 47.737}
{"epoch": 104, "f_star": 0.9744882583618164, "n_oracle_calls": 13020, "epoch_fa_scores": [-0.6950637698173523, -0.5754706859588623, -1.5262103080749512, -0.6379228234291077, -0.733536958694458, -1.0183161497116089, -0.5384078025817871, -0.5882794857025146, -1.3976222276687622, -0.6990481019020081, -0.8674191832542419, -0.6446197628974915, -0.8627402782440186, -0.6552906036376953, -0.9522240161895752, -0.6643020510673523, -0.7039350271224976, -0.753959059715271, -1.9175277948379517, -0.4645533859729767, -0.6285322308540344, -1.5044844150543213, -0.5092455148696899, -0.6635145545005798, -0.08561073988676071, -1.0716118812561035, -0.5081801414489746, -1.203883171081543, -0.8768131732940674, -0.7940293550491333, -1.2261213064193726, -0.6882553100585938, -0.936170220375061, -1.432559847831726, -0.807755708694458, -0.9578866362571716, -1.3193871974945068, -1.1457240581512451, -1.0240411758422852, -0.8761165738105774, -0.6959753632545471, -1.2026368379592896, -0.6863008141517639, -0.8065863847732544, -1.0039230585098267, -0.6669115424156189, -1.2021132707595825, -0.9410883188247681, -0.8183643817901611, -0.8567147850990295, -0.575701892375946, -0.48861807584762573, -0.474738210439682, -0.9210143089294434, -0.6687801480293274, -0.8710050582885742, -0.804500162601471, -1.0434722900390625, -0.9272449016571045, -0.6693030595779419, -1.2124987840652466, -0.8753742575645447, -1.0038402080535889, -1.122560977935791, -0.6313430666923523, -0.8137631416320801, -0.7888214588165283, -0.7008047103881836, -0.45178964734077454, -0.5024962425231934, -0.5551753044128418, -0.566180408000946, -0.9227191209793091, -0.7053474187850952, -0.8844659924507141, -1.1797796487808228, -1.075667142868042, -0.6026912927627563, -0.9087647199630737, -1.2894188165664673, -0.8849325180053711, -0.7382585406303406, -1.2155200242996216, -1.1071540117263794, -0.7026393413543701, -0.8015449643135071, -0.7930457592010498, -0.6155112385749817, -0.6681352853775024, -0.7330854535102844, -0.6139448285102844, -0.9030075073242188, -0.9850497841835022, -0.9223136901855469, -0.7288910746574402, -0.7217211723327637, -0.6763226389884949, -1.0063366889953613, -1.0274115800857544, -1.0021913051605225, -0.979519248008728, -1.2584433555603027, -1.3231123685836792, -0.8217942714691162, -0.45556002855300903, -0.7286173701286316, -1.157409429550171, -0.7769848704338074, -1.1006879806518555, -1.2221050262451172, -0.607515275478363, -0.6709030270576477, -0.48350173234939575, -0.7559059858322144, -0.7018833756446838, -0.7353694438934326, -0.668128252029419, -1.419816493988037, -0.8867565393447876, -0.7349834442138672, -1.5300499200820923, -1.092583179473877, -0.8938354849815369, -0.6184862852096558], "epoch_fa_smiles": ["CC(C)(C)N1CC[NH+](Cc2ncc(-c3nn[n-]n3)cn2)CC1", "Cn1cnnc1-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1", "C[NH+]1CCC2(CCN(C(=O)NCC3CCCCC3)C2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "C[C@@H]1C[C@H](C(=O)Nc2nc(-c3cccs3)ns2)CC[NH+]1C", "CC1(C)[C@@H]([NH3+])C[C@H]1NC(=O)C1CC[NH+](C2CCCC2)CC1", "O=C(NCc1nnc2n1CCCC2)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccccn1)N1CCN(c2ncc(Cl)nc2Cl)CC1", "O=C(Cc1ccc2c(c1)CCCC2)NCC1CCCCC1", "Cn1ncc2c1C[C@@H](C(=O)NCc1ccc(Cl)nc1)CC2", "Cc1ncsc1N1CCC(NC(=O)[C@@H]2CCCC(=O)C2)CC1", "O=C(Nc1ccc(Cl)cc1)C1CCN(c2nccnc2Cl)CC1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "O=C(NC1CC[NH+](C2CCCCCC2)CC1)c1ccc(Cl)nc1", "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NC1CC[NH+](C)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCCC[C@H]1c1ccccn1", "O=C(Nc1nnc2n1CCC2)N1CCC([NH+]2CCCCC2)CC1", "SCc1ccc(Cl)cc1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)n1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nc1", "C[NH+]1CCC[C@@H](C(=O)Nc2cccc(Cl)c2)C1", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1ncccc1Cl", "Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3)nc2C)cn1", "Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)c2cc(Cl)ccc2n1", "O=C(Cc1ccc(Cl)nc1)NC[C@@H]1CC[C@H]2CCC[NH+]2C1", "O=C(Nc1ncccn1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "Cc1nc2c(c(CNC=O)n1)CCCC2", "C[NH+]1CCC(NC(=O)N2CCN(c3ncccc3Cl)CC2)CC1", "Cn1nc(C(=O)NCc2ccc(F)cc2)c2c1CCCC2", "O=C(NC[C@@H]1CCCSC1)Nc1ccc(Cl)nn1", "CC[NH+]1CCC[C@H](NC(=O)c2cc3c(nc2C)CCCCC3)C1", "CN1c2cc(C(=O)Nc3ccc(Cl)cc3)ccc2OC1(C)C", "O=C(NCc1ccc(S(=O)(=O)Cl)cc1)C1CCCC1", "O=C(NC1CCOCC1)C1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(N2CCSCC2)cc1)N1CC2CNCC2C1", "NC(=O)c1ccc(NC(=O)N2CCC3(CCC3)C2)cn1", "C[NH+]1CCN(c2cccc(C(=O)NC3CCCCCC3)n2)CC1", "Cc1ccccc1C(=O)NC1CCN(C(=O)C(C)(C)C)CC1", "Cc1ncc(C(=O)NC2CN(c3ccc(Cl)cc3)C2)cn1", "Cc1nc(CNC2CCCCC2)nc(-c2ccc(Cl)cc2)n1", "O=C(Cc1noc2ccccc12)NCc1ccc(Cl)cc1", "Cc1ncc(C(=O)NC[C@@H]2CCc3ccc(Cl)cc3C2)s1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)C1CCOCC1", "C[NH+]1CCN(c2ccc(CNc3ccc(Cl)cn3)cc2)CC1", "Cc1nc(SCc2ccc(Cl)cc2)nc(N2CCCCC2)n1", "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(F)cn1", "Cc1ncccc1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "CC1(C)CCN(C(=O)NCc2nc3c(s2)CCCC3)CC1", "NC(=O)c1ccc(NC(=O)N2CC[C@H]3CCCC[C@H]3C2)cn1", "O=C(N[C@H]1CCCN(c2ncc(Cl)cc2Cl)C1)c1ccccn1", "O=C(Nc1ccnn1-c1ccccc1Cl)c1ccc(Cl)cc1Cl", "O=C(Nc1ncc(Cl)cc1Cl)[C@@H]1CCCN(c2ncccn2)C1", "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cn1", "CC[NH+]1CCC(C(=O)Nc2nc3c(s2)CCN(C)C3)CC1", "CC[C@H]1CCC[C@@H]1NC(=O)[C@H](c1ccc(Cl)cc1)C(C)C", "Cc1nc(C(=O)Nc2ccc(N3CCOC3=O)cc2)c(C)s1", "O=C(NCc1ccc(Cl)cn1)c1cc2cc(Cl)ccc2s1", "O=C(NCC[NH+]1CCCC2(CCC2)C1)c1ccc(Cl)nc1", "Cc1ccc(NC(=O)[C@@H]2CCCCN2c2ncc(Cl)cn2)cc1", "O=C(NCc1ccc(Cl)nn1)N1CCC2(CCSCC2)C1", "CC[C@@H]1CCC[C@H]1NC(=O)Nc1ccc(Cl)nn1", "Cc1nc(C)nc(N2CCC([NH2+]Cc3ncccn3)CC2)n1", "Clc1ccc(N2CCC([NH2+]Cc3ccc(Cl)nn3)CC2)cc1", "O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccccc2Cl)nn1", "Cc1n[nH]c(-c2cccc(Cl)c2)c1NC(=O)c1cncs1", "Cc1nnnn1-c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nn1", "O=C(NC1CCN(c2ncncc2Cl)CC1)c1ccc(Cl)nc1", "Cc1nsc(NC(=O)c2nc(-c3ccc(Cl)cc3)cs2)n1", "C[NH+]1CCN(C(=O)NC2CCN(c3ccccc3Cl)CC2)CC1", "Cn1cc([C@@H]2CCC[C@@H]2NC(=O)c2ccc(Cl)nn2)cn1", "Clc1ccc([C@H]2C[C@H](CNc3ccc(Cl)nn3)CCO2)cc1", "NC1CCN(C(=O)C(=O)NCc2ccc(Cl)cc2)CC1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1", "Cc1ccc(C(=O)NCc2nc3ccccc3s2)nc1Cl", "C[C@H]1CCC[C@@H](NC(=O)C[NH+]2CCC(c3nnnn3C)CC2)C1", "CC(C)(O)C[NH+]1CCC[C@H](NC(=O)c2ccc(Cl)cc2)C1", "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Cl)nn1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "CC1CC[NH+](C[C@@H](C)NC(=O)c2ncc(Cl)cc2Cl)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1cccnc1F", "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2s1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=S(=O)(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1", "Cc1ccc(C)c(C(=O)NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1", "Cc1nnc(-c2ccncc2)nc1C(=O)Nc1ccc(Cl)cc1", "C[C@@H]1CCCCN1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "CC(C)(C)C[NH+]1CCC(NC(=O)c2ccc(Cl)nn2)CC1", "Clc1ccc(CNc2ncc(-c3ccc(Cl)cc3)nn2)cc1", "Cc1nnc(SCc2ccc(N3CCC(C)CC3)cc2)n1C", "C[NH+]1CCN(C(=O)NC2CCN(c3ccc(Cl)nn3)CC2)CC1", "CC(C)[C@@H](O)CNC(=O)c1cc(Cl)ccc1N1CCCC1", "Cc1cc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)n[nH]1", "C[C@H]1COCCN1c1ccc(NC(=O)c2ccc(Cl)nc2)cc1", "C[NH+]1CCN(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)CC1", "O=C(NCc1ccc(Cl)nc1)N1CCC2(CCCC2)CC1", "Cc1nnc(-c2ccc(Cl)cc2)s1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC([NH+]2CCCCC2)CC1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1ncc(Cl)s1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "NC(=O)C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)cc1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "CCNC(=O)NC1CCN(c2nc(C)ns2)CC1", "C[C@H]1CN(C(=O)C(=O)NCC2CCCCC2)CCN1C", "O=S(=O)(Nc1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1", "O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)ns1)c1ccc(Cl)cc1", "Cc1ccc2nnc(CNS(=O)(=O)c3ccc(Cl)cc3Cl)n2c1", "O=C1CCCN1c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl", "O=C(Nc1ccc(Cl)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl", "O=C(NC1CCN(c2ncncc2Cl)CC1)c1ccc(Cl)cc1", "O=S(=O)(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1", "O=S(=O)(NC1CCC(O)(c2ccccc2)C1)c1ccc(Cl)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cnc(Cl)cn1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "C[C@H](C(=O)NCC1CCC2(CCCC2)CC1)[NH+]1CCCC1", "Cc1nc(C(=O)NC[C@H]2CC3(CC[NH2+]CC3)O2)ccc1Cl", "COc1cccc(NC(=O)c2nc3c(s2)CCN(C)C3)c1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl"], "t_gen": 42.504, "t_surrogate": 0.0, "t_oracle": 42.504, "t_ddpp": 5.283, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2625, "cumulative_ddpp_steps": 5250, "wall_sec": 4901.471, "elapsed_sec": 47.787}
{"epoch": 105, "f_star": 0.9744882583618164, "n_oracle_calls": 13144, "epoch_fa_scores": [-0.7271569967269897, -0.8781601786613464, -1.4836212396621704, -1.0605976581573486, -0.9277559518814087, -0.6468541026115417, -0.5322233438491821, -0.9454694986343384, -0.9220821857452393, -2.0323145389556885, -0.8942411541938782, -0.8846989870071411, -0.5368586778640747, -0.8591217398643494, -0.8780792355537415, -1.3138275146484375, -0.9724881052970886, -0.6954512000083923, 0.14677126705646515, -1.3271712064743042, -1.0353758335113525, -0.170991912484169, -0.5740001797676086, -1.3589067459106445, -0.778182864189148, -1.0642882585525513, -0.631314218044281, -0.7089525461196899, -0.6333386898040771, -0.7413720488548279, -0.5693218111991882, -0.6069432497024536, -1.0234143733978271, -0.3184797465801239, -0.5780100226402283, -0.8118038177490234, -1.503220796585083, -0.5825303792953491, -0.8002952337265015, -0.09571019560098648, -0.9796484708786011, -0.957082211971283, -0.8132128715515137, -0.8247197270393372, -0.5661176443099976, -1.0847619771957397, -1.0010939836502075, -0.6687793135643005, -0.8946987390518188, -0.8999732732772827, -1.0459411144256592, -0.6716042757034302, -0.9596768617630005, -0.5825797319412231, -0.9219084978103638, -1.506119728088379, -0.4567534327507019, -0.2280988097190857, -0.5331183671951294, -0.5922651290893555, -0.8858626484870911, -0.9125238060951233, -1.5475599765777588, -0.6911896467208862, -1.29624605178833, -1.3450428247451782, -0.7045422792434692, -0.9966399669647217, -0.7076372504234314, -0.5815140604972839, -0.7588262557983398, -0.5897735357284546, -0.533396303653717, -0.6298401951789856, -0.6369090676307678, -0.527370035648346, -0.7275296449661255, -1.0477079153060913, -1.2120572328567505, -0.9174075722694397, -0.7139596343040466, -0.3432577848434448, -0.9380882382392883, -1.1236679553985596, -0.6134248971939087, -0.8134371638298035, -0.6917808651924133, -0.9741016626358032, -1.8176465034484863, -1.3684489727020264, -0.5662226676940918, -0.7951300740242004, -1.1357077360153198, -1.0232757329940796, -0.8425297737121582, -0.8266121745109558, -0.9034688472747803, -0.34027016162872314, -0.7785417437553406, -1.0498603582382202, -0.8968176245689392, -0.4643740653991699, -1.046610713005066, -0.88837069272995, -0.5300115942955017, -0.8245649337768555, -0.6647788882255554, -0.7669185400009155, -0.38760194182395935, -1.007272481918335, -0.5950862765312195, -0.8647217750549316, -1.5446757078170776, -0.43481364846229553, -0.7312127947807312, -0.5234633088111877, -0.9807438254356384, -1.111833095550537, -0.8185499310493469, -0.8575695157051086, -0.7898103594779968, -0.6004784107208252, -0.9007454514503479, -0.4198112189769745], "epoch_fa_smiles": ["Cc1nnc(C[NH+]2CCC[C@@H]2C(=O)N2CCC(C)CC2)s1", "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cn3)CC2)nc1", "CC1CC[NH+](CCCNC(=O)Cc2ccc(Cl)cc2)CC1", "CC1CCC(c2ccc(NCC3CCCCC3)cc2F)CC1", "O=C(N1CCN(c2ccc(Cl)cc2)CC1)C1(C2CC2)CC1", "CC(C)(C)Sc1nnc(-c2ccc(Cl)cc2)n1C1CC1", "Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(Cl)cc1Cl", "O=C(C1CCOCC1)N1CC[NH+](Cc2cc(Cl)ccc2Cl)CC1", "Clc1cccc(C[NH+]2CCC(c3noc(C4CC4)n3)CC2)c1", "SCc1ccccc1", "O=C(NCc1nc2c(s1)CCCCCC2)[C@@H]1CC12CCC2", "Cc1nnc(C[C@H]2CCCCN2C(=O)Cc2cnn[nH]2)s1", "Cn1ncnc1-c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "O=C(CC1CC1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(Nc1cccnc1)C(=O)Nc1ccc(Cl)c(O)c1", "O=C(N[C@@H]1CCN(c2cccc(Cl)c2)C1=O)c1[c-]ccnc1", "O=C(Nc1cnc(-c2ccccc2Cl)nn1)c1ccc(Cl)cc1", "Clc1cnc(N2Cc3nc(Cc4ccc5ccccc5n4)nn3C2)c(Cl)c1", "O=C1C[C@H]([NH2+]Cc2ccc(Cl)cc2)CN1c1ccccc1", "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)nc1", "Cc1cc(Cl)ccc1C(=O)NCc1c(Cl)cc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCCN1c1ncccn1", "CNS(=O)(=O)c1ccc(NCc2ccc(Cl)cc2)nc1", "O=C(NCCCc1ccccc1)c1cc(Cl)c(Cl)c(Cl)c1", "Cc1cc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)no1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)cn1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ncc(Cl)cc1Cl", "O=C(Nc1nc([C@H]2CCCO2)ns1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Clc1ccc(-c2noc(CSc3ccc(Cl)cc3Cl)n2)cc1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(Cc1nc2ccccc2s1)NCc1cccc(Cl)c1", "Clc1ccc(-c2nnc(SCc3ccccc3Cl)s2)cc1Cl", "C[C@H]1CN(C(=O)Cc2ccc(Cl)cn2)CCN1c1ccc(Cl)cc1", "CN1CCN([C@H]2CCCN(C(=O)Cc3ccc(Cl)cc3)C2)C1=O", "CCCCC(=O)N1CCC(NC(=O)Cc2ccccn2)CC1", "C[C@@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)Cc1ccc(Cl)cn1", "O=c1[nH][nH]c2ccc(C[NH+]3CCN(c4ccc(Cl)cc4)CC3)cc12", "Clc1cc(N2CC[NH+](Cc3nnc4ccccn34)CC2)cc(Cl)c1Cl", "O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccc(Cl)cc2)ccc1Cl", "Clc1ccc(-c2ccc(NCc3cccc(Cl)c3)nn2)cc1", "O=C(Nc1[c-]ccnc1)c1ccc(-c2ccc(Cl)cc2Cl)cc1", "O=C(NCc1ccc(Cl)nc1)c1ccc2c(n1)CCCC2", "Cc1cc(C(=O)NCc2nnc(C)s2)c2ccccc2n1", "CC(C)(C(=O)Nc1ccc(C(N)=O)cc1)c1nncs1", "Clc1ccc(CN2CCN(Cc3cccnc3)CC2)cc1Cl", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CC(C)(O)CNC(=O)c1ccn(-c2cc(Cl)ccc2Cl)n1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "COc1cncc(C(=O)N[C@H]2CCC[NH+](C)C23CCC3)n1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "c1ccc(CSc2nc(-c3ccccc3)nc3cccc[n+]23)cc1", "CC1(C)Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2C1", "CC1CCN(C(O)=NCc2nc3ccccc3n2Cc2ccccc2)C1", "O=C(NCc1ccccc1)Nc1ccc(Br)nn1", "O=C(Cc1nc2c(s1)CCCCCCC2)Nc1ccc(Cl)c(Cl)c1", "O=C(Cc1ccc(Cl)cc1Cl)N1CCc2nc(-c3ccccc3)nn2C1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "C[C@H]1CN(C(=O)Cc2ccc(Cl)cc2)CCN1c1ccc(Cl)cn1", "O=C([O-])c1ccc(NC(=O)[C@@H]2CCc3ncccc3C2)cn1", "O=C(Cc1ccc(Cl)cn1)N[C@H]1CCN(c2nncs2)C1", "O=C(Cc1ccc(Cl)cc1)N1CCS(=O)(=O)CC1", "C[C@@H]1CN(C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)C[C@H](C)S1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1", "Cc1nc(-c2ccc(CC3CCC3)cc2)n[nH]1", "O=C(c1nccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ccncc1)C1CCN(c2ccc(Cl)cc2)C1=O", "O=C(Nc1cnc(N2CCOCC2)cn1)c1ccc(Cl)cc1Cl", "O=C(Nc1ncccc1Cl)C1CCN(c2ncc(Cl)cn2)CC1", "C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1ncccc1Cl)C1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1ccc(Cl)nc1)C1CCN(c2nccnc2Cl)CC1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)cn1", "O=C(NC1CCC(c2ccc(Cl)cc2Cl)CC1)c1cnccn1", "O=C(c1cccnc1Cl)N1CCN(S(=O)(=O)c2sccc2Cl)CC1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "N#Cc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1", "NC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cn2)cc1", "O=C(Cc1ccc(Cl)cn1)NCc1noc2c1CCCC2", "Cc1ncccc1NC(=O)N1CCN(c2ncccc2Cl)CC1", "O=C(Nc1cc(Cl)ccc1Cl)c1scnc1-c1ccccc1Cl", "O=C(Nc1ncccc1C(F)(F)F)[C@@H]1Cc2ccccc21", "CN(C)c1ncccc1C(=O)NCc1ccccc1Cl", "CS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(Cl)c(Cl)c2)c1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ncccc2Cl)CC1", "O=C(NC1CCC(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "CC[C@@H]1C[NH+](C)CCN1C(=O)c1ccc(N2CCOCC2)nc1", "NC(=O)Cc1ccc(Cl)cc1", "O=C(Cc1ccccc1)NC1(c2ncc(Cl)cn2)CCC1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)nn1", "C[NH+]1CCN(c2ccc(NC(=O)c3nccnc3Cl)cc2)CC1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(OCc2ccc(Cl)c(N3CCCCC3)c2)cc1", "O=C(N[C@H]1CCCN(c2nc3ccccc3s2)C1)C1CCCC1", "Nc1cccnc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(Cl)nn1)O2", "C[NH+]1CC[NH+](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1(C)C", "COc1ccc(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1", "COc1ccc(NC(=O)N2CCC(C3CCCCC3)CC2)nn1", "C[C@@H](c1[c-]cccc1)[NH+]1CCN(C(=O)c2ccc(Cl)nc2)CC1", "Cc1nc(C2CC(NC(=O)c3cc(Cl)ccc3Cl)C2)n[nH]1", "Cc1nnc(NC(=O)N2CCC(C)(c3ccccc3)C2)s1", "O=C(Nc1cnc(Cl)nc1)N1CCCN(c2ccccn2)CC1", "Cc1nnc(-c2ccc(CNc3ccc(Cl)cc3Cl)cc2)s1", "Cc1noc(-c2ccc(CNc3ccc(Cl)cc3Cl)cc2)n1", "Cn1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1", "Cc1nn(-c2ccc(Cl)cc2)cc1NCc1ccc(Cl)cc1", "Clc1ccc(-c2nnc(NCc3cc(Cl)ccc3Cl)s2)cc1", "Clc1ccc(C[NH2+][C@@H]2CCCN(c3ccc(Cl)cc3)C2)cc1", "Cc1nnc(CNC(=O)c2ccc3cc(N)ccc3n2)s1", "Cn1ncc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)n1", "O=C(Cc1ccc(Cl)cc1)NCC(=O)N1CCCCC1", "Cc1nc(C)nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)[C@@H]1CCCCN1c1ccccn1", "Clc1ccc(C[NH+]2CCC(Nc3ccc(Cl)cn3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "Cc1ccc(NCC2CCN(c3ccc(Cl)cn3)CC2)nn1", "O=S(=O)(c1ccc(Cl)s1)N1CCN(Cc2ccc(Cl)cc2)CC1", "NS(=O)(=O)c1cc(C(=O)N2CCSCC2)cc(C(F)(F)F)c1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ncncc2Cl)CC1", "CCCC[NH+]1CC[C@@H](C(=O)Nc2ccc3ncc(C)nc3c2)C1", "Clc1ccc(CNCc2ccc(Cl)c3cccnc23)c(Cl)c1"], "t_gen": 42.767, "t_surrogate": 0.0, "t_oracle": 42.767, "t_ddpp": 4.698, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2650, "cumulative_ddpp_steps": 5300, "wall_sec": 4948.937, "elapsed_sec": 47.466}
{"epoch": 106, "f_star": 0.9744882583618164, "n_oracle_calls": 13268, "epoch_fa_scores": [-1.091697335243225, -0.8120953440666199, -1.1324632167816162, -0.9446412920951843, 0.02890738472342491, -0.6156351566314697, -0.883712887763977, -0.5269238352775574, -0.9567662477493286, -1.2391737699508667, -0.5819551944732666, -0.8573673367500305, -0.9202084541320801, -0.794469952583313, -0.7722067832946777, -0.9699329733848572, -0.7529261708259583, -0.5941164493560791, -0.7852596640586853, -0.7346227765083313, -0.7200667262077332, -0.7906705737113953, -1.074594259262085, -0.7047658562660217, -1.057961344718933, -1.1795125007629395, -0.5756933093070984, -0.8345527052879333, -0.6376448273658752, -1.4305541515350342, -0.9343130588531494, -0.6098818182945251, -1.543372631072998, -0.8805400133132935, -0.9656193256378174, -1.6062012910842896, -0.6550588011741638, -0.793574333190918, -0.7450847625732422, -0.6959081292152405, -0.7279142141342163, -0.9983962774276733, -1.1186519861221313, -0.6829031109809875, -0.6086105108261108, -0.615845799446106, -0.8331822156906128, -1.0339767932891846, -1.9366496801376343, -1.3594621419906616, -0.8478291034698486, -1.487382411956787, -0.9629955291748047, -0.6894077062606812, -0.7627232074737549, -1.4063148498535156, -0.5223871469497681, -1.115330457687378, -0.713456392288208, -0.7030251622200012, -0.49279436469078064, -1.7527837753295898, -0.5498102903366089, -1.0001556873321533, -1.0378044843673706, -1.1760919094085693, -0.6673394441604614, -0.5781780481338501, -0.6056873202323914, -1.1702834367752075, -1.226658582687378, -1.2394847869873047, -0.8093316555023193, -0.7971011400222778, -0.6401315927505493, -0.8120116591453552, -0.8544793128967285, -0.9186110496520996, -1.0507876873016357, -1.109177589416504, -1.217032551765442, -0.7544242143630981, -0.05880684778094292, -1.1210607290267944, -0.6128502488136292, -0.8979653716087341, -0.6713874340057373, -1.1742713451385498, -0.9145058393478394, -0.8468204140663147, -0.7142696976661682, -0.9107664227485657, -0.8640339970588684, -0.7962404489517212, -1.6968554258346558, -0.6470829844474792, -0.9247041940689087, -0.7648097276687622, -0.5916860103607178, -0.8446707129478455, -0.9093950390815735, -0.8840256333351135, -1.2982791662216187, -0.07432278990745544, -0.6733442544937134, -0.9110389947891235, -0.804770290851593, -0.5441921949386597, -0.8300371766090393, -0.9723407626152039, -0.8238637447357178, -1.0964288711547852, -0.9124321341514587, -0.6248735189437866, -1.3116638660430908, -0.9346686601638794, -0.3303053379058838, -0.5950064659118652, -0.5781806111335754, -0.7349736094474792, -0.27287089824676514, -0.504115879535675, -0.717358410358429, -1.0304358005523682], "epoch_fa_smiles": ["C[C@H]1CCC[NH+](Cc2ccc(C(=O)N3CCCC[C@H]3C)cc2)C1", "c1ccc(CN2CCN(c3nc(-c4ccccn4)ns3)CC2)nc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(c1ccc(S(=O)(=O)Cl)nc1)N1CCN(c2ccccc2)CC1", "O=C(c1cc(Cl)cc(Cl)c1Cl)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1cccnc1NC(=O)[C@@H]1CCCN(c2ccc(Cl)nn2)C1", "CC(C)n1cc(C(=O)Nc2c3ccccc3nn2C)cn1", "Cc1nnc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1", "Cc1nnc(C[NH+]2CCC(C[NH+]3CCCC[C@H](C)C3)CC2)s1", "C[C@H]1CN(C)CC[NH+]1Cc1ccc(C(=O)N2CCCCC2)cc1", "Cn1c(C(=O)Nc2ccccc2Cl)cnc1-c1ccc(Cl)cc1", "Cn1cnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "Cc1cnc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "Cn1nnnc1-c1ccc(NC(=O)Cc2ccccc2Cl)cc1", "Clc1ccccc1CN1CC[NH+](Cc2nc3ccccc3s2)CC1", "Cc1cc(C)nc(N2CCCC[C@@H]2C[NH2+]C2CCOCC2)n1", "O=C(Nc1noc2c1CCCC2)c1ccc(-c2nn[n-]n2)cc1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1ccccn1", "CC1(C)CC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1=O", "Cc1nn(-c2ccccc2)cc1NCc1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nsc2ncccc12", "[NH3+]CCN1CCN(C(=O)c2noc(-c3ccc(Cl)cc3)n2)CC1", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)CC[NH2+]C2", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1cc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)n[nH]1", "CC1(C)CC[NH+](Cc2ncc(C(=O)N3CC=CC3)s2)C1", "O=C(C1CCc2ccc(Cl)cc2O1)N1CCN(c2cccc(Cl)c2)CC1", "Cc1csc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "Clc1ccc(Sc2nnc(-c3ccccn3)n2C2CC2)cc1", "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "Cc1nc(C)nc(CN2CCN(Cc3ccccc3)CC2)n1", "O=C(Nc1ccc(-c2cccnc2)nn1)c1ccc(Cl)cc1Cl", "O=C1NCC2CCN(CC2)C1=O", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1noc(-c2ccc(CN3CC[NH+](C(C)C)CC3)cc2)n1", "c1cncc(CNCc2ccc(C3CCC3)cc2)c1", "O=C(Nc1ccc(N2CCCC2)cc1)c1ncc2nn[nH]c2n1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2s1", "Cc1nccnc1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "COc1ccc(N2CCN(C(=O)c3cnc(Cl)nn3)CC2)cc1", "O=C(Nc1ccc(-c2nccnc2Cl)cc1)c1ccc(Cl)cc1", "Clc1ccc(CSc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "Clc1ccc(CC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "O=C(Nc1nc(C2CC[NH2+]CC2)cs1)c1cnc2cn[nH]c2c1", "CC(C)c1ccc(N2CCN(C(=O)c3cncnn3)CC2)nn1", "Cn1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cn1", "CC(C)[NH+]1CCC(C(=O)N2CCOC[C@@H]2c2ccccn2)CC1", "SCc1nncs1", "C[NH+]1CCN(CC2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1", "CC(C)[NH+]1CCC(C(=O)N2CCN(c3ncccn3)CC2)CC1", "CC(=O)N1C[C@H](NC(=O)C2CC=CC2)C2(CCC2)C1", "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCNC2=O)nc1", "Cc1ncc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2s1", "O=C(Cc1ccc(Cl)cc1)Nc1ccc(C(=O)[O-])cc1", "O=C(NCc1nnn2c1CCCC2)c1ccc(Cl)c(Cl)c1", "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)nn1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Cc1cc(Cl)ccc1N1CC[C@H]([NH2+]Cc2ccc(Cl)cn2)C1", "Cc1nnc(CSc2nc3ccccc3s2)n1C1CCCC1", "COc1ncc(Cl)cc1Cl", "Cc1nnc(CNC(=O)c2cc(Cl)c(O)c(Cl)c2)s1", "Cc1nc2ccc(NCc3cccnc3C(=O)[O-])nc2o1", "Clc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1Cl", "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1cccnc1", "Cc1noc(C[NH2+]C2CCN(c3ccc(Cl)cc3Cl)CC2)n1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Cc1nsc(C(=O)N2CCN(Cc3nnc(C)s3)CC2)n1", "CNc1cc(Cl)c(Cl)cc1Cl", "CC(=O)N1CC[C@](O)(Cc2nnc(-c3ccccc3)s2)C1", "C[C@@H]1CN(c2ccc(CNc3ncccn3)cc2)C[C@H](C)O1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2cccnc2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(c2ccccc2)C1", "O=C(c1ncc(Cl)nc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "Cn1nnnc1C[NH+]1CCN(c2ccc(N3CCCC3)cc2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCC[C@H](Oc2ccccn2)C1", "c1ccc(-c2n[nH]c(C[NH+]3CCN(c4ncccn4)CC3)n2)cc1", "C[C@@H]1CN(c2ccc(CNc3ncnn3C)cc2)C[C@H](C)O1", "CSc1cccc(CNC(=O)c2cnc(Cl)s2)c1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)cc2)CC1", "O=C([O-])c1ccc(N2CC[NH+](Cc3nccnc3Cl)CC2)cc1", "O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "CCc1ncncc1C(=O)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cn2)CC1", "Cc1nnc([C@@H]2CCC[C@H]2NC(=O)c2ccc(Cl)cn2)s1", "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(Cl)cn2)CC1", "O=C(c1csc(CN2CCc3sccc3C2)n1)N1CCOCC1", "Clc1ccccc1CN1CC[NH+](Cc2nc3ccccc3s2)CC1", "Clc1ccc(CNc2nncnc2-c2ccc(Cl)cc2)cc1", "O=C(CCc1ccc(Cl)cn1)Nc1ccc(-c2nn[n-]n2)cc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nc1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2s1", "C[NH+]1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cn1)N1CC[NH+](Cc2ncccc2Cl)CC1", "Cc1ncncc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)sn1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ncccc2[nH+]1", "O=C(NC1CCOCC1)c1ccc(Cl)cc1Cl", "Cc1nc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nc(C)c1C", "O=C(c1nccnc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "COc1ccc(N2CCN(C(=O)c3cnc(Cl)cn3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "Cc1noc(C2CCN(C(=O)c3ccc4c(c3)C(C)CC4)CC2)n1", "O=C(Nc1ccc(N2CCCC2)cn1)c1cnc2[nH]cnc2c1", "O=C(Nc1ccc(Cl)cn1)c1cccc(N2CCCC2=O)c1", "Clc1ccc(N2CC[NH+](Cc3nncn3C3CC3)CC2)cc1", "C[NH+]1CCC(C[NH+]2CCN(Cc3ccc(Cl)cn3)CC2)CC1", "Cc1ncc(C(=O)N2CCC[C@H]2C[NH+]2CCC(C)CC2)s1", "Cc1nsc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)n1", "C[C@@H]1CN(c2cccnc2NCc2ccccc2)C[C@H](C)O1", "Cc1cc(Cl)cnc1C(=O)Nc1ccc(-c2ccccc2)cc1", "O=C(Nc1ncc(Cl)nc1Cl)N1CCC(C(F)(F)F)CC1", "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ncc(Cl)cn2)CC1", "C[C@@H]1CCc2n[nH]c(CNC(=O)c3ccc(Cl)cn3)c2C1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "CC(C)c1ncc(Cl)c(C(=O)Nc2cc(Cl)cc(Cl)c2)n1", "CC(C)n1cc(C(=O)Nc2nc3cc(Cl)ccc3s2)cn1", "CC(C)c1ccc(C(=O)N2CCN(c3nnnn3C)CC2)cc1", "O=C(c1ncccn1)N1CC[NH+](CCc2ccc(Cl)cc2)CC1"], "t_gen": 43.957, "t_surrogate": 0.0, "t_oracle": 43.957, "t_ddpp": 4.843, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2675, "cumulative_ddpp_steps": 5350, "wall_sec": 4997.737, "elapsed_sec": 48.799}
{"epoch": 107, "f_star": 0.9744882583618164, "n_oracle_calls": 13392, "epoch_fa_scores": [-0.6445590257644653, -1.0057191848754883, -0.8679785132408142, -0.6583274006843567, -1.1069517135620117, -0.4884586036205292, -1.2197788953781128, -0.8578513264656067, -0.5450364947319031, -0.8545812964439392, -1.3222625255584717, -1.0629770755767822, -1.035585641860962, -0.5929588079452515, -0.7488638162612915, -0.5596277713775635, -0.6454752683639526, -0.9101874828338623, -1.041326880455017, -0.6830253601074219, -0.8550419211387634, -1.0021430253982544, -0.6576300263404846, -0.777630627155304, -1.3321456909179688, -0.8116329312324524, -0.7531137466430664, -0.9950495362281799, -1.1403453350067139, -1.3383663892745972, -1.197407603263855, -0.5709649920463562, -0.21077316999435425, -1.198226809501648, -0.8560234904289246, -1.1195273399353027, -1.9175355434417725, -0.8433274030685425, -1.0237106084823608, -0.6334133744239807, -0.8571150302886963, -0.8851308226585388, -0.3974398970603943, -0.6396406292915344, -1.0373525619506836, -0.8761842846870422, -0.816374659538269, -0.7693492770195007, -1.3599445819854736, -0.4686523973941803, -1.1295567750930786, -0.6445162892341614, -0.8455603122711182, -0.6314187049865723, -0.5490380525588989, -0.5110328197479248, -0.8257319927215576, -0.5581418871879578, -0.8066018223762512, -1.0410443544387817, -0.7863885164260864, -0.6229682564735413, -1.5839660167694092, -1.1131525039672852, -0.886968195438385, -0.9803852438926697, -0.9718605875968933, -0.8281254172325134, -0.926234245300293, -0.3308153450489044, -0.8060047030448914, -0.8072963953018188, -0.6346415281295776, -0.7925795316696167, -0.3500419855117798, -0.6839874982833862, -0.9121730327606201, -0.6152125000953674, -0.8806884288787842, -1.095402479171753, -0.3963412642478943, -0.9832894802093506, -0.8766597509384155, -0.7794572710990906, -1.3405561447143555, -0.8753597736358643, -1.4346040487289429, -1.4547619819641113, -0.4341445565223694, -0.6419481039047241, -0.8983479142189026, -0.8936387300491333, -0.7329973578453064, -0.7391111850738525, -0.5462767481803894, -1.7324965000152588, -0.8975552916526794, -0.9766390919685364, -0.9641073346138, -0.40521669387817383, -0.8399562239646912, -0.8691309094429016, -0.9815910458564758, -0.8474138379096985, -0.8963732719421387, -1.0728209018707275, -0.9490656852722168, -0.3578103184700012, -1.996878981590271, -0.9632822871208191, -1.0013774633407593, -0.979990541934967, -0.8831742405891418, -0.6107118129730225, -1.5050687789916992, -0.5729695558547974, -1.0731135606765747, -0.808461606502533, -1.7404820919036865, -0.6114345192909241, -0.8288788795471191, -0.8278020620346069, -0.5296834111213684, -0.643191933631897], "epoch_fa_smiles": ["O=C(Cc1n[nH]c2c1CCCC2)NCc1ncc(Cl)cn1", "Cn1cc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)cn1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nc1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "c1cc(N2CCSCC2)ccc1-c1nnc(C[NH+]2CCOCC2)o1", "Cn1c(SCc2cccnc2)nnc1-c1ccc(Cl)c(Cl)c1", "Cc1cc(NCc2ccc(C3CCCCC3)cc2)cc(N)n1", "CCc1cc(C(=O)N[C@H]2CC[C@]3(CC[NH2+]C3)C2)nc(Cl)n1", "Cc1nc(C)c(NC(=O)CSc2ccc(Cl)cc2)nc1C", "O=C(NCc1ccc(Cl)cc1)N1CCc2ccc(Cl)cc21", "CC1CCN(C(=O)C(=O)NCc2ccc(Cl)cc2)CC1", "CCc1nnc(C(=O)NCc2ccc(Cl)cc2)s1", "O=C(Cc1ccccc1Cl)Nc1ccc(-c2ncccn2)cc1", "Cc1noc(C)c1-c1cccc(NC(=O)c2nnccc2Cl)c1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1nc(C)c(CCNC(=O)c2nnc3n2CCCC3)s1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2nccnc2Cl)CC1", "Cc1ccc(-c2nnc(NC(=O)Cc3nn[n-]n3)s2)cc1", "NC(=O)c1ccc(NC(=O)Cc2ccc(Br)cc2)nn1", "C[C@@H]1C[C@H](NC(=O)Nc2nc3cccnc3s2)CC[C@@H]1C", "C[NH+]1CC[C@@H](NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)C1", "O=C([O-])N1CCN(C(=O)c2ccc(-c3nc[nH]n3)cc2)CC1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "[NH3+][C@@H]1CCCN(c2ccc(C(=O)Nc3ccc(Cl)cc3)nn2)C1", "Cc1csc(C(=O)Nc2ccc(Cl)cc2)n1", "O=C(NC1CC[NH2+]CC1)[C@@H]1CCCN1c1nc2ccccc2s1", "Cc1nnc(SCc2ccc(N3CC[NH+](C)CC3)cc2)n1C", "c1cc(-c2nn[n-]n2)ccc1C[NH2+][C@@H]1CCSC2(CCC2)C1", "O=C1CSc2cc(C(=O)NCC3CCCC3)ccc2N1", "O=C(NC1CC[NH+](C2CCCC2)CC1)[C@@H]1CC12CCCC2", "Cc1nnc(-c2ccc(C[NH+]3CC[C@@H](C(=O)[O-])C3)cc2)o1", "Clc1ccc(CSc2nnc(-c3cccc(Cl)c3Cl)o2)cc1", "Cc1nc(C)c(Nc2ccc(-c3nnc4ccccn34)cc2)nc1C", "Clc1ccc2sc(-c3ccccc3)nc2c1", "O=C(Nc1ccc(N2CC=CC2)cc1)c1ccc(Cl)nc1Cl", "O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCSCC1", "SCc1ccc(Cl)cc1", "Clc1ccc(C[NH+]2CCN(Cc3ncc(Cl)cn3)CC2)cc1", "O=C(NC[C@H]1COc2ccccc2C1)c1cnc(Cl)cn1", "Cc1ccc(NC(=O)C2CCN(c3ncccc3Cl)CC2)nn1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "Clc1cccc(CN2CC[NH+](Cc3ccc(Cl)nn3)CC2)c1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(Cl)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1n[nH]c2c1CCCC2", "Cn1nnnc1-c1ccc(C(=O)N[C@H]2CC23CCC3)cc1", "Cc1ccncc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "Cc1nnc(-c2ccc(C(=O)Nc3nnc(C)s3)cc2)o1", "Cc1nnnn1Cc1ccc(-c2nnc(-c3ccncc3)o2)cc1", "Clc1ccccc1CNCc1ccc(C2CC2)cc1", "Cc1nnc(NC(=O)[C@@H]2CCCN(c3nnc(C)s3)C2)s1", "CC(C)C(=O)N1CC[NH+](Cc2ccc(C(C)C)cc2)CC1", "CCc1ccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)nc1", "C[NH+]1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2cccnc2s1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1nccnc1Cl)C1CCN(c2ccc(Cl)cn2)CC1", "O=C(N[C@@H]1CCC(F)(F)C1)c1ccc(-c2nn[n-]n2)cn1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cc1cc(C)nc(-c2ccc(CNc3ncncn3)cc2)n1", "O=C(NC1CCN(c2nc3ccccc3s2)CC1)[C@@H]1CCCO1", "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "CN(Cc1ccc(Cl)cc1)c1nnc(-c2ccc(Cl)cc2)s1", "Clc1ccc(CCc2ccc(Cl)cc2)cc1", "Clc1ccc(C[NH+]2CCN(Cc3cccnc3)CC2)cc1Cl", "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1ccc(Cl)nc1", "O=C(CCc1ccc(Cl)cc1)Nc1ccc2nnsc2c1", "O=C(Nc1ccc(Cl)nc1)C1(c2ccc(Cl)cc2)CCC1", "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(Cl)cc3)C2)s1", "CC(C)c1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1noc(-c2ccc(NC(=O)c3nnc(C)s3)cc2)n1", "Cc1noc(-c2ccc(COc3ccc(Cl)cc3Cl)cc2)n1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(Cl)cc1", "Cc1nc(C)c(C(=O)NCC(=O)c2ccc(Cl)cc2)s1", "Cn1c(CSc2ncc(Cl)cn2)nnc1-c1ccc(Cl)cc1", "C[C@@H]1CN(c2ccc(CNc3nnnn3C)cc2)C[C@H](C)S1", "Cc1cc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)n[nH]1", "O=C(Nc1n[nH]c2c1CCCC2)c1ccc(-c2nn[n-]n2)cc1", "O=C(Cc1ccc(Cl)cc1)NCc1n[nH]c2c1CCCC2", "Cc1ccc(NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "Cc1nnc(N2CCC(NC(=O)c3nnc(Cl)s3)CC2)s1", "O=C(NCc1ccc2c(c1)CCCC2)c1ccc(Cl)cn1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "Cc1nsc([C@@H]2CCN(C(=O)N[C@H]3CCC[C@H](C)C3)C2)n1", "NC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(NCC1CC=CC1)Nc1ncc(Br)cn1", "C1CCC([NH2+]Cc2nc3c(s2)CCC3)CC1", "Cc1n[nH]c(C)c1-c1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1", "CC1(C)CN(C(=O)c2ccc(C(F)(F)F)cc2)Cc2ccccc21", "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)c1[c-]cccc1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "CSc1ccc(C2CCN(C(=O)c3nn(C)cc3C)CC2)cc1", "CC(C)C1CCN(C(=O)c2ccc(-c3nccnn3)cc2)CC1", "CCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1", "SCc1ccc(Cl)cc1Cl", "O=C(NCCc1ccc(Cl)cc1)c1cnc2c(c1)CCCCC2", "O=C(Nc1ccc(N2CCSC2=O)cc1)c1ccc(Cl)cc1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CC[NH2+]CC1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ncc(Cl)cc1Cl", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "Clc1ccc(-c2nnc(-c3ccc(CC4CC4)cc3)o2)cc1", "Nc1ncncc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "C[C@@H]1CCN(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)C1", "CC(C)Oc1ccc(-c2nnn(-c3ccc(Cl)cc3)n2)cc1", "Cc1nc(C)n(-c2ccc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2)n1", "c1ccc2c(c1)OCO2", "O=C(Nc1cccc(Cl)c1)c1ccc(N2CCNC2=O)nc1", "CC(C)c1ccc(C(=O)N2CCN(c3ccnnc3)CC2)cc1", "O=C(Cc1cccnc1)Nc1ccc(-c2nccnc2Cl)cc1", "Cn1c(S)nnc1-c1ccc(NCc2ccc(Cl)cc2)cc1", "Cn1nccc1C(=O)N[C@@H]1CCC[C@@H]1c1nc2ccccc2s1", "C[C@H](CC[NH+]1CCC2(CCC2)C1)NC(=O)c1cncnc1", "Cc1nc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)sc1C", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nn1", "Cc1nccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1cnn(-c2ccc(Cl)cc2)c1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CC(C)C1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "CC(C)CN1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "Cc1ccc(Cl)cc1NC(=O)c1nnc(C(C)(C)C)n1C", "NS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1F"], "t_gen": 41.451, "t_surrogate": 0.0, "t_oracle": 41.451, "t_ddpp": 5.154, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2700, "cumulative_ddpp_steps": 5400, "wall_sec": 5044.343, "elapsed_sec": 46.605}
{"epoch": 108, "f_star": 0.9744882583618164, "n_oracle_calls": 13516, "epoch_fa_scores": [-0.8654229640960693, -0.8822693824768066, -0.8994302153587341, -0.9297731518745422, -0.8384218811988831, -0.7587996125221252, 0.03516776114702225, -0.5580161809921265, -0.9756948947906494, -1.191545844078064, -1.6496059894561768, -1.078333854675293, -0.6778197884559631, -0.5457838773727417, -0.8253028988838196, -0.888532280921936, -0.1801566630601883, -0.7531920671463013, -0.8974025249481201, -0.8136293888092041, -0.7833361029624939, -0.35138577222824097, -0.7343001961708069, -0.8627173900604248, -1.5494186878204346, -0.7438052296638489, -1.094075322151184, -0.9657418727874756, -0.5984815955162048, -1.02168869972229, -0.754993200302124, -0.3010527789592743, -0.7830307483673096, -0.5711798071861267, -1.1037473678588867, -1.1356143951416016, -0.8764147758483887, -0.21887092292308807, -0.7073714733123779, -0.9736752510070801, -0.20065896213054657, -1.0656414031982422, -0.9321172833442688, -1.0850216150283813, -0.7905418276786804, -0.8433629274368286, -0.7583878040313721, -0.7693207263946533, -1.028377652168274, -0.8968135118484497, -0.8216673731803894, -1.3968138694763184, -1.3839253187179565, -0.460391640663147, -0.8172421455383301, -0.48742496967315674, -0.7380160093307495, -0.8986659646034241, -1.1550599336624146, -0.7303221225738525, -0.8268023729324341, -0.7004550695419312, -1.225452184677124, -1.5211812257766724, -0.37508317828178406, -0.96503746509552, -0.8331457376480103, -0.7816136479377747, -0.4290194809436798, -0.7841727137565613, -0.6921286582946777, -0.33322781324386597, -0.7154239416122437, -0.7838081121444702, -0.6519383788108826, -0.3983791172504425, -0.7531837224960327, -0.8356814384460449, -0.6310021877288818, -0.5154430866241455, -0.7798144817352295, -0.584922194480896, -0.768566906452179, -0.8146942853927612, -0.6439063549041748, -0.02973545715212822, -0.7041923403739929, -0.8520601987838745, -1.2779613733291626, -0.6152308583259583, -1.2489145994186401, -0.05417501553893089, -1.7403398752212524, -0.389660120010376, -0.8094757199287415, -0.7733422517776489, -1.2709416151046753, -1.614789605140686, -0.5671756863594055, -0.9345282316207886, -0.8057103753089905, -0.7739307284355164, -0.7153493165969849, -0.4463644027709961, -0.7709547877311707, -1.0777394771575928, -0.7308996319770813, -0.37124916911125183, -1.0489286184310913, -0.987779438495636, -0.16578435897827148, -0.8755266666412354, -0.8192452192306519, -0.8106885552406311, -0.28306734561920166, -0.6872128844261169, -0.8581613898277283, -0.007589840330183506, -0.31573793292045593, -0.2254982590675354, -0.8448226451873779, -0.12375590205192566, -0.20247222483158112, -0.6978721618652344], "epoch_fa_smiles": ["Nc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "O=C(c1nccnc1O)N1CCN(Cc2cccc(Cl)c2)CC1", "CC1CC[NH+](C[C@H]2CCCN2C(=O)c2ccc(Cl)s2)CC1", "O=C(c1cn2c(n1)CCCC2)N1CCC[C@H](CC2CC2)C1", "CC(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "C[C@H]1CN(C(=O)N(C)C2CC2)CC[C@@H]1c1cccc(Cl)c1", "O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cn2)CC1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "C[C@H]1CN(Cc2ccc(Cl)cc2)CC[NH+]1Cc1cccnc1", "O=CN1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)C1", "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCS3)CC1", "O=C(c1ccccc1Cl)N1CCN(C(=O)c2ncccc2Cl)CC1", "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C([C@@H]1C[C@@H]1C1CCCCC1)N1CCN(c2ncccn2)CC1", "Clc1ccc(N2CCN(C3CCN(c4ccc(Cl)cc4Cl)CC3)CC2)cc1", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(Cl)cn2)CC1", "Cc1ncc(S(=O)(=O)N2CCN(C(=O)Cc3ccccn3)CC2)s1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(c1ccc(C2CC2)nn1)N1CCCC[C@@H]1c1ccncn1", "O=C(c1nccnc1Cl)N1CCN(c2nc(C3CC3)ns2)CC1", "O=C(c1ccc(C2CC2)nc1)N1CCN(c2nccnn2)CC1", "O=C(CC1CC1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "CCC(O)=NCc1ccc(OCc2ccc(Cl)cc2)cc1", "c1cnc(N2CCN(Cc3nnc(-c4cccnc4)s3)CC2)nc1", "O=C(Nc1ccc2c(c1)CCC2)N1CC[NH+](C2CC2)CC1", "O=C(c1ccc(Cl)cn1)N1CCC(CC[NH+]2CCCCC2)CC1", "C[C@H]1C[NH+](C)CCN1C(=O)C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "N#Cc1ccc(CCC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(c1cccnc1Cl)N1CCN(Cc2ccc(Cl)cn2)CC1", "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cn2)CC1", "Cn1ncc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(c1ccc2c(c1)CCO2)N1CCCC[C@@H]1c1nc2ccccc2s1", "[NH3+][C@H]1CCN(C(=O)[C@@H]2CC[NH+](Cc3ccc(Cl)cc3)C2)C1", "Cn1cc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)cn1", "CC(=O)N1CCN(C(=O)c2ccc(C3CCCC3)nn2)CC1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ccc(C2CC2)nn1)N1CCN(c2ncccn2)CC1", "O=C(c1ccc(Cl)cn1)N1CCN(C(=O)[C@H]2CCCO2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3cc(Cl)ccc23)CC1", "O=C(c1ccncc1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1", "CC(C)c1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1", "CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1", "C[NH+]1CCN(c2ccc3c(c2)CCN(C(=O)CC2CC2)CC3)CC1", "Cc1ccc(C(=O)N2CC[NH+]([C@@H](C)C3CCCCC3)CC2)nn1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(F)cc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCNC[C@H]1c1ccccc1", "Clc1ccc(C[NH+]2CCN(Cc3cccc(Cl)c3)CC2)nc1", "Clc1ccc(C[NH2+]C2CCN(c3cccc(Cl)c3)CC2)nc1", "O=C(c1ccc(C2CC2)nn1)N1CCN(c2ccncn2)CC1", "O=C(CC1CC1)N1CCN(CCc2cccc(Cl)c2)CC1", "CCCCC(=O)Nc1ccc(N2CCN(C(=O)[O-])CC2)cc1", "Cn1nc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc21", "C[NH+]1CCN(C(=O)NC2CCN(c3ncccc3Cl)CC2)CC1", "CN1CCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)CC1", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cn1", "CC(C)c1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1", "O=C(Cc1nncs1)N1CCN(C(=O)c2cccnc2)CC1", "CSc1ccc(C(=O)N2CCN(c3ncc(F)cn3)CC2)nc1", "O=C([C-]1CCCCC1)N1CCN(c2ccc(C3CC3)nn2)CC1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "CC[C@@H](Cc1ccc(Cl)cc1)NC(=O)CN1CC[NH2+]CC1", "Cc1ccc(N2CCC(NC(O)=NCc3ccc(Cl)cc3Cl)CC2)nn1", "COC1CCN(C(=O)C2CCN(c3ccc(Cl)cc3)CC2)CC1", "O=C([C@@H]1CCCC[C@@H]1C1CC1)N1CCN(c2ncccn2)CC1", "Cc1n[nH]cc1C(=O)N1CCN(c2ccc(C3CC3)cc2)CC1", "Cc1nc(-c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)n[nH]1", "CCC1CCN(C(=O)C2CCN(c3ccc(C)nn3)CC2)CC1", "COc1ccc2c(c1)CCN(C(=O)c1nc(C3CC3)oc1C)C2", "Cc1ccc(CC(=O)N2CCc3nc(C)nc(C4CC4)c3C2)cc1", "O=C(C1CC[NH+](C2CC2)CC1)N1CCC[C@@H]1c1ccccc1Cl", "O=C(c1ccc(C2CC2)cc1)N1CCCC[C@@H]1c1nccnn1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)[C@@H](C)C2)nc1C", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(Cl)cn2)CC1", "O=C(c1ccccc1)N1CCN(c2nnc(C3CCC3)s2)CC1", "O=C(c1ccc(C2CC2)nn1)N1CCN(c2cncnn2)CC1", "O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ncccc2Cl)CC1", "CCN(Cc1c2cccc1-2)C(=O)Nc1ccc(C2CC2)nn1", "O=C(NC1CC1)c1cnc(N2CCc3cccc(Cl)c3C2)cn1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccn2)CC1", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)nc1", "Cc1nnc([C@H]2CCN(C(=O)Nc3ccc(Cl)cn3)C2)s1", "O=C(c1nc2ccccc2s1)N1CCC[C@H]1c1nnc2ccc(Cl)cn12", "C[C@@H]1CSCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cl", "Cn1nncc1C(=O)N1CCC[C@H]1Cc1ccc(Cl)cc1", "c1ccc(CN2CC[C@H]([NH+]3CCN(c4ccccn4)CC3)C2)cc1", "C[C@H]1CCCCN1C(=O)[C@@H]1CC[NH+](Cc2cc(Cl)ccc2Cl)C1", "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "Cc1c(Cl)cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1Cl", "O=CN1CCN(C(=O)C2CC=CC2)CC1", "O=C(c1ccc2c(n1)CCCCC2)N1CCN(c2ccc(Cl)cn2)CC1", "COc1ncccc1C(=O)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "CCCCC(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=CNC1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cnc(Cl)s2)CC1", "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnns2)CC1", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(NC1CC[NH2+]CC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Cc1ncc2ccc(Cl)cn12)N1CCN(c2ccccc2Cl)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cn2)CC1", "O=C(CSC=S)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "[NH3+]C[C@H]1CCC[C@@H](C(=O)N2CCC(c3ccc(Cl)cn3)CC2)C1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc(C)c1C", "Cc1ccc(C(=O)N2CCCC[C@@H]2c2ccccc2)c(Cl)c1", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "Nc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc(Cl)c1Cl", "Cc1cccnc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "CCC1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)ncn2)CC1", "C[C@@H]1C[NH+](C2CCN(C(=O)Cc3ccc(Cl)cn3)CC2)C[C@H](C)O1", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc(C)c1C", "O=C(c1ccc(Cl)nn1)N1CCN(C(=O)c2cncs2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3ccc(Cl)cc3s2)CC1", "Cc1nnsc1C(=O)N1CCN(c2ccc(C(C)C)nn2)CC1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cn2)CC1", "C[NH+]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(Cl)cn2)CC1", "Cc1nc(C)c(CC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)s1", "NC(=O)c1ccc(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)nc1", "O=C(c1nccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1"], "t_gen": 41.486, "t_surrogate": 0.0, "t_oracle": 41.486, "t_ddpp": 5.058, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2725, "cumulative_ddpp_steps": 5450, "wall_sec": 5090.887, "elapsed_sec": 46.544}
{"epoch": 109, "f_star": 0.9744882583618164, "n_oracle_calls": 13640, "epoch_fa_scores": [-0.16546420753002167, -0.8973754048347473, -1.3035181760787964, -0.799265444278717, -0.6594744920730591, -0.4707708954811096, -0.8039630651473999, -0.4780332148075104, -0.7130971550941467, -1.3410992622375488, -0.5552467107772827, -1.015557050704956, -0.1314127892255783, -1.0736408233642578, -0.7472925782203674, -1.7324970960617065, -0.45710518956184387, -0.7331914305686951, -1.3547183275222778, -1.1697739362716675, -0.06256427615880966, -0.4038291275501251, -0.9019484519958496, -0.9885861277580261, -0.5506916642189026, -0.5934457778930664, -0.5404831171035767, -0.7960872054100037, -0.3643713593482971, -0.6642302870750427, -0.4492548108100891, -0.896247923374176, -0.5761939287185669, -0.6120688915252686, -0.5453628301620483, -0.8047297596931458, -1.1886816024780273, -0.5885428786277771, -0.4083396792411804, -1.000711441040039, -0.9475528001785278, -0.6114439368247986, -1.148547649383545, -0.4411754310131073, -0.8397912979125977, -0.9109655618667603, -0.9191380143165588, -1.0973858833312988, 0.09701323509216309, -0.8810530304908752, -0.6016339063644409, -0.958586573600769, -0.48652374744415283, -1.2975980043411255, -0.568510890007019, -0.6458455324172974, -0.5043167471885681, -0.90301114320755, -0.606676459312439, -0.92731773853302, -0.8961572647094727, -0.9600991010665894, -0.6145392060279846, -0.7801571488380432, -0.686338484287262, -0.7417372465133667, -1.454372525215149, -0.3424980938434601, -0.19935184717178345, -1.2660737037658691, -1.6215921640396118, -1.6050090789794922, -1.0318204164505005, -1.098357081413269, -0.7791314125061035, -0.5654303431510925, -0.4061691462993622, -0.9448713064193726, -0.8706544637680054, -0.6475370526313782, -0.6903359889984131, -1.0770478248596191, -0.5417342185974121, -0.7342026233673096, -0.6546754837036133, -1.0828256607055664, -0.9676638841629028, -0.5203505158424377, -0.7263884544372559, -0.26529645919799805, -1.3049092292785645, -0.9706231951713562, -0.5861349701881409, -1.0364278554916382, -0.588116466999054, -0.5943202972412109, -0.8676848411560059, -0.8986680507659912, -1.1152515411376953, -0.6972073912620544, -0.8544166088104248, -0.5011768341064453, -0.37032943964004517, -0.419345885515213, -1.144059181213379, -0.8059656620025635, -0.8821714520454407, -1.0900664329528809, -0.8376601934432983, -0.9609423875808716, -0.8313218951225281, -0.5168826580047607, -0.4949627220630646, -0.9077212810516357, -0.6537875533103943, -0.6556714773178101, -0.6321954131126404, -0.6981304287910461, -0.3852902054786682, -0.8183056116104126, -0.9014590382575989, -0.6082965731620789, -1.1917413473129272, -0.5478877425193787], "epoch_fa_smiles": ["O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(CCC1CC1)N1CCN(C(=O)c2ncccc2Cl)CC1", "CCc1nnc(-c2ccc(NC(=O)CC(C)(C)C)cc2)o1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnns2)CC1", "Cc1cc(Cl)ccc1NC(=O)c1cn(C2CC[NH2+]CC2)nc1C", "O=C(c1cccnc1Cl)N1CCC(Nc2ccnc(Cl)n2)CC1", "O=C(Nc1nc2c(s1)CCCC2)c1ccc(C2CC2)cc1", "O=C(Nc1n[nH]c2cc(Cl)ccc12)c1cnc(C2CC2)s1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "Cc1ncccc1C(=O)Nc1ccc(Cl)cc1", "Cc1nc(-c2ccc(Cl)cc2)nc(C)c1CNC1CC1", "O=C(NCc1nnns1)c1ccc(C2CC2)nc1", "O=C(Nc1ncccc1C1CC1)c1cc(Cl)c(Cl)nc1Cl", "CC(C)C(Nc1cnn(C2CC2)c1)C(=O)N1CCCCC1", "Cc1n[nH]c(-c2ccc(NC(=O)c3cnc(C)s3)cc2)n1", "SCc1ccc(Cl)cc1Cl", "O=C(Nc1ccc(C2CC2)cc1Cl)c1ncc(Cl)cc1Cl", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "Clc1ccccc1CN1CCC(NCC2CC2)CC1", "CC1=C(C)C[NH+](C(C)(C)C(=O)NCC2CC2)CC1", "Cc1c(Cl)cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1Cl", "CCn1nnnc1N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cnccn2)CC1", "CC(=O)N1CCN(C(=O)c2cnc(-c3ccccc3)s2)CC1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Br)s1", "Cc1nsc(N2CCC[C@@H](NC(=O)c3ccc(Cl)s3)C2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2nccnc2s1", "Cc1nnc(C[NH+]2CCN(c3ccc(C4CC4)cc3)CC2)s1", "O=C(N[C@@H]1CCC[NH+](C2CC2)C1)c1cc(Cl)c(Cl)cc1Cl", "Clc1ccc(N2CC[NH+](Cc3nnc(C4CC4)s3)CC2)cc1", "O=C(Nc1c(Cl)cc(Cl)cc1Cl)N1CC[NH+](C2CC2)CC1", "Cn1nc(C(=O)Nc2ccc(F)cc2)nc1C1CCCC1", "Cc1nnc(-c2ccc(CSc3nnc(C)o3)cc2)c(C)n1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Clc1nc(Cl)nc(NCc2ccc(N3CCCCC3)cc2)n1", "Nc1nnc(N2CC[NH+](Cc3ccc(C4CC4)cc3)CC2)s1", "O=C(NCC1C[NH+](C2CC2)C1)c1ccncc1Cl", "O=C(c1nc2cc(Cl)ccc2s1)N1CC[C@H](CC2CC2)C1", "O=C(Cc1ccc(Cl)cn1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(COc1ncccc1Cl)N1CCN(c2ccccn2)CC1", "Cc1nc(-c2nnc(-c3ccc(NC(=O)[O-])cc3)s2)no1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cn1)C1=CC[NH+](CC2CC2)CC1", "Cn1nnnc1C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(Cl)cn2)cc1", "C[C@H]1CCCN1C(=O)CSc1ccc(-c2nn[n-]n2)cc1", "O=C(Cc1ccc(C2CC2)cc1)Nc1nnc2n1CCC2", "COc1ccc(NCCc2nnc(C3CC3)s2)nc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1", "c1cnc(-c2ccc(CN3CCN(c4nn[n-]n4)CC3)cc2)nc1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "CCN1CCN(C(=O)C2CCN(c3ccc(Cl)cc3)CC2)CC1", "O=C(NCc1nc2cccnc2s1)c1ccc(Cl)c(Cl)c1", "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "O=C(Nc1nc(C2CC2)ns1)c1ccc2c(n1)CCCC2", "Clc1ccc(C[NH2+][C@@H]2CCc3nc(C4CC4)ncc3C2)cc1", "O=C(Nc1ncc(Cl)c(C2CC[NH2+]CC2)n1)c1ccc(Cl)cc1", "O=C(Cc1ccc(Cl)cc1Cl)NC1CC[NH+](C2CC2)CC1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CC[NH+]1CCN(C(=O)c2ccc(N3CCS[C@H](C)C3)cc2)CC1", "Clc1ccc(C[NH+]2CC[C@@H]3CC[NH+](CC4CC4)C[C@@H]3C2)nc1", "O=C(Nc1nnc(C2CC2)s1)c1cccc([N+](=O)[O-])c1", "O=C(Nc1ccccn1)N1CCN(c2nccc(Cl)c2Cl)CC1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ccccc2Cl)CC1", "Cc1nsc(CNC(=O)C2[C@@H]3CC[C@@H](C3)C2(C)C)n1", "C[NH+]1CCN(c2ccc(C(=O)Nc3nccnc3Cl)cn2)CC1", "Cc1nnc(N2CCN(C=O)CC2)s1", "CN1CCN(C(=O)C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)CC1", "Clc1ccc2nc(-c3nnn(-c4ccc(N5CCOCC5)cc4)n3)sc2c1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NCC1CC1)C1(c2ccc(F)cc2)CCC1", "O=C(CSc1ccc(Cl)cc1)NCC1CC1", "C[NH+]1CCN(c2cnc(COc3ccc(Cl)cc3)nc2)CC1", "c1ccc(-c2nnc(N3CC[NH+](Cc4ccncn4)CC3)o2)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccn2)CC1", "CCc1ncc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "C[NH+]1CCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)CC1", "O=C(Cc1ccc(Cl)cc1Cl)N1CCN(CC2CC2)CC1", "C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(Nc1ncc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1", "Cc1snnc1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1", "Clc1ccccc1CNc1ccc(-c2nc3ccccc3s2)cc1", "CC(=O)Nc1nnc(-c2cccc(-c3n[nH]c(C)n3)c2)s1", "Cc1nnc(Nc2ccc(Cl)cc2Cl)[nH]1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "FC(F)(F)c1nc(Cl)cnc1NCc1ccc(Cl)cc1", "CC(C)(C)C(=O)NC1CCN(c2nc(C3CC3)ns2)CC1", "Cc1nnc(NC(=O)c2cc(Cl)ccc2Cl)nc1C1CC1", "O=C(Nc1ccc(C2CC2)cc1)C(=O)N1CC[C@H](F)C1", "O=C(Nc1ccc(Cl)nc1)C(=O)N1CCC[C@@H]1C1CC1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "c1ccc(-c2noc(C[NH+]3CCN([C@@H]4CCCCS4)CC3)n2)cc1", "Cc1nsc(N2CCN(C(=O)c3ccc4c(c3)C[C@@H](C)O4)CC2)n1", "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "c1cnc(-c2ccc(-c3nc(Cc4ccncn4)no3)cc2)nc1", "Cc1nc(C)nc(CNc2ccc(N3CCOCC3)cc2)n1", "O=C(CCCF)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "Clc1ccc(C[NH+]2CCN(c3nnc(C4CC4)s3)CC2)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2[nH]1", "Cc1nc(CNC(=O)c2ccc(Cl)c(Cl)c2)sc1C", "Cc1nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)ncc1Cl", "O=C(Cc1ccc(Cl)cn1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "CC(=O)N1CCN(C(=O)CSc2ccc(Cl)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "Clc1ccc(C[NH+]2CCN(Cc3cccnn3)CC2)cc1Cl", "Clc1ccc(C[NH+]2CCN(Cc3ccccn3)CC2)cc1Cl", "Cn1nc(C(=O)N[C@@H]2CC[NH+](C3CC3)C2)c2cccnc21", "O=C(C1CCN(c2cnccn2)CC1)N1CC[NH+](C2CC2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ncccc2Cl)CC1", "O=S(=O)(c1cc(Cl)c(Cl)cc1Cl)N1CCN(CC2CCC2)CC1", "c1ccc(-c2nnc(CN3CCN(c4ccccn4)CC3)s2)cc1", "CN(Cc1ccc(Cl)cc1)c1nnc(-c2ccc(Cl)cc2)s1", "O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cl)s1", "O=C(c1ccccc1Cl)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "O=C(N[C@@H]1CCCN(c2ncccc2Cl)C1)[C@@H]1CCC[C@H](F)C1", "O=C(NC1CC[NH+](C2CC[NH2+]CC2)CC1)c1ncc(Cl)nc1Cl", "Clc1ccc(N2CC[NH+](Cc3nnc(C4CC4)o3)CC2)nc1", "O=C(CNC(=O)c1ccc(Cl)nn1)c1ccc(Cl)cc1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CC[NH+]1CCC(NC(=O)Nc2nnc(C)s2)CC1", "Cc1cncnc1NC1CCN(C(=O)c2ccc(Cl)nn2)CC1"], "t_gen": 39.962, "t_surrogate": 0.0, "t_oracle": 39.962, "t_ddpp": 4.631, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2750, "cumulative_ddpp_steps": 5500, "wall_sec": 5135.482, "elapsed_sec": 44.594}
{"epoch": 110, "f_star": 0.9744882583618164, "n_oracle_calls": 13764, "epoch_fa_scores": [-0.43055790662765503, -0.8098903894424438, -0.494037926197052, -5.0, -0.6990751624107361, -0.7881181836128235, -0.6524810194969177, -1.0159742832183838, -0.7997625470161438, -0.5956745147705078, -1.19094979763031, -0.6347711086273193, -0.6464134454727173, -1.0287818908691406, -0.7769351601600647, -0.5048601031303406, -1.0607810020446777, -0.40828439593315125, -0.7224233746528625, -0.8588125109672546, -0.24945442378520966, -0.812846302986145, -0.746594250202179, -0.9085002541542053, -0.8756968379020691, -0.4197487235069275, -0.6785141229629517, -0.935072124004364, -1.0437747240066528, -1.0135583877563477, -0.9491174221038818, -0.8135044574737549, -5.0, -1.0080004930496216, -0.7426226735115051, -0.7303426265716553, -0.8637226819992065, -0.31940731406211853, -0.34915196895599365, -1.8064632415771484, -0.8164837956428528, -0.8658000230789185, -0.8596138954162598, -0.9018200039863586, -0.7819004058837891, -1.850241780281067, -0.7743050456047058, -0.8136745691299438, -0.5838850736618042, -1.1241921186447144, -1.119528889656067, -0.8784375786781311, -0.5179382562637329, -0.8304257988929749, -0.3330248296260834, -0.1985345482826233, -1.0965579748153687, -0.7161142230033875, -0.4447871446609497, -0.8776008486747742, -0.1406523436307907, -1.2474652528762817, -0.41442108154296875, -0.5164413452148438, -1.2782913446426392, -0.48433178663253784, -0.5428484082221985, -1.2487850189208984, -0.3391414284706116, -0.918696939945221, -0.8268991708755493, -0.8251852989196777, -0.9839826822280884, -0.1303606480360031, -1.0912848711013794, -0.8968350887298584, -0.7575313448905945, -0.8571841716766357, -0.7503922581672668, -0.8760242462158203, -1.0570696592330933, -0.17588457465171814, -0.6492528319358826, -0.46756061911582947, -0.9692132472991943, -0.6015936136245728, -1.08366060256958, -1.4988367557525635, -0.8064129948616028, -0.6896389126777649, -0.8395040035247803, -0.8049997091293335, -0.6434901356697083, -0.6484999656677246, -0.5996505618095398, -0.7073317766189575, -0.4296126365661621, -0.652292013168335, -0.2008032202720642, -0.5414155125617981, -0.15754133462905884, -0.6239793300628662, -0.3722805976867676, -0.6122499704360962, -1.081129550933838, -0.5686843991279602, -0.6032663583755493, -0.9494463205337524, -1.0365958213806152, -0.5679668188095093, -1.62924063205719, -1.1974542140960693, -0.43827366828918457, -0.16741634905338287, -0.9723016023635864, -0.4977978765964508, -0.5140233635902405, -0.43488654494285583, -0.8587909936904907, -0.7087715864181519, -0.7777155637741089, -0.4307965934276581, -0.45549771189689636, -0.26397576928138733], "epoch_fa_smiles": ["Cc1cnc(C(=O)N2CC[C@@H]3CC[NH+](Cc4ccccc4F)C[C@@H]3C2)cn1", "C[C@@H]1CCC[C@H](C(=O)Nc2ccc(-c3nn[n-]n3)cc2)S1(=O)=O", "CN1CCC2CN(C(=O)c3cnn(Cc4ccc(Cl)cc4)n3)CC2C1", "c1cc2ccc1NCc1nnc-2s1", "c1csc(-c2nnc(NCc3ccc(-c4nn[n-]n4)cc3)s2)c1", "O=C(Nc1nnc(C[NH+]2CCSCC2)s1)c1ccc(Cl)cc1", "O=C(N[C@H]1Cc2ccc(F)cc2C1)N1CCC[C@@H]1c1ccc(Cl)cc1", "NC(=O)c1ccc(CNc2nnc(-c3ccccc3)s2)cc1", "O=C(NCc1ncccn1)c1nc(-c2ccc(Cl)cc2)cs1", "Cc1nc(C(=O)NCc2csc(C3CCCCC3)n2)c(C)s1", "C[NH+]1CCC[C@@H](CNC(=O)c2ccc(C3CCCC3)nc2)C1", "O=C(NCC1CCC(c2nn[n-]n2)CC1)c1ccc(Cl)nn1", "O=C(NCc1nccs1)N1CC[C@@H](c2ccc(Cl)cc2Cl)C1", "NC(=O)c1ccc(NC(=O)Nc2cc(Cl)ccc2Cl)cc1", "O=C(NCc1ccc(Cl)cn1)N1CCC[C@@H](c2nn[n-]n2)C1", "Cc1nc2ccc(C(=O)N[C@H]3CC[NH+]([C@@H]4CCC[NH+](C)C4)C3)cc2s1", "CS(=O)(=O)c1ccccc1NC(=O)N1CCN(c2ccccn2)CC1", "O=C(c1ccc(-c2ccc(Cl)cc2)nn1)N1CCN(c2ncccn2)CC1", "O=C(c1ccc(N2CCOCC2)nc1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NCc1ccncn1)c1cnc(-c2ccc(Cl)cc2)s1", "Cc1nc(C)c(C)c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1", "O=C(NCc1nc(-c2ccc(Cl)cc2)cs1)c1ccncn1", "Cc1nsc(C[NH+]2CCC(C)(NC(=O)c3cnns3)CC2)n1", "CN(C(=O)Nc1ccccc1N1CCOCC1)c1ncccc1Cl", "O=C(NCC1CCCCC1)c1nc(-c2ccc(Cl)cc2)cs1", "CC(C)[C@@H](NC(=O)N1CCCN(c2nccnc2Cl)CC1)C(C)(C)C", "Cc1nc(CNC(=O)c2cncnc2C2CC2)sc1C", "Cc1ccc(NC(=O)Nc2ccc(-c3nn[n-]n3)cc2)nn1", "C#CC[NH+]1CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)CC1", "O=C(Nc1cccnc1)N[C@@H]1CCN(c2ncc(Cl)cn2)C1", "O=C(NCc1ncc(Cl)cn1)c1ccc(N2CCCC2)cc1", "O=C(NCc1nnc(-c2ccccn2)s1)c1ccc(Cl)cc1", "c1cc2ccc1NCc1nnc-2s1", "Cc1nnc(Nc2ccc(C(=O)NC3CCCCC3)cc2)s1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cc3ccccc3o2)CC1", "CC(C)[C@@H]([NH3+])CC(=O)N[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1", "Cc1nnc(-c2ccc(CNC(=O)c3cccnn3)cc2)s1", "Cc1cc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)c(C)c(C)n1", "O=C(Nc1nc2ccc(Cl)cc2s1)c1nc(-c2ccc(Cl)cc2)no1", "CC(C)(C)c1ccc(NC=O)cc1", "O=C(NCc1nnc(-c2ccc(Cl)cc2)s1)C1CCCCC1", "C[NH+]1CCC(c2cccc(C(=O)NCc3ccc(Cl)cc3)n2)CC1", "O=C(N[C@H]1CCC2(CCCCC2)C1)c1ccn(-c2ccc(Cl)cc2)n1", "O=C(NC1C[NH+](Cc2ccc(Cl)cc2Cl)C1)c1cccnc1", "O=C(NCc1ccc(Cl)cc1)c1nc(C2CCSCC2)n[nH]1", "CNC(=O)c1ccc(Cl)cc1", "O=C(NC1CC1)N1CCN(c2nnc(-c3cccs3)s2)CC1", "Cc1nnc(CNC(=O)N2CCC[C@H](C(C)(C)C)C2)s1", "O=C(NCc1nnc(C2CC2)s1)c1ccc(Cl)c(Cl)c1", "CC1(C)Oc2ccc(NC(=O)[C@@H]3CCC[NH+](C4CC4)C3)cc2O1", "Cn1ncc(C(=O)NCc2ccc(-c3ccncc3)cc2)n1", "c1csc(-c2nnc(SCc3ccc(-c4nn[n-]n4)cc3)o2)c1", "O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2)nc(=O)[nH]1", "O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H]1CC[NH+](C2CC2)C1", "Cc1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1nnc2n1CCCC2", "Cn1cc(N2CC[C@@H](NC(=O)c3cc(Cl)c(Cl)c(Cl)c3)C2)cn1", "O=C(c1c(Cl)cccc1Cl)N1CCNCC1", "CN1CCN(C(=O)c2ccc(-c3nnc(-c4ccc(F)cc4)o3)cc2)CC1", "CN1CCN(c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)C1=O", "O=C(Nc1ncc(Cl)nc1N1CCCC1)NC1CCCCC1", "Cc1cc(N2CCC[C@H](NC(=O)c3ccc(Cl)cc3Cl)C2)nc(C)n1", "O=C(N[C@H]1CCCCS(=O)(=O)CC1)c1ccc(-c2ccccc2)cn1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1nc2c(s1)CCCC2", "CN(CCC1CC1)c1ccc(NC(=O)c2ncc3c(n2)CCCC3)cn1", "C[NH+]1CCN(C(=O)c2ccc(NC(=O)C3=CCCCCC3)cc2)CC1", "C[C@@H]1CCN(c2ccc(C(=O)N3CCN(c4nn[n-]n4)CC3)cc2)C1=O", "C[C@@H]([NH+]1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1)C(C)(C)C", "CC1CCN(C(=O)Nc2ccc(OC3CCSC3)nc2)CC1", "C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)cc3Cl)nn2)C[C@@H](C)O1", "CC(=O)N1CCC(NC(=O)Nc2ccc(Cl)cc2Cl)CC1", "NC(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)nc1", "Cc1cnc(NC(=O)Nc2ccc(C(N)=O)nc2)c(C)n1", "CC1(C)CCCN(C(=O)NCc2ncc(S(N)(=O)=O)s2)C1", "Cc1nc2c(s1)CCN(C(=O)c1cnn(Cc3ccc(Cl)cc3)n1)C2", "Cc1ccc(NC(=O)[C@@H]2CCCC[NH+]2CC2CCCC2)nn1", "Cc1nccnc1C(=O)NC1C[NH+](Cc2ccc(Cl)cc2)C1", "C[C@H]1CCCN(c2ccc(NC(=O)c3ccc4c(c3)CCN4)cn2)C1", "Cc1nnc(C2CCN(C(=O)NCc3ccccn3)CC2)s1", "O=C(NCc1ccc(Cl)cc1)c1ccc(-c2nn[n-]n2)nn1", "O=C(NCc1ccc(Cl)cc1)c1nnc(-c2ccncc2)s1", "CC[NH+]1CCN(C(=O)c2ccc(Cl)cc2NC(C)=O)CC1", "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(NCc1cccs1)c1ncn(-c2ccc(Cl)cc2Cl)n1", "Cc1cc(F)c(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1C", "O=C(NCC1CCCCC1)[C@@H]1CCN(c2ccccc2Cl)C1=O", "Cc1cccc(CNC(=O)c2ccc(Cl)cc2Cl)c1S(N)(=O)=O", "O=C(N[C@H]1CCCN(C(=O)c2ccnnc2)C1)c1ccccn1", "C=CCc1nnc(C2CCCCC2)s1", "O=C(NCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cnccn1", "CC(C)C[C@H](NC(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(C)(C)C", "O=C(NCc1ccc(-c2nn[n-]n2)cc1)c1ccc(Cl)nn1", "CCc1nc(CNc2ccc(N3CC[NH+](C)CC3)cc2)n(C)n1", "CC(=O)N1CCCC[C@H]1C(=O)Nc1nc(C2CC2)sc1C", "O=C(Nc1nc(C2CC2)cs1)N1CCC[C@@H](c2nn[n-]n2)C1", "C[C@@H]1C[NH+](C[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3Cl)C2)C[C@H](C)O1", "O=C(NCc1ccc(Cl)nn1)c1ccc(-c2nn[n-]n2)cc1", "Cc1ccc(-n2ncc(C(=O)N3CCN(c4ncccn4)CC3)c2C)cc1", "CC(=O)N1CCN(C(=O)c2cc(C)n(-c3ccc(Cl)cc3)n2)CC1", "Cc1cccnc1C(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)ns2)CC1", "O=C(N[C@@H]1CCC(F)(F)C1)c1cnn(-c2ccc(Cl)c(Cl)c2)c1", "Cc1nnc(-c2ccc(Cl)cc2)c(C)c1NC(=O)c1ccc(Cl)cc1", "O=C(CCc1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(Cl)cn2)CC1", "O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O", "Cn1nncc1C(=O)NCc1nc(-c2ccc(Cl)cc2)cs1", "O=C(NC1CCSCC1)[C@@H]1CCCN(C(=O)C2CCCCC2)C1", "CC(C)c1nnc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "NS(=O)(=O)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1cccc(Cl)c1", "CNC(=O)c1ccc(C(=O)Nc2nc3c(s2)CCC3)cc1", "O=C(NCC[NH+]1CCC2(CCC2)CC1)c1nnn(C2CC2)n1", "O=C(Nc1ccccc1Cl)C1CN(c2nnc(C3CC3)s2)C1", "C[C@H]1CCC[C@@H]1C(=O)N1CCSCC1", "O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1cn[nH]c1", "O=C(N[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1Cl", "Cn1nc(NC(=O)c2nc(-c3ccc(Cl)cc3)cs2)c2c1CCCC2", "O=C(NCc1cccnc1)c1nc(-c2ccc(Cl)cc2)cs1", "Cc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c(C)s1", "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2=O)ccc1Cl", "Cc1ccc2nc(NC(=O)c3cnn(-c4ccc(Cl)cc4)c3)sc2c1", "Cn1nccc1C(=O)N1CC[C@]2(CC[NH+](Cc3ccc(Cl)cc3)C2)C1", "O=C(C1CC[NH+](Cc2ccc(Cl)cc2)CC1)N1C[C@H]2C[NH2+]CCC[C@H]2C1", "O=C(NCc1nnc(-c2ccccn2)[nH]1)c1ccc(Cl)cn1", "O=C1C[C@@H](NC(=O)c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)N1", "C[C@@H]1CN(c2ccc(NC(=O)c3ncc(Cl)cc3Cl)cc2)C[C@@H](C)O1", "C[C@@H]1CCc2nc(C(=O)Nc3ccc(-c4nn[n-]n4)cc3)sc2CC1"], "t_gen": 46.575, "t_surrogate": 0.0, "t_oracle": 46.575, "t_ddpp": 4.792, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2775, "cumulative_ddpp_steps": 5550, "wall_sec": 5186.85, "elapsed_sec": 51.368}
{"epoch": 111, "f_star": 0.9744882583618164, "n_oracle_calls": 13888, "epoch_fa_scores": [-1.0893992185592651, -0.6979741454124451, -1.1315724849700928, -0.6828943490982056, -0.748252809047699, -0.6898289322853088, -0.6457396745681763, -0.8362333178520203, -1.1463252305984497, -1.0647598505020142, -1.1358155012130737, -0.8774105906486511, -0.8205318450927734, -0.3287905752658844, -0.23125310242176056, -0.7976359724998474, -0.8822518587112427, -0.8187814354896545, -0.4483465850353241, 0.24209854006767273, -0.7284790277481079, -0.688171923160553, -0.5404859781265259, -0.8819472789764404, -0.8064820170402527, -1.012686014175415, -0.08022227883338928, -0.14708055555820465, -1.250408411026001, -0.28888261318206787, 0.10886865109205246, -0.7531015276908875, -0.6858879923820496, -0.7868574261665344, -0.8573441505432129, -0.8213592171669006, -0.5240932703018188, -0.7050641179084778, -0.6950275897979736, -0.5619277358055115, -1.1631308794021606, -0.5571359395980835, -0.7388182878494263, -0.7558291554450989, -0.5643261671066284, -0.8852630853652954, -0.6222390532493591, -0.40091922879219055, 0.20808178186416626, -0.7325963973999023, -0.5875428318977356, -0.9315741658210754, -0.8109455108642578, -0.8667532205581665, -0.8091240525245667, -0.7194256782531738, -0.5335065722465515, -0.907740592956543, -0.4554694890975952, -0.6647738218307495, -0.9085664749145508, -0.5506595373153687, -0.8562759757041931, -0.3444201350212097, -0.9991607666015625, -0.5297632217407227, -0.8654953837394714, -0.9191639423370361, -0.011477963998913765, -0.591621994972229, -0.709226131439209, -0.5622323155403137, -0.5203143954277039, -0.7039138078689575, -0.7221761345863342, -0.47362545132637024, -0.6282204985618591, -1.0437871217727661, -0.6153983473777771, -0.7586178779602051, -0.7883298993110657, -0.06947460770606995, -0.7865520715713501, -0.9832566976547241, -0.7304701805114746, -0.4953230917453766, -0.7863895297050476, -0.7829195857048035, -0.8177931904792786, -0.4540184438228607, -0.7303325533866882, -0.8120278716087341, -0.6943363547325134, -0.44931232929229736, -0.8166718482971191, -0.8955727219581604, -0.6410681009292603, -1.1229259967803955, -0.6753592491149902, -0.7735911011695862, -0.07038680464029312, -0.9334229826927185, -0.7270327806472778, -0.483117014169693, -1.732844591140747, -0.9381850957870483, -0.6796996593475342, -0.4474771022796631, -0.7228129506111145, -0.6891925930976868, -0.9758292436599731, -0.7416660785675049, -0.7257291674613953, -0.13422831892967224, -0.43091991543769836, -0.6000127196311951, -1.149091124534607, -0.7909447550773621, -0.7294629812240601, -0.6988563537597656, -0.99015212059021, -0.33043214678764343, -0.877406895160675, -1.3065751791000366], "epoch_fa_smiles": ["Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "c1ccc(-c2nc(C3CC[NH+](Cc4ccccn4)CC3)no2)cc1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "Cc1cccnc1C(=O)NC1CCN(c2ncc(Cl)cn2)CC1", "CCCCc1noc(C2CCN(C(=O)c3cnc(C)s3)CC2)n1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ncccc2Cl)CC1", "CC(C)c1ccc(C(=O)N2CCN(c3ncncn3)CC2)cc1", "Cc1cc(C)nc(C(=O)NC[C@H](O)CC2CCCCC2)n1", "c1ccc(-c2nnc(CN3CCN(c4ccncn4)CC3)o2)cc1", "O=C([O-])N[C@@H]1CCCCN1C(=O)Cc1ccc(Cl)cn1", "COc1ccc(C(=O)N2CCCC[C@@H]2c2ccc(Cl)cc2)nn1", "CC(C)C1CCN(C(=O)N2CCN(c3ncccn3)CC2)CC1", "O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ncc([N+](=O)[O-])cn2)CC1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cn2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)nc1", "COc1ccc(C(=O)N2CC[NH2+]C[C@@H]2c2ccc(Cl)cc2)cn1", "O=C([C@H]1CCC[NH2+]C1)N1CCC[C@@H]1Cc1nc2ccccc2s1", "Cc1sc(-c2ccccc2Cl)nc1NC(=O)c1cccc(Cl)c1", "Cc1nc([C@@H]2CCCCN2C(=O)c2cc(Cl)cc(Cl)c2C)sc1C", "Clc1ccc(-c2nc(C[NH+]3CCN(C4CC4)CC3)no2)nc1", "O=C(Nc1ncccc1-c1nn[n-]n1)c1cnc2ccccn12", "Cn1nnnc1-c1noc(-c2ccc(Sc3ccccn3)nc2)n1", "O=C1[C@@H]([NH2+]Cc2nc3ccccc3s2)CCN1c1ccccc1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1Cl", "CC(C)(C(=O)[O-])c1ccc(NCc2ncccc2Cl)cc1", "Cc1nc(N2CCN(C(=O)c3ccc4ccccc4n3)CC2)ncc1Br", "Cc1cc(C(=O)N2CCN(c3nc4cccc(C)c4s3)CC2)c(C)cn1", "Cc1cc(Cl)cnc1N1CCN(C=O)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c2ccccc2n1", "Cc1nc(C)c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)c(C)n1", "Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)nc1", "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cscc2Cl)CC1", "CC(=O)c1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)nc1", "[NH3+]C[C@@H]1CCCN(C(=O)[C@@H]2CCCN(c3ccc(Cl)cc3)C2)C1", "Cc1nc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)cs1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](Cc2ncccc2Cl)CC1", "O=C(c1cnc(-c2cccs2)s1)N1CCN(c2nccs2)CC1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cn1c(CSc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(c1cc(Cl)ccc1Cl)N1CCCCC1", "CCc1ccc(C(=O)N2CCCC[C@H]2c2ccc(Cl)cn2)nn1", "CC(C)[NH+]1CCN(Cc2csc(-c3ccc(Cl)cc3)n2)CC1", "O=C(N[C@@H]1CCN(c2nc3ccccc3s2)C1)[C@H]1CCCSC1", "CC(C)[C@H]1CCCCN1C(=O)c1ccc2nc(O)[s+]([O-])c2c1", "C[C@H]1CCC[NH+]1C[C@H]1CCCN1C(=O)c1ccc(Cl)nc1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)nn2)CC1", "O=C(c1c(Cl)cc(Cl)cc1Cl)N1CCN(c2nc3ccccc3s2)CC1", "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "CN=C(O)c1cccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)c1", "Cn1nccc1C(=O)N1CCN(C(=O)Cc2nccs2)CC1", "Cn1ncnc1[C@H]1CCC[NH+]1Cc1ccc(N2CCSCC2)cc1", "Cn1ncc(C[C@@H]2CCCN2C(=O)c2ccc(Cl)cn2)n1", "O=C(C[NH+]1CCN(c2ncc(Cl)cc2Cl)CC1)NC1CC1", "O=C(NCc1ccc(F)c(Cl)c1)c1nc2ccccc2s1", "Cc1ccc2nc(N3CCN(C(=O)Cc4ccccn4)CC3)n(C)c2c1", "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)nn1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H]1CC[C@H](F)C1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccc(Cl)cn2)CC1", "c1ccc(Cc2ncc(-c3nc(-c4ccncc4)no3)nn2)cc1", "Clc1ccccc1-c1nnc(C[NH+]2CCC(c3nn[n-]n3)CC2)s1", "NS(=O)(=O)c1cccc(C(=O)N2CCCC[C@H]2c2ccccn2)c1", "O=C(c1cc2c([nH]c1=O)CCCC2)N1CCC[C@@H]1c1ccc(Cl)cc1", "Cc1ccc(NC(=O)CSc2nc3ccccc3s2)nn1", "O=C([O-])CNC(=O)C1CCN(c2nc3ccccc3s2)CC1", "O=C(c1ccc(F)cc1)N1CCN(c2nc(Cl)c(Cl)cc2Cl)CC1", "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nncnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)nc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "Cc1nccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n1", "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)nc3)CC2)s1", "Cc1nccnc1C(=O)N1CC[NH2+]C[C@H]1Cc1ccc(Cl)cc1", "CC(=O)N1CCC([C@H]2CCCCN2C(=O)c2nccnc2Cl)CC1", "O=C(c1ccns1)N1CCN(c2nnc(C3CCCC3)s2)CC1", "Cc1ccc(C(=O)N2CCN(CCC3CCCCC3)CC2)nn1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CC(Sc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(Cl)cc1", "Cc1nc(C(=O)N2CCC[C@@H]2Cc2ccc(Cl)cc2)n[nH]1", "Cn1c(C(=O)N2CCCC[C@@H]2c2ccc(Cl)cc2)nc2ccc(Cl)cc21", "Cc1nsc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)n1", "COc1ccc(C(=O)N2CCCC[C@@H]2c2cccc(Cl)c2)nc1", "N#CC[C@H]1CCN(C(=O)c2ncc(-c3ccc(Cl)cc3)s2)C1", "O=C(NCc1ccc(Cl)cc1Cl)c1ncc2c(n1)CCC2", "O=C(c1ccsc1)N1CCN(C(=O)c2ccc(Cl)nn2)CC1", "O=C(c1ccncc1)N1CCN(Cc2cc(Cl)ccc2Cl)CC1", "c1ccc(-c2nnc(C[NH+]3CCC(c4cccnn4)CC3)s2)cc1", "N#CCN1CCN(Cc2nnc(-c3ccc(Cl)cc3Cl)s2)CC1", "Cc1ccc(C(=O)N2CCCC[C@@H]2Cc2ccc(Cl)cn2)nn1", "Cc1ccc(C(=O)N2CCCC[C@H]2C[NH+]2CCCC[C@@H]2C)nn1", "O=C(c1cccs1)N1CCC(c2nnc(-c3cccs3)s2)CC1", "CCc1noc(C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)n1", "CC[C@H](C)C(=O)N1CC[C@@](C)(NC(=O)c2ncccc2Cl)C1", "N#Cc1ccc(CN2CCN(Cc3ncccc3Cl)CC2)nc1", "COc1cncc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)n1", "C[C@H]1CCN(C(=O)N2CCN(C(=O)c3cccnc3)CC2)C1", "Cc1nnc(CC2CCCN2C(=O)c2ccc(Cl)nc2)s1", "Cc1nsc(C(=O)N2CCC[C@@H]2C[NH+]2CCC[C@@H](C)C2)n1", "O=C(c1ncc2c(n1)CCCC2)N1CCN(c2ccc(Cl)cc2Cl)CC1", "C[C@@H]1CCC[NH+](CCNC(=O)c2ncc3c(n2)CCC3)C1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ncccn2)CC1", "Cc1nc(NC(=O)N2CCN(c3ccc(Cl)cn3)CC2)n(C)n1", "Clc1ccc(CN2CCCCC2)cc1", "CC(C)c1nnc(N2CCN(C(=O)Cc3ccccc3)CC2)s1", "O=C(c1nccnc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "CC(C)c1nsc(N2CCN(C(=O)c3ccccc3Cl)CC2)n1", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)nc1", "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "FC(F)(F)c1ccc(C[NH+]2CCC[C@@H]2C2CC[NH2+]CC2)cc1", "Cc1nsc(C(=O)N2CCC[C@@H]2Cc2ccc(Cl)cc2)n1", "CC1(C)CC(=O)[C@@H](N2CCN(C(=O)c3ccc(Cl)nc3)CC2)C1", "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)n3)CC2)cc1Cl", "O=C(Cc1ccc(Cl)cn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1cc(C)nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1", "O=C(c1ccc(Cl)nc1)N1CCN(CCc2ccccc2)CC1", "CC(=O)N1CCN(C(=O)c2nnc(-c3ccccn3)s2)CC1", "O=C(Nc1nc(-c2ccncc2)ns1)c1ccc2[nH]ncc2c1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "O=C(N[C@@H]1CC12CC[NH2+]CC2)[C@@H]1CCC[C@@H]1c1ccccc1Cl", "O=C(c1ccc2cc(F)ccc2n1)N1CCCC[C@H]1c1ccc(Cl)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(c1ccc2c(c1)CCCCC2)N1CCNCC1"], "t_gen": 41.284, "t_surrogate": 0.0, "t_oracle": 41.284, "t_ddpp": 6.309, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2800, "cumulative_ddpp_steps": 5600, "wall_sec": 5234.445, "elapsed_sec": 47.593}
{"epoch": 112, "f_star": 0.9744882583618164, "n_oracle_calls": 14012, "epoch_fa_scores": [-0.3667243421077728, -1.7270662784576416, -0.5675933957099915, -0.780673623085022, -0.7770297527313232, -0.8275303840637207, -0.7347897291183472, -0.8824190497398376, -0.784630537033081, -1.074524164199829, -0.9574102759361267, -0.6177666187286377, -1.008937954902649, -0.5872181057929993, -0.4584948420524597, -1.7067272663116455, -0.71893310546875, -1.006237506866455, -0.9982346296310425, -1.2065287828445435, -0.5873202085494995, -0.7921332120895386, -1.1184237003326416, -0.8012294173240662, -1.0201562643051147, -0.5723967552185059, -1.7605881690979004, -0.7951104640960693, -0.9512988328933716, -0.7620470523834229, -0.8079787492752075, -0.8010829091072083, -1.1981801986694336, -1.9175348281860352, -0.780505359172821, -0.6673441529273987, -0.5952889919281006, -0.526494562625885, -0.9408259391784668, -0.8147692680358887, -0.9341855049133301, -1.5638359785079956, -0.5838701128959656, -1.413560152053833, -2.043943166732788, -1.820082426071167, -1.0246332883834839, -1.605246663093567, -0.7089369297027588, -1.0221236944198608, -0.6945399045944214, -0.6258426308631897, -0.6757503151893616, -0.7232803106307983, -1.695650577545166, -1.639351487159729, -0.5266183018684387, -0.8637075424194336, -0.6194670796394348, -0.9036409854888916, -0.6846571564674377, -0.6632430553436279, -0.8576294779777527, -0.9301556348800659, -1.0840210914611816, -1.2628917694091797, -0.6620534658432007, -0.8703051209449768, -0.48824167251586914, -0.7008952498435974, -0.5764722228050232, -0.45785433053970337, -0.7726637721061707, -0.7200043201446533, -0.9425116777420044, -0.6437986493110657, -0.9024233222007751, -0.7813231348991394, -0.7759051322937012, -2.5206708908081055, -0.6816174983978271, -1.467372179031372, -0.9082821011543274, -0.45304298400878906, -0.5427937507629395, -0.8011431097984314, -0.7184586524963379, -1.7507073879241943, -1.7517157793045044, -1.6886881589889526, -0.6378761529922485, -0.9034978151321411, -0.7050327062606812, -0.7013744115829468, -0.6112513542175293, -0.7330700755119324, -0.8641246557235718, -0.7326077818870544, -1.8709603548049927, -0.9231747984886169, -1.6617556810379028, -0.6078373789787292, -0.6989410519599915, -0.8451952338218689, -0.8532336354255676, -0.6911007761955261, -1.6874998807907104, -1.636319637298584, -0.5896655321121216, -1.0736461877822876, -0.8110442757606506, -0.6633835434913635, -0.7155717611312866, -0.9451274871826172, -0.6619585752487183, -0.6954035758972168, -1.049616813659668, -0.5449038743972778, -0.9310391545295715, -0.8075770139694214, -0.7635250091552734, -0.5935466885566711, -0.7365593314170837, -0.7905416488647461], "epoch_fa_smiles": ["O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cn2)CC1", "c1ccc2c(CN3CCCCC3)c[nH]c2c1", "O=C(Nc1ccncc1Cl)N1CCN(c2ncc(Cl)cn2)CC1", "O=C(NC1CC[NH2+]CC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccn2)CC1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)nc1", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "CC(=O)N1CCN(C(=O)c2nnc(-c3ccccc3)s2)CC1", "O=C(c1ccc(Cl)nc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "CSc1ccc(C(=O)NCc2nc(C)ns2)cc1", "O=C(NC1(c2ccccc2)CCCC1)c1ccc2nnnn2n1", "O=C(c1nnc(-c2ccccc2)s1)N1CCC[C@H]1c1nn[n-]n1", "C[C@H]1CN(c2ccc(CSc3ncccn3)cc2)CC[NH+]1C", "Cc1cc(C(=O)N2CCC[C@@H]2Cc2ncc(Cl)cn2)ns1", "CC(C)(C)C(=O)N1CCN(C(O)=NC(CO)c2ccc(Oc3ccccc3Cl)cc2)CC1", "Clc1ccccc1N1CCNCC1", "Cc1nc(NCc2ccc(Cl)cc2)nc(-c2ccncc2)n1", "O=C(c1n[nH]c2ccccc12)N1CC[C@@H](C[NH+]2CCCCC2)C1", "CC(=O)N1CCN(C(=O)c2nnc(-c3ccccc3)s2)CC1", "O=C(Cc1ccccc1)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)nn2)CC1", "O=C(c1cccc(C2CC2)n1)N1CCN(c2ncccn2)CC1", "C[C@@H]1OCCN(c2ccc(C(=O)NC3CC[NH2+]CC3)cc2)[C@@H]1C", "C[C@H]1CCN(c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1", "CCC[C@H](C)C(=O)N1CCC([NH2+]Cc2ncc(C)s2)CC1", "Cc1nc(NCc2cccc(C3CC3)c2)nc(C)c1Br", "O=C(NCc1ccccc1)Nc1ccccc1", "Cc1nc(NC(=O)[C@H]([NH3+])C2CC2)nnc1-c1ccccc1", "Clc1ccc(C[NH+]2CCN(Cc3ncc(Cl)cn3)CC2)cc1", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1ncncc1C(=O)N1CCC(C[NH+]2CCC(C)CC2)CC1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "SCc1ccc(Cl)cc1", "Cc1nnc(N2CCCC3(CCOCC3)C2)n1Cc1ccc(Cl)cc1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](Cc2ccccc2Cl)CC1", "O=C(NC1CCN(c2nc(Cl)nnc2Cl)CC1)c1ccccc1", "Cc1nc(Cl)cnc1NC(=O)c1ccc(-c2ccccc2)nn1", "c1ccc(-c2nnc(C[NH+]3CCN(c4ccncc4)CC3)s2)cc1", "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1Cl", "Cc1sc2ccccc2c1C(=O)NC[C@H]1CCCC[C@H]1[NH3+]", "c1ccc(CNC2CC(Nc3cccnn3)C2)nc1", "Cc1nc(SCc2ccccc2)n(-c2ccc(Cl)cc2Cl)n1", "CCCCCCCCCCCCCCCCCC(=O)NC1CCC(c2ccccc2)CC1", "Clc1ccccc1", "O=C1N=C(O)c2ccccc21", "Clc1ccccc1Cc1nc2n(n1)CCCC2", "c1ccc(NCc2ccc3ccccc3n2)cc1", "O=C(c1ncc(Cl)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "Cc1cc(Cl)ccc1C(=O)N1CC[NH+](Cc2ccccn2)CC1", "NC(=O)N1CC[NH+](Cc2nnnn2Cc2ccccc2Cl)CC1", "C[C@@H](C(=O)N1CCN(C2CCN(C(O)=NC3CC3)CC2)C1)C(C)(C)C", "O=C(c1ncc(Cl)cn1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(Nc1cncc(Cl)c1)C1CCN(c2ccccc2Cl)CC1", "NC(=O)N1CCN(Cc2ccccc2)CC1", "O=CN1CCN(c2ccccc2Cl)CC1", "O=C(c1ccc(Nc2nc(Cl)nnc2Cl)cc1)N1CCOCC1", "Cc1csc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)n1", "C[NH+]1CCN(c2ccc(C(=O)Nc3nccnc3Cl)cn2)CC1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "Cc1nnc(C[C@@H]2CCCN2C(=O)c2ccc(Cl)cc2)s1", "Cc1cccnc1C[C@@H]1CCCC[NH+]1Cc1nc2ccccc2s1", "Clc1ccc(CNc2cnc(N3CCOCC3)nc2)cc1Cl", "c1cnnc(-c2nnc(-c3ccc(CN4CCSCC4)cc3)o2)c1", "c1ccc(-c2nnc(N3CCN(Cc4ccncn4)CC3)o2)cc1", "Nc1cnccc1-c1ccc(NC(=O)Cc2ccccc2)cc1", "O=C(c1cccnn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ncccc1Cl)C1CCN(c2cncc(Cl)n2)CC1", "Cn1nc(C(=O)NCc2ccc(Cl)nc2)c2cccnc21", "O=C(Nc1ncc(Cl)cc1Cl)N1CCC[C@@H](c2ccccn2)C1", "Cc1nnc(NC(=O)N2CCC(c3nnc(C)s3)CC2)s1", "O=C(c1ccc(Cl)cn1)N1CCCC[C@@H]1Cc1ccc(Cl)cc1", "O=C(c1ccnnc1)N1CCCC[C@H]1Cc1ccc(Cl)cc1Cl", "O=C(N[C@@H]1CCCN1c1nc2ccccc2s1)C1CCOCC1", "Cc1nnccc1C(=O)NC1CCN(c2ccc(Cl)cn2)CC1", "Cc1nc(CN2CCN(C(=O)Cc3ccccc3)CC2)c(C)s1", "Cc1nc(C)nc(SCc2ccc(-c3[c-]cncc3)cc2)n1", "Cn1nc(C(=O)NCc2ccc(Cl)cn2)c2ccccc21", "C", "CC(C)(C)c1nn(-c2ccc([N+](=O)[O-])cn2)nc1-c1ccccc1", "O=C(CC[NH+]1CCN(c2ccccn2)CC1)NC1CCCCC1", "c1cc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)ncn1", "O=C(Nc1ncc(Cl)nc1Cl)[C@H]1CCCN(c2ccccn2)C1", "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ncc(Cl)nc1Cl", "O=C(c1cnn(Cc2ccccc2)n1)N1Cc2nccnc2C1", "O=C(N[C@@H]1CCCN(c2ccccn2)C1)c1ccc(Cl)cc1Cl", "C[C@@]1(NC=O)CCN(c2ccccn2)C1", "CC(C)(C)Cc1ccccc1Cl", "Clc1ccccc1C[C@@H]1CCCCN1", "O=C(Nc1nc(-c2ccccc2)ncc1Cl)c1ccc(Cl)cc1", "Cc1nnc(SCc2ccccc2)c(-c2ccc(F)cc2)n1", "O=C(NC1CCN(c2ccncc2)CC1)c1ccc(Cl)cc1Cl", "O=C(Nc1nc(-c2ccncc2)ns1)c1nc2ccccc2s1", "O=C(c1ncc(Cl)cc1Cl)N1CCC[C@@H](Nc2ccccn2)C1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "O=C(CC1CCN(c2ccccn2)CC1)Nc1nccnc1Cl", "O=C(c1ccc(Cl)cc1Cl)N1CCC(Nc2ccccn2)CC1", "c1ccc(CN2CCNCC2)cc1", "c1ccc(Sc2ccc(-c3nnc(-c4cncnc4)o3)cn2)cc1", "O=CNC1CN(c2ncc(Cl)cn2)C1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "O=C(c1ncccn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ncccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(Nc1nnc2ccccn12)c1ccc(-c2nn[n-]n2)cc1", "Cc1nsc(-c2ccc(NC(=O)c3cnc(C)s3)cc2)n1", "CC(C)(C)c1nnc(CNC(N)=O)o1", "O=C(c1ccccc1Cl)N1CCCCC1", "Cc1csc(C[C@@H]2CCCN2C(=O)c2ccc(Cl)nn2)n1", "O=C(Cc1cccnc1Cl)N1CCCC[C@H]1C[NH+]1CCCCC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(NC1CCOCC1)c1ccc(-c2cc(Cl)ccc2Cl)nn1", "O=C(c1nccc(Cl)n1)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "Cc1nnc(-c2ccc(CN[C@@H]3CC34CCCCC4)cc2)s1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "O=C(NCCc1ccc(Cl)cc1)N1CC[NH+]2CCCCC[C@@H]2C1", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1)c1nnc2n1CCC2", "O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1C[C@H]2CCCC[C@H]2C1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ccccc2Cl)CC1", "CC(C)(C)C(=O)N1CCN(Cc2ccc3ccc(Cl)cc3n2)CC1", "Cc1nccnc1C(=O)N1CCCC[C@@H]1Cc1ccc(Cl)cc1", "Cc1nnc(C[C@H]2CCCN2C(=O)c2ccc(Cl)cc2)s1"], "t_gen": 42.95, "t_surrogate": 0.0, "t_oracle": 42.95, "t_ddpp": 5.144, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2825, "cumulative_ddpp_steps": 5650, "wall_sec": 5282.54, "elapsed_sec": 48.094}
{"epoch": 113, "f_star": 0.9744882583618164, "n_oracle_calls": 14136, "epoch_fa_scores": [-0.46939337253570557, -0.7055484056472778, -0.8102506995201111, -1.5777744054794312, -0.6777894496917725, -1.0230580568313599, -0.7141913771629333, -1.7372933626174927, -0.7445029616355896, -1.4214998483657837, -0.7631829977035522, -0.5801519751548767, -0.8256215453147888, -0.7791632413864136, -0.7274450659751892, -0.3713268041610718, -0.240156888961792, -0.10919354856014252, -0.18612003326416016, -1.2072049379348755, -0.0482463613152504, -0.5946441292762756, -0.8594192266464233, -1.2163645029067993, -0.49869441986083984, -0.3910973072052002, -0.43778547644615173, -0.836227536201477, -0.9071745872497559, -1.003143548965454, -0.9196391701698303, -0.49755460023880005, -0.7523339986801147, -0.7256174087524414, -1.1520202159881592, -1.9175329208374023, -0.6562114953994751, -1.052268385887146, -0.8147989511489868, -1.142145037651062, -0.7020119428634644, -0.5172974467277527, -0.9557315707206726, -0.3526018559932709, -0.7193372249603271, -0.9106426239013672, -0.8874465823173523, -0.938106894493103, -0.6471976041793823, -0.45388299226760864, -0.608254075050354, -1.8898956775665283, -0.14195981621742249, -1.067673921585083, -0.9147722721099854, 0.11166945844888687, -0.2901626527309418, -0.8582730293273926, -0.2883771061897278, -0.9992445111274719, -0.8880670070648193, -0.7222034931182861, -1.6336448192596436, -1.2718366384506226, -0.6484701037406921, -0.7332020401954651, -0.6852261424064636, -0.9704199433326721, -1.5078173875808716, -0.5726394653320312, -1.0412617921829224, -0.7749063968658447, -0.8251376152038574, 0.2916267514228821, -0.7551394701004028, -0.9718090891838074, -0.6816301941871643, -0.6973351836204529, -0.6400073170661926, 0.021307943388819695, 0.22858649492263794, 0.23734302818775177, -0.8730400204658508, -0.6578629016876221, -0.0568535141646862, -0.7008274793624878, -0.6263813972473145, -0.2752978503704071, -1.6957834959030151, -0.08806352317333221, -0.7565726637840271, 0.0982581377029419, -0.04813569039106369, -0.39281415939331055, -0.1546277552843094, -0.29729899764060974, -0.6476088762283325, -0.012044630944728851, -1.5604283809661865, -0.14783525466918945, -1.0208452939987183, -1.788857102394104, 0.1983158141374588, -0.2959480881690979, -0.1878000795841217, -0.5452165603637695, -1.883148193359375, -0.945844829082489, -0.8099802136421204, -0.29592519998550415, -0.7724639773368835, -1.3116050958633423, -1.8773443698883057, -1.0291277170181274, -0.26626577973365784, -0.7261345982551575, -0.7599348425865173, -1.1284763813018799, -1.0737638473510742, -0.12131977081298828, -0.5697392821311951, -0.335540771484375, -0.7012322545051575, -0.596569299697876], "epoch_fa_smiles": ["O=C(Nc1nnc(C2CCCC2)s1)c1ccc(Cl)c(Cl)c1", "c1cnc(N2CCN(Cc3nnc(C4CCCCC4)s3)CC2)nc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2cccnc2)CC1", "CCOc1ccc(CN2CCN(C(C)C)CC2)cc1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)nc1Cl", "CC(C)c1ccc(-n2nnc(C[NH+]3CCC(O)CC3)n2)cc1", "Cc1cc(C(=O)NC2CCN(c3ccccn3)CC2)c(C)nn1", "O=CN[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "FC(F)(F)c1nc2ccccn2c1NCc1ccc(Cl)cc1", "NC(=O)c1ccc(NC(=O)Cc2ccc(O)cc2)nc1", "O=C(N[C@H]1CC[NH+](C2CCCC2)C1)c1ccc(Cl)c(Cl)c1", "Cc1nc(C2CN(C(=O)Nc3ccc(Cl)cc3Cl)C2)n[nH]1", "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1nnc2ccccn12", "C[C@@H]1CN(Cc2nc3ccccc3n2-c2ccc(Cl)cc2)C[C@H](C)O1", "Cc1nc(C2CCN(C(=O)C3CCC(C)CC3)CC2)c2ccccc2n1", "Cn1cc(C(=O)N2CCCC[C@@H]2c2ccc(Cl)cc2Cl)c2ccccc21", "Cc1[nH]c2ccccc2c1C(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1cc(C(=O)Nc2nc3c(s2)CC[C@@H](C)C3)c2ccccc2n1", "O=CN1CCN(c2ccc(Cl)cc2Cl)CC1", "Cn1cc(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)c2ccccc21", "CN1CCN(Cc2nc3ccccc3nc2-c2ccc(C#N)cc2)CC1", "O=C(NC1CCCC1)N1CCN(c2nsc3ccccc23)CC1", "O=CN1CCN(c2ccc(Cl)cc2Cl)CC1", "CC(C)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)c(Cl)c1", "O=C(NC1CCCCC1)N1CCN(c2nc(Cl)ncc2Cl)CC1", "O=C(c1ccc2c(c1)CCC2)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1", "CC(C)c1ccc(C(=O)N2CCN(c3ncncn3)CC2)cc1", "Clc1ccc(CC[NH2+]Cc2nc3c(s2)CCCCCC3)cc1", "CC1(C)CC[NH+](CCNC(=O)c2n[nH]c3c2CCCC3)C1", "Cc1ncsc1S(=O)(=O)N1CCN(C(=O)CC2CCCCC2)CC1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2cnc(Cl)c(Cl)c2)CC1", "CCN1CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1", "O=C(c1nsc2ccccc12)N1CCN(C(=O)C2CC2)CC1", "CC(C)(C)C(=O)Nc1cccc(SCC(F)(F)F)c1", "SCc1ccc(Cl)cc1", "CC(C)[C@H]1CCCCN1C(=O)c1cnc(-c2ccncc2)nn1", "C[NH+]1CC[C@@H](C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)C1", "O=C(Cc1ccc(Cl)cn1)N1CCN(CCCCC(F)(F)F)CC1", "O=C(Cc1ccc(Cl)cn1)NC[C@@H]1CCC(F)(F)C1", "CCc1nc(N2CCN(Cc3cccs3)CC2)c2ccccc2n1", "CC(C)n1nc(C(=O)N2CCN(C)CC(C)(C)C2)c2ccccc21", "N#CCN1CCN(Cc2cn(C3CCC3)c3ccccc23)CC1", "O=C(c1c[nH]c2ccccc12)N1CCCC(c2nc3n(n2)CCCC3)C1", "O=C(Nc1cnc(N2CCOCC2)nc1)c1ccc(Cl)cc1Cl", "C[C@@H]1CCCCN(C(=O)NCCc2ccc(Cl)c(Cl)c2)C1", "Cc1nnc(C[NH+]2CCN(CCc3cccc(Cl)c3)CC2)s1", "C[C@@H]1C[NH+](CCNC(=O)c2ccc(Cl)cc2Cl)C[C@H](C)O1", "C[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ncc(Cl)cc1Cl", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1cc(NCc2ccc(-c3nnnn3C)cc2)nc(C)n1", "FC(F)(F)c1ccccc1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)c2ccccc2n1", "O=CN1CCN(c2ncc(Cl)cc2Cl)CC1", "Cc1nc(C)c(C)c(N2CCN(C=O)CC2)n1", "Cc1sc2ccccc2c1C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1", "Cc1cnc(N2CCN(C(=O)c3ccc4ccccc4n3)CC2)nc1C", "O=C(c1csc2ccccc12)N1CCC(N2CCS(=O)(=O)C2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c2ccccc2n1", "COC(=O)C1(C)CCN(C(=O)c2n[nH]c3ccccc23)CC1", "CCn1cc(C(=O)N2CCN(C(C)=O)CC2)c2ccccc21", "O=C(N[C@@H]1CCN(c2ncccn2)C1)c1nsc2ccccc12", "O=C(Cc1ccc(Cl)cc1)N1CCCCC1", "CC(=O)N1CCC(NC(=O)Cc2ccc(Cl)cc2)CC1", "O=C(NC1CCN(c2ncncc2Cl)CC1)c1ccc(Cl)cc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "CC(C)c1ccc(C(=O)N2CCC[C@H](C(F)(F)F)C2)nn1", "O=C([C@H]1CCCN1C(=O)c1ccc(Cl)cc1)N1CCCCC1", "[NH-]c1ccc(CCCC(=O)NCc2ccc(Cl)cc2)cc1", "O=C(Nc1ncccc1Cl)c1ccc(-c2ccc(Cl)cc2)nn1", "O=C(Nc1ccc(Cl)cc1)c1nsc2ccccc12", "O=C(c1ccns1)N1CC[NH+](Cc2nsc3ccccc23)CC1", "Cc1ccc(CNC(=O)c2c(C)sc3ccccc23)nn1", "O=C(c1csc2ccccc12)N1CCN(c2nc(Cl)nc(Cl)c2Cl)CC1", "O=C(Nc1nnc(C2CCOCC2)s1)c1csc2ccccc12", "O=C(c1csc2ccccc12)N1CCN(C[C@@H]2CCC[NH2+]2)CC1", "Cc1ncc(C(=O)N[C@H]2CCCC[C@H]2c2ccc(Cl)cc2)cn1", "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nsc2ccccc12", "Cc1nc(C)c(C)c(N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)n1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CCN(c2nsc3ccccc23)CC1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CCN(c2nsc3ccccc23)CC1", "O=C(N[C@H]1CCC[NH+]1C1CCCCC1)c1nsc2ccccc12", "O=C(NCc1nsc2ccccc12)c1nc2c(s1)CCC2", "Cn1cc(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)c2ccccc21", "O=C(N[C@@H]1CCC[C@@H](c2nn[n-]n2)C1)c1snc2ccccc12", "CC(C)CN1CCN(c2nc3ccccc3n2CC(O)=NC2CC2)CC1", "Cc1cc2ncc(NC(=O)Cc3nn(C)c4ccccc34)nc2s1", "O=CN1CCC(N2CCCCC2=O)CC1", "CC1CN(C(=O)c2nsc3ccccc23)CCN1c1ccc(Cl)cc1Cl", "Cn1cc(C(=O)NCc2ccc(Cl)nn2)c2ccccc21", "Cc1sc2ccccc2c1C(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1", "Cc1cnc(C(=O)N2CCN(c3c(C)sc4ccccc34)CC2)c(C)n1", "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)nn1", "Cc1ccc(C(=O)N2CCN(c3c(C)sc4ccccc34)CC2)c(C)n1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c2ccccc2n1", "Cc1ccc(C2(O)CCN(C(=O)c3c(C)sc4ccccc34)CC2)cc1", "Cc1ncc(Cl)c(N2CCN(C(=O)c3cn(C)c4ccccc34)CC2)n1", "Cc1nc(C(=O)N2CCCCC2)cs1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)c2ccccc2n1", "Cc1cc(CC(=O)N[C@H]2CC23CCCOCC3)c2ccccc2n1", "CC(C)(C)C(=O)N1CCNCC1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CCC(c2nnc3ccccn23)CC1", "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)nn1", "C[C@@H]1CN(C(=O)c2nnc3ccccn23)CN(c2ccc(Cl)cc2Cl)C1", "Cc1nnc(NC(=O)c2c(C3CC3)nc3ccccn23)s1", "O=CN1CCC(F)(F)CC1", "O=CN1CCN(c2ncc(Cl)nc2Cl)CC1", "O=C(c1nsc2ccccc12)N1CCC(Cn2cncn2)CC1", "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)nn1", "C[C@@H](CS(C)(=O)=O)N1CCN(C(=O)c2snc3ccccc23)CC1", "O=CN1CCC(c2ccc(Cl)cc2Cl)CC1", "CCc1ccc(CCS)cc1", "CC(C)[C@H]([NH3+])C(=O)NCCc1ccc(-c2nn[n-]n2)cc1", "O=C(Cc1ccc(Cl)cc1Cl)N1CCC(c2nnc3ccccn23)CC1", "C[C@@H]1c2ccccc2CCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1", "Cn1cnnc1C[C@H]1CCCCN1C(=O)Cc1ccccc1Cl", "O=C(C[NH+]1CCCCC1)NC1CCN(c2ccccc2Cl)CC1", "O=CN1CCN(c2ncc(Cl)cc2Cl)CC1", "Cc1[nH]c2ccccc2c1C(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(CCC(F)(F)F)N1CCN(C(=O)c2csc3ccccc23)CC1", "O=C(c1csc2ccccc12)N1CCN(c2nc3c(s2)CCCC3)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1n[nH]c2ccccc12", "O=C(NC1CCC(c2nn[n-]n2)CC1)c1nsc2ccccc12"], "t_gen": 41.802, "t_surrogate": 0.0, "t_oracle": 41.802, "t_ddpp": 5.315, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2850, "cumulative_ddpp_steps": 5700, "wall_sec": 5329.657, "elapsed_sec": 47.117}
{"epoch": 114, "f_star": 0.9744882583618164, "n_oracle_calls": 14260, "epoch_fa_scores": [-0.7785816788673401, -0.686698317527771, -0.956284761428833, -0.833909273147583, -0.7158014178276062, -0.4953415095806122, -0.664327085018158, -0.41805633902549744, -0.7692280411720276, -0.7504680752754211, -0.602183997631073, -0.6824109554290771, -1.0963351726531982, -0.7115473747253418, -0.7263593077659607, -1.0773645639419556, 0.12796442210674286, -0.508315920829773, -0.880246102809906, -0.7407158017158508, -0.6893448829650879, -0.7382742762565613, -1.913509488105774, -1.2856816053390503, -0.8162004351615906, -0.3931009769439697, -0.43410131335258484, -0.5140871405601501, -0.5957527756690979, -0.9996321201324463, -0.5971652865409851, -1.6252179145812988, -0.9962819814682007, -0.7009896636009216, -0.889431357383728, -1.7683303356170654, -1.2205034494400024, -0.7469531297683716, -0.7409353852272034, -0.972878634929657, -1.0017037391662598, -0.9780895113945007, -1.7194353342056274, -0.5366742610931396, -0.918266236782074, -0.41824376583099365, -0.7129490971565247, -0.7742293477058411, -0.6653751134872437, -0.7493239641189575, -1.263112187385559, -0.9474559426307678, -0.7611690163612366, -0.477154016494751, -0.8782150745391846, -0.5344883799552917, -0.8068231344223022, -0.6678018569946289, -0.9863373637199402, -0.717882513999939, -0.7822070717811584, -0.7520182132720947, -0.7994115352630615, -0.820797324180603, -0.7391082644462585, -0.7149080634117126, -0.17395229637622833, -0.25748032331466675, -0.477954626083374, -0.09670795500278473, -0.810219407081604, -0.7787615060806274, -0.8646414279937744, -0.5053541660308838, -0.850419282913208, -0.5860181450843811, 0.37665146589279175, -0.2788340747356415, -0.5442181825637817, -0.8999214172363281, -0.6464601755142212, -1.0596606731414795, -0.6310662031173706, -0.2856827974319458, -0.28534135222435, -1.6609456539154053, -0.7365209460258484, -0.14935380220413208, -1.618476152420044, -1.7293882369995117, -0.8224967122077942, -0.8691617846488953, -0.8937575221061707, -0.6815131902694702, -0.5528500080108643, -0.7941704392433167, -0.7592063546180725, -0.8206638097763062, -0.4508807957172394, -0.5776042938232422, -0.8046888113021851, -0.7050623893737793, -1.1214120388031006, -0.9261223077774048, -0.7033348679542542, -0.46429890394210815, -0.747086226940155, -0.642277717590332, -0.5589487552642822, -0.42517635226249695, -0.7832943797111511, -0.4531666040420532, -0.9215794205665588, -1.1691886186599731, -1.6184844970703125, -1.1191076040267944, -0.8511266708374023, -0.8823104500770569, -1.6252185106277466, -0.7621095180511475, -0.5091505646705627, -1.0148766040802002, -1.034912109375, -0.5395039916038513], "epoch_fa_smiles": ["C[C@@H]1C[NH+](CC(=O)N2CCc3ccccc3C2)CCN1c1ccccn1", "Clc1ccc2ncnc(NCc3ccc(C4CC4)cc3)c2c1", "Cc1sc(NC(=O)Cc2ccccc2)nc1-c1nn[n-]n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "O=C(Nc1ccc(-n2nnnn2)nc1)c1cc2ccccc2s1", "O=C(N[C@@H]1CCCN(c2ncccn2)C1)c1ncc(Cl)cc1Cl", "Cc1cc(C(=O)N2CCC(Cc3ccc(Cl)cc3Cl)CC2)no1", "O=C(Nc1ncc(Cl)cc1Cl)c1cnn(C2CCCCCC2)n1", "Cc1cc(Cl)ccc1N1CCN(C(=O)Nc2ncccn2)CC1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "CCN(Cc1ccc(Cl)cc1)c1nc(C)c(C)c(C)n1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nnns2)CC1", "COc1ccc(-c2nsc(NC(=O)CC(C)(C)C)n2)cc1", "Cc1ccc(-c2nc(-c3ccc(SC(C)C)cc3)no2)nn1", "Cc1ccc(C(=O)NC2CCCN(c3ccccc3Cl)C2)nn1", "Cc1nnc(NC(=O)C[NH+]2CCC[C@@H]2c2ccccc2)s1", "Cc1nc2ccccc2nc1C1CCCCN1S(=O)(=O)c1ccc(Cl)cc1Cl", "CCc1ncc2c(n1)C[NH+](Cc1ccc(-c3nn[n-]n3)cc1)CC2", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccns2)CC1", "Cn1cc(C(=O)Nc2nc(-c3cccc(Cl)c3)ns2)cn1", "O=C(Cc1cncc(Cl)n1)Nc1cncc(C(F)(F)F)n1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nn1", "c1ccc2scnc2c1", "c1ccc2sc(-c3nncs3)nc2c1", "CC(C)c1nnc(C[NH+]2CCN(c3ccc(Cl)cn3)CC2)o1", "FC(F)(F)C1CC([NH+]2CCN(c3cccc(-c4nn[n-]n4)n3)CC2)C1", "Cn1cc(CC(=O)Nc2ncc(Cl)cc2Cl)c(C2CC2)n1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CC[NH2+]CC2)nn1", "O=C(Nc1ccc(N2CCCCC2)nn1)c1ccc(Cl)cc1Cl", "O=C(N[C@@H]1CCC[C@H]1C1CCCCC1)N1CC[NH+]2CCC[C@@H]2C1", "CCc1nc(-c2ccc(C(=O)N(C)C)cc2)nc2ccccc12", "CCN1CCN(c2ccc(Cl)cc2)CC1", "C[C@@H](CC(=O)Nc1csc(C2CC2)n1)c1ccc(Cl)cc1", "O=C(Nc1cncc(-c2ccc(Cl)cc2Cl)n1)C1CCOCC1", "O=C(Cc1nncs1)N[C@H]1CCN(c2ccc(Cl)cn2)C1", "NC(=O)Cc1ccc(C(N)=O)cc1", "O=C(Cc1cc2ccccc2o1)NCc1ccc(Cl)cn1", "CC1(C(=O)N[C@H]2CCCN(c3ncc(Cl)nn3)C2)CCCCC1", "CN(C)Cc1cnc(N2CCOCC2)c(N=C(O)c2cccc(Cl)c2)c1", "Cn1cnc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)n1", "Cn1nnnc1CNC(=O)N1CC[C@@H](C2CC2)C1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "Clc1ccc(N2CCNCC2)cc1", "Cc1nc2ccccc2cc1NCCSc1nc2ccccc2s1", "CC(C)Cc1ccc(NC(=O)c2cnc3ccccc3n2)cc1", "Clc1cc(Cl)c(Cl)c(OCCNc2nc3ccccc3s2)c1", "Cc1ccc(C(=O)Nc2ccc(C3CC[NH2+]CC3)c(Cl)c2)nn1", "CC(C)c1ccc(C(=O)Nc2nnc3n2CCCCCC3)cn1", "CC[NH+]1CCN(c2nc(C(F)(F)F)ccc2C(=O)[O-])CC1", "CC(C)(C)OC(=O)N1CCN(c2nccc(Cl)c2Cl)CC1", "O=C(NCCc1ccc(Cl)cc1)Nc1nnns1", "CCCOc1ccc(C(=O)N2CCc3ccc(Cl)cc3C2)cc1", "O=C(NC1CCN(CC(F)(F)F)CC1)c1cnc(Cl)cn1", "Cc1nn(-c2ccccc2Cl)cc1C(=O)Nc1ccc(Cl)nc1", "CC(C)(C)c1nnc(C(=O)NC2Cc3ccccc3C2)s1", "Cc1nnc(CNC(=O)[C@H]2CCc3ccc(Cl)cc3C2)s1", "O=C(NC1CCCCC1)N1CCC[C@H]1c1nc2ccccc2s1", "O=C(Nc1nnc(C2CC[NH2+]CC2)s1)c1ccc2ncsc2c1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2[nH+]1", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "CC(C)n1nnnc1C[NH+]1CC[C@H](C)C[C@H]1c1ccccc1", "CC(C)n1nnnc1-c1ccc(CN2CCS[C@@H](C)C2)cc1", "CC(C)N1CCN(C(=O)c2[c-]ccc(C(F)(F)F)c2)CC1", "Cc1nc(C[NH+]2CCN(c3ccc(C(C)C)cc3)CC2)n[nH]1", "C[C@H]1CC[C@H](C)N(c2ncc(NC(=O)c3ncccn3)cn2)C1", "O=C(NCc1cnc2ccccn12)c1ncnc2cnccc12", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc(C)c1Br", "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "CSc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1C", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nc(C)c1C", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nncs2)CC1", "Cc1nn(C)cc1C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nnon2)CC1", "Cn1cc(CNC2CCSCC2)c(-c2ccc(Cl)cc2Cl)n1", "O=CCN=C(O)c1ccc(N=C(O)c2cccc(Cl)c2)c(Cl)c1", "Cc1cnc(NC(=O)c2nnc(-c3cccc(Cl)c3)s2)s1", "O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCN(C(O)=Nc2cccc(Cl)c2Cl)CC1", "NC(=O)c1ccc2cc(C(=O)N3CCc4cccc(Cl)c4C3)sc2c1", "Cc1nnc(NC(=O)c2ccccc2C(O)=Nc2cccc(Cl)c2)s1", "O=C(NC1CCCCC1)C(=O)N1CCc2cccc(Cl)c2C1", "Cc1nc(-c2cccc(NC(=O)c3nsc(C)n3)c2)n[nH]1", "CCc1nnc(C(=O)NCc2cccc(Cl)c2)s1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "Nc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12", "Cc1nc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "Clc1ccc(-c2nn[n-]n2)cc1", "Clc1ccc(CC[NH2+]Cc2cnc3ccccc3n2)cc1Cl", "O=C(Cc1n[nH]c(-c2ccc(Cl)c(Cl)c2)n1)N1CCc2ccccc2C1", "CCN1CCN(c2ccc(Cl)cc2)CC1", "CCCc1nc2ccccc2s1", "C[C@H](C(=O)N[C@@H]1CCC[C@@H](c2ccccc2)C1)c1nnnn1C", "O=C(CC1CCCC1)Nc1nnc(-c2cccc(Cl)c2)s1", "CC(C)[NH+]1CCN(Cc2nc(-c3cccc(Cl)c3)no2)CC1", "Cc1cc(C(=O)Nc2nsc(-c3cccc(Cl)c3)n2)n[nH]1", "CSc1cnc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nncs2)CC1", "Cc1nnccc1NC(=O)N1CCN(c2cccc(Cl)c2)CC1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)nn1", "CC(C)(CC(=O)N1CCC(c2nn[n-]n2)CC1)c1nc2ccccc2[nH]1", "CC(C)(C)c1nnc(C(=O)Nc2nc3ccccc3s2)s1", "Cc1ncc(-c2nc(-c3ccc(OC(C)C)cc3)no2)nn1", "CC(C)n1nnnc1CN1CCN(c2ccc(Cl)cc2)CC1", "C[C@@H]1CC[NH+](Cc2nnc(-c3ccc(C(=O)[O-])cc3)o2)C1", "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "O=C(Nc1ccc(N2CCCC2)nn1)c1cc2ncccc2s1", "Cc1nnc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1", "Clc1ccc([C@H]2C[C@H]2[NH2+]Cc2ccc(Cl)c(Cl)c2)cc1", "CC(C)(C)Nc1nc(Cl)ccc1C(=O)NCc1nncs1", "CC(C)c1ncc(C(=O)Nc2nc3c(s2)CCCC3)cn1", "O=C(NCc1c(Cl)cc(Cl)cc1Cl)N1CC(F)(F)C1", "Cc1ccc(C(=O)NCCCc2ccc(Cl)c(Cl)c2)nn1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)nc2)s1", "O=C(Nc1noc2ccccc12)c1ccc(-n2cncn2)nc1", "C[C@@H]1CCC[C@@H]([NH+]2CC[C@@](C)(NC(=O)c3cncs3)C2)C1", "CCN1CCN(c2ccc(Cl)cc2)CC1", "CCc1c(Cl)cc(Cl)cc1Cl", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ncc(Cl)cn1", "[NH3+]C[C@@H]1CCCN(C(=O)[C@@H]2CCCN(c3ccc(Cl)cc3)C2)C1", "CCN1CCN(c2ccc(Cl)cc2)CC1", "Cc1nc(SCCOc2ccc(Cl)cc2)nc(C)c1C", "Cc1nc(NC(=O)c2cccnc2N=C(O)c2cccc(Cl)c2)n[nH]1", "O=S(=O)(NCc1nnc(C2CC2)s1)c1cccc(Cl)c1", "CC1(C)CN(C(=O)NCc2cnc3ccccn23)CCS1", "O=C(Nc1ncc(N2CCOCC2)nn1)c1ccc(Cl)cc1Cl"], "t_gen": 41.889, "t_surrogate": 0.0, "t_oracle": 41.889, "t_ddpp": 5.81, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2875, "cumulative_ddpp_steps": 5750, "wall_sec": 5377.357, "elapsed_sec": 47.699}
{"epoch": 115, "f_star": 0.9744882583618164, "n_oracle_calls": 14384, "epoch_fa_scores": [-1.1727238893508911, -0.34102684259414673, -0.7783745527267456, -1.0306156873703003, -1.0451784133911133, -1.12665855884552, -0.8335497975349426, -1.1121625900268555, -0.7807841300964355, -0.7163180112838745, -0.6041439771652222, -0.4023210108280182, -0.9960140585899353, -0.7862390875816345, -0.7841758728027344, -0.5599834322929382, -0.7267892360687256, -0.8267143368721008, -0.9663746953010559, -0.5290699005126953, -0.7247999310493469, -0.6744248867034912, -0.7171226143836975, -0.717983603477478, -0.701915979385376, -1.6961649656295776, -0.8484864830970764, -0.6348985433578491, -0.7970641255378723, -0.724409818649292, -0.5379821062088013, -0.6545231342315674, -1.2204502820968628, -0.8456441760063171, -0.7274068593978882, -1.2029060125350952, -0.94651859998703, -1.0812633037567139, -1.1224639415740967, -0.6489554047584534, -0.5449680685997009, -0.8027034401893616, -0.8400781750679016, -1.4567334651947021, -0.5640109777450562, -0.9385829567909241, -0.5403731465339661, -0.815159022808075, -0.5441746115684509, -0.6118672490119934, -0.5863029956817627, -0.5539515018463135, -0.7134332656860352, -0.48001202940940857, -0.6698453426361084, -0.8017529845237732, -0.717462956905365, -0.80869060754776, -0.6039769053459167, -0.8353914022445679, -0.4934881925582886, -0.8067188858985901, -0.6570242643356323, -0.6632370948791504, -0.9147931337356567, -0.6604419350624084, -0.4408358931541443, -0.7561739683151245, -0.6100825071334839, -0.7684326171875, -0.576953649520874, -0.6109939217567444, -1.5557423830032349, -0.784141480922699, -0.8404461741447449, -0.8961503505706787, -0.6209467053413391, -0.586949348449707, -0.6395912170410156, -0.9976100921630859, -0.8918212652206421, -0.9420231580734253, -0.7865538597106934, -0.4648333191871643, -0.5952139496803284, -1.1623817682266235, -0.5089089870452881, -0.622130274772644, -0.4149789810180664, -0.32241132855415344, -0.5630173087120056, -1.2294806241989136, -1.0746606588363647, -0.6809111833572388, -0.3671707212924957, -0.7180464267730713, -0.6964731812477112, -0.6840895414352417, -0.950972855091095, -1.0604435205459595, -0.6943988800048828, -0.7533779144287109, -0.7483924031257629, -0.6022732853889465, -0.5043149590492249, -0.9240235090255737, -0.2649921774864197, -1.4816653728485107, -0.4414251744747162, -1.0548595190048218, -1.385133147239685, -0.4550843834877014, -0.46677884459495544, -0.31379881501197815, -0.5487210154533386, -0.2504223883152008, -0.890676736831665, -0.5959668159484863, -0.6407954096794128, -0.6528052687644958, -0.6289815902709961, -0.5419186949729919, -0.5614314079284668, -0.4591425955295563], "epoch_fa_smiles": ["C[NH+]1CCN(c2cccc(-c3nn[n-]n3)c2)CC1", "CC(C)[C@@H](C)C(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccn2)CC1", "Clc1nc(Cl)nc(NCc2ccccn2)n1", "CCN1CCN(C(=O)c2cccc(-c3ccc(Cl)cc3)c2)CC1", "COc1cncc(NC(=O)Nc2nnc(Cl)s2)c1", "O=C([C@@H]1CCCC[C@H]1F)N1CCC[C@@H](Cc2ccc(Cl)cc2)C1", "Cc1ccc(NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1", "O=C(NCCc1c[nH]c2ccccc12)c1nnc2n1CCCC2", "CNc1ccc(C(=O)N2CCC(c3cccc(C)n3)CC2)nn1", "O=C(Nc1nccnc1Cl)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "Clc1ccc(N2CC[C@@H]([NH2+]Cc3ncc(Cl)cc3Cl)C2)nc1", "Cc1ccc(C(=O)Nc2ccc(N3CCCCCC3)cn2)nn1", "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1ccc(-c2nnn[n-]2)cc1", "COc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1Cl", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Clc1ccc2ccc(NCc3nnc(C4CCC4)o3)nc2c1", "Cc1cnc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cn1", "c1ccc(-c2ccc(N3CC[NH+](Cc4nn[n-]n4)CC3)nc2)nc1", "Cc1nnc(CN2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)s1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)cn3)C2)s1", "CSc1ncncc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(N[C@@H]1CCCN(c2ccccn2)C1)c1ccc(Cl)cc1Cl", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "Cc1nnc(-c2ccc(C(=O)N[C@@H]3CC[C@H](C)C3)cn2)s1", "CC(=O)Nc1cc(Cl)ccc1Cl", "CCCCC(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)nn2)C1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(Cl)cc1", "C[NH+]1CC[C@@H](C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)C1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](Cc2ccccc2Cl)CC1", "O=C(Nc1ncc(Cl)cc1Cl)c1nccnc1-c1ccccc1", "O=C(Nc1ccc(Cl)cc1)C1CCN(c2nccnc2Cl)CC1", "c1cnc(N2CC[NH+](CC3(c4ccncn4)CCCC3)CC2)nc1", "Cc1nnc(NC(=O)C2(c3cccc(Cl)c3)CCCC2)s1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](CCn2cnnn2)CC1", "O=C(NCc1ccc(Cl)cn1)N1CCC[C@]2(CC[NH2+]C2)C1", "Cc1nnn(-c2ccc(NC(=O)c3cnn(C)c3)cc2)n1", "CC(C)(C)C[NH+]1CCC[C@@H](NC(=O)c2cncc(Cl)c2)C1", "O=C(Nc1ccc(-c2ncccn2)cc1)[C@@H]1CC12CC[NH2+]CC2", "Cc1nc(C)nc(SCc2cccc(N3CCSCC3)c2)n1", "Cc1nc(N2CCCCC2)ncc1C(=O)Nc1cccc(Cl)n1", "Cc1ncc(NC(=O)[C@@H]2CCCC[C@@H]2[NH3+])nc1-c1ccccc1", "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCNC2=O)nn1", "NC(=O)c1nnnn1C1CCCCC1", "Clc1ccc(CN2CCN(c3nnc(C4CC4)s3)CC2)nc1", "O=C(c1ccnc2c1CCCCC2)N1CC[NH+](CC2CC2)CC1", "Cc1nnc(NC(=O)c2scnc2-c2ccc(Cl)cc2)s1", "O=C(N[C@@H]1CCC[C@@H]1c1ccccn1)c1nc2ccccc2s1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1ccccc1Cl", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(N2CCOCC2)nn1)c1ncc(Cl)cc1Cl", "Cc1nnc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "CC(C)(C)c1ccc(C(=O)Nc2ncc(Cl)cc2Cl)cn1", "O=C(c1nccnc1Br)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cn1nc(C(=O)NCc2ccc(Cl)nc2)c2ccccc21", "O=C(Cc1cnc(Cl)nc1Cl)NC1(c2ccccn2)CC1", "O=C(Nc1ccnc(N2CCOCC2)c1)c1ccc(Cl)c(Cl)c1", "O=C(NC1CCN(c2cccc(Cl)n2)CC1)c1cccnc1Cl", "C[C@@H]1CCN(C(=O)NCc2nnc3ccccn23)C[C@H]1C", "Cc1ncccc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)n1C", "O=C(N[C@@H]1CCCN(c2nccs2)C1)c1nnc2ccccn12", "Cc1nnc(-c2cccc(NC(=O)c3nnn(C)n3)c2)s1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "C[C@@H]1CN(C(=O)c2nnc(Cc3ccccc3)s2)C[C@H]1[NH3+]", "Cc1ccc(C(=O)N2CC[NH+](Cc3ncccc3Cl)CC2)nn1", "Cc1nsc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccc(Cl)cc1)c1ccc(-c2cc(Cl)cnn2)cc1", "O=C(Nc1cccc(-c2ncc(Cl)cc2Cl)c1)C1CC[NH2+]CC1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)nn1", "O=C(Nc1ncc(Cl)cc1C(=O)[O-])c1ccc(Cl)nn1", "O=C(Nc1nc2ncccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(N[C@@H]1CCC[NH+](CC2CC2)C1)c1cncs1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)nn1", "Cn1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cn1", "Cc1nnc(-c2cccc(NC(=O)c3nnn(C)n3)c2)o1", "Cc1cnc(N2CCN(C(=O)Nc3nnc(C)s3)CC2)s1", "O=C(Nc1nnc(-c2ccccc2)s1)c1nnn2c1CCCC2", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1ncccc1Cl", "CC[C@H](C)C(=O)N1CCN(C(=O)c2ccc(SC)cc2)CC1", "O=C([O-])[C@@H]1CCCN(C(=O)c2nc(-c3ccccc3)ns2)C1", "CC(C)[NH+]1CCN(C(=O)c2cccc(-c3nccn3C)c2)CC1", "O=C(Nc1nncn1-c1ccc(Cl)cc1)c1ccc(Cl)[nH]1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(CCc1ncc2ccc(Cl)cn12)NCc1ncccc1Cl", "CC(C)(C)C(=O)NC1C[NH+](Cc2ccc(Cl)cn2)C1", "CC(C)(C)NC(=O)C1CCN(c2ncc(Cl)nc2Cl)CC1", "Cc1nnc(NC(=O)c2nnnn2-c2cccc(Cl)c2)s1", "Clc1ccc(CNc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cn1nnnc1-c1cccc(NC(=O)c2ncc(Cl)cc2Cl)c1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "C[C@H]1CN(C(=O)CNc2ccccc2)CCN1c1ccccn1", "CCOC1CC(CNc2ncc(Cl)c(Cl)n2)C1", "C[C@H]1C[C@H]1C(=O)N1CCC(Cc2ccc(Cl)c(Cl)c2)CC1", "Cn1c(SCC2CCCCC2)nnc1-c1ccc(Cl)c(Cl)c1", "Clc1ccc(C[NH+]2CCC(Nc3ncc(Cl)nn3)CC2)cc1", "Cc1nnc(NC(=O)c2cnn(-c3cccc(Cl)c3)n2)s1", "O=C(Nc1ccc(N2CCOCC2)nn1)c1ccc(Cl)cc1Cl", "Cc1nc(N)ccc1C(=O)N1CC[NH+](CC2CCCCC2)CC1", "CC(C)C(=O)N1CCC(N2CC[NH+](CC3CC3)CC2)CC1", "O=C(NCc1cnc2c(n1)CCCC2)c1ccc(Cl)cn1", "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ncnc2scnc12", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1", "O=C(Nc1ccc(-c2ccccc2Cl)nn1)c1ccc(Cl)nc1", "O=C(Nc1ccc(Cl)nn1)C1CCN(c2ncccc2Cl)CC1", "Cc1cc(C(=O)Nc2ncn(-c3ccc(Cl)cc3)n2)no1", "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)nc1)N1CCNCC1", "CC(C)(C)NC(=O)N1CCN(c2nc(Cl)ncc2Cl)CC1", "CCc1ncc(C(=O)N2CC[NH+](C)C[C@@H]2C)s1", "Cc1nnc(N2CCC[C@H](NC=O)C2)s1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ncc(Cl)s1", "Cc1ccc(-c2nnc(NC(=O)c3ncccc3Cl)s2)c(C)c1", "Cn1nnnc1-c1ccc(NC(=O)c2ncc(Cl)cc2Cl)cc1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1nnc(-c2ccccc2Cl)s1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(N2CCC3(CC3)C2)nc1)c1nnns1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(n2)CCC3)CC1", "O=C(c1ncc(Cl)cc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "CC1CCN(c2nccc(C(=O)Nc3ncccc3Cl)n2)CC1", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1cnccc1Cl", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(-c2ccccn2)nc1", "O=C(Nc1ncc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1"], "t_gen": 41.743, "t_surrogate": 0.0, "t_oracle": 41.743, "t_ddpp": 5.007, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2900, "cumulative_ddpp_steps": 5800, "wall_sec": 5424.108, "elapsed_sec": 46.75}
{"epoch": 116, "f_star": 0.9744882583618164, "n_oracle_calls": 14508, "epoch_fa_scores": [-0.8118056058883667, -0.5371066927909851, -1.315542459487915, -0.8532949686050415, -0.8062073588371277, -0.5363913178443909, -0.6545253992080688, -0.8384323716163635, -0.3278055191040039, -0.6593687534332275, -1.0232594013214111, -0.9137799739837646, -0.8398294448852539, -0.7433860301971436, -1.9349899291992188, -0.8458133935928345, -1.631045937538147, -0.9313550591468811, -1.2828409671783447, -0.8317679166793823, -0.5510494112968445, -0.9681026339530945, -0.6296160817146301, -0.9384812116622925, -0.9016834497451782, -0.5614873170852661, -0.8180791139602661, -0.6468375325202942, -1.1745591163635254, -0.7102113962173462, -0.4952556788921356, -1.7428526878356934, -1.1721092462539673, -0.898711085319519, -0.8760462403297424, -0.5124925971031189, -0.9128161668777466, -0.4540998041629791, -0.43472427129745483, -0.6816744208335876, -1.1523469686508179, -0.928861141204834, -0.8319786787033081, -1.2248315811157227, -0.6651725769042969, -0.5581676959991455, -0.8915256857872009, -0.6239879727363586, -0.871070146560669, -0.6437170505523682, -1.8722690343856812, -0.6012937426567078, -0.7673008441925049, -0.8816231489181519, -0.9239878058433533, -0.842387318611145, -1.611646294593811, -1.3464975357055664, -0.7533958554267883, -0.7738744020462036, -5.0, -0.5255852937698364, -0.9014281630516052, -0.5862265825271606, -0.9641125798225403, -0.7509874105453491, -0.8690087199211121, -1.144864797592163, -0.6951388716697693, -1.0922952890396118, -1.7797038555145264, -0.7125706076622009, -0.7322666645050049, -0.8328267335891724, -0.9401744604110718, -0.7863438129425049, -1.3065332174301147, -0.5757955312728882, -0.7481188774108887, -1.0922743082046509, -0.6030496954917908, -0.7301645874977112, -1.3138989210128784, -1.1802690029144287, -0.979792594909668, -0.7709278464317322, -0.5633732676506042, -0.5451284050941467, -0.6726745367050171, -0.6351913213729858, -0.5844056606292725, -0.7167031168937683, -0.9536415934562683, -0.7169260382652283, -0.7862566709518433, -0.7662962079048157, -0.7419995069503784, -0.32785549759864807, -1.0894874334335327, -0.7270843982696533, -0.6843160390853882, -2.043942451477051, -0.6449015736579895, -0.8658638000488281, -0.9781572818756104, -1.030273675918579, -1.0500108003616333, -1.290069580078125, -0.741299569606781, -0.9851465225219727, -0.7287539839744568, -0.8165557980537415, -0.804860532283783, 0.1931871771812439, -0.28482115268707275, -0.9307053685188293, -0.6913005709648132, -0.5201256275177002, -0.693986713886261, -0.768617570400238, -0.921274721622467, -1.955334186553955, -0.7753815650939941, -0.7959200739860535], "epoch_fa_smiles": ["CCCN=C(O)CNc1nnc(-c2ccc(Cl)cc2)n1CCC", "Clc1cccc(-c2nnc(-c3ccc(-c4nc5ccccc5o4)cc3)o2)c1", "O=C(Cc1ccc(Cl)cc1)NCCCc1ccc(Cl)cc1", "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "CC(O)c1nnc(NC2CCCCC2)n1-c1ccc(Cl)cc1", "Cc1nc(-c2ccc(Cl)cc2)c(CNc2ccccc2Cl)s1", "CCCCn1c(-c2ccc(CC)cc2)nnc1N1CCSC(C)C1", "C[C@@H]1CCCN(C(=O)Nc2ccc(-c3ccncn3)cc2)[C@@H]1C", "C[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)c1nnc2n1CCCC2", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)cn1", "C[C@H]1CCCN(C(=O)CSc2ncc(-c3ccccc3)cn2)C1", "CN1CC[C@@H](NC(=O)c2cnnn2-c2ccc(Cl)cc2)C1", "O=C(c1cc[nH]n1)N1CC[NH+](Cc2nc3ccccc3s2)CC1", "NC(=O)[C@H]1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)C1", "O=C1CCC[C@@H](CS)C1", "O=C(C1CCC1)N1CCN(c2ccc(-c3nn[n-]n3)cc2)CC1", "O=C(c1ccccc1)N1Cc2ccccc2C1", "c1cnc(-c2ccc(-c3noc(CN4CCSCC4)n3)cc2)cn1", "O=C(c1ccc(C[NH+]2CC(F)(F)C2)cc1)N1CCCCC1", "O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCC[C@H]1C1CCCC1", "O=C(Nc1ncc(Cl)cc1Cl)C1CCN(c2ccccn2)CC1", "c1ccc(CN2CCN(c3nnc(-c4cccnc4)s3)CC2)cc1", "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(Cl)nc3)C2)s1", "c1ccc(-c2nnc(N3CCN(Cc4ccccn4)CC3)s2)cc1", "O=C(NC1CN(c2ccccn2)C1)c1ccc(Cl)c(Cl)c1", "Cc1nc(NCc2ccc(Cl)cc2)sc1-c1ccccc1Cl", "CC(C)c1ccc(N2CCN(C(=O)c3ncnn3C)CC2)cc1", "O=C(Nc1ccccc1Cl)N1CCN(c2ncc(Cl)cn2)CC1", "O=C(Nc1cccc(N2CCNC2=O)c1)c1ccc(Cl)cc1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1ncc(-c2ccc(NC(=O)c3nccnc3Cl)cc2)nn1", "CN1CCC[C@H](c2ncccn2)C1", "O=C(CN1CCCCC1)N1CCC(Cc2cccc(Cl)c2)CC1", "c1ccc(C2CC[NH+](Cc3cccc(-c4nn[n-]n4)n3)CC2)cc1", "c1ccc(-c2cnc(N3CC[NH+](Cc4nn[n-]n4)CC3)nc2)cc1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2Cl)C1)c1ncccc1Cl", "C[C@H]1C[C@@H](c2ccccc2)CN(c2nnc(CC3CC3)s2)C1", "Cc1c(C(=O)Nc2ccncc2)nnn1-c1ccc(Cl)cc1Cl", "OC(Cn1c(S)nnc1-c1ccccc1Cl)=NCCc1ccc(Cl)cc1", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)nn3)CC2)cc1", "C[C@@]1(Nc2ccccc2)CCN(C(=O)c2cnc(Cl)s2)C1", "CC(C)[C@H](C)NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "Clc1ccc(CNCC2CCCC2C2CCCCC2)cc1Cl", "c1cc(-c2nn[n-]n2)ncc1CNCC1CCCC1", "Cc1nnc(N2CCC[C@H](NC(=O)c3ncn(C)n3)C2)s1", "CSc1ccnc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)n1", "Cc1ccnc(C(=O)Nc2ccc(N3CCSC3=O)cc2)n1", "O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(c2ncccc2Cl)C1", "O=C(Nc1ccc(-c2nncs2)cc1)N1CC[NH+]2CCC[C@H]2C1", "CCSc1nnc(-c2ccc(Cl)cc2)n1-c1cccc(Cl)c1", "CC(C)N1CC[NH+](C)CC1", "CC(C)Sc1nnc(-c2ccc(Cl)cc2)n1C1CC[NH2+]CC1", "Clc1ccc(-c2nnc(C3CC3)n2Cc2cccnc2)cc1", "O=C(c1ccc(-c2nn[n-]n2)cc1)N1CC[C@@H]([NH+]2CCCC2)C1", "NC(=O)N[C@@H]1CCCCN1C(=O)c1ncnc2ccccc12", "O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(c2ncccc2Cl)C1", "COC(=O)NCC1(c2ccc(C)cc2)CCSC1", "CC1(C)CC[NH+](Cc2ccc(C(=O)N3CCCCC3)cc2)CC1", "O=S(=O)(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc(Cl)c(Cl)c1", "C[C@@H](C(=O)Nc1ccc(-c2nnnn2C)cc1)[NH+]1CCSCC1", "O=C(N[C@@H]1CCN(c2ccncc2)C1=O)[C@@H]1C[C@H]2CC[C@H]1C2", "Cc1c(C(=O)Nc2ccc(Cl)cc2Cl)nnn1-c1ccncc1", "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1", "CCCC[NH+]1CCN(c2nnc(-c3ccc(Cl)cc3)n2CC)CC1", "c1ccc(-c2nnc(Nc3ccc(N4CCOCC4)nc3)s2)cc1", "Cc1cc(NC(=O)c2nn[n-]n2)n(-c2cccc(Cl)c2)n1", "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1ccc(-c2nc[nH]n2)cc1", "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccn1", "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)nc1Cl", "c1ccc(N2CCN([CH-]c3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "NC(=O)Nc1ccc(Cl)nc1", "CC1CCN(c2ccc(NC(=O)c3nccnc3Cl)cc2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(C2CCCCC2)cc1", "Cc1ccc(C(=O)N2CC[NH+](C[C@@H]3CCCC[C@@H]3C)CC2)nn1", "CN(C)c1ccc(C(=O)N2CCN(c3ncncn3)CC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nnc2ccccn12", "O=C(N[C@@H]1CC12CCCCC2)c1cccc(N2CCCCC2)c1", "C[C@@H]1CCCCn2c(CSc3ccc(N4CCCC4)cc3)nnc21", "CC(C)c1nnc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)cn2)CC1", "O=C(Nc1nc2ccc(-c3ccccc3)cc2s1)c1nnsn1", "O=C(c1cccc(Cc2nn[n-]n2)c1)N1CCc2scnc2C1", "C[C@@H]1CCCC[NH+]1CCNC(=O)CCCCc1ccc(Cl)cc1", "CC(C)(C)[C@H](NC(=O)[C@@H]1CCCC[NH2+]1)c1ccc(Cl)cc1", "O=C1OCCN1Cc1ccc(C(O)=NCCc2ccc(Cl)cc2)cn1", "O=C(CC1CC1)Nc1nc(Cl)ccc1-c1ccc(Cl)cc1", "Cc1sc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)nc1Cl", "Cn1ncnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1", "O=C1C(NCc2ncncc2Cl)CN1c1ccc(Cl)cc1", "O=C(Nc1cnc2nsnc2c1)c1ccc(-c2nc[nH]n2)cc1", "C[C@H]1CN(C(=O)Cc2ccc(Cl)cn2)CCN1c1ccc(Cl)cc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "c1ccc(-c2nnc(CN3CCN(c4ncccn4)CC3)o2)nc1", "Cc1nc(-c2cccc(NS(=O)(=O)c3ccc(Cl)nn3)c2)n[nH]1", "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)n2)cc1", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)o2)cc1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "CCCCC(=O)Nc1ccc(-c2nnc([C@@H]3CC[NH2+]C3)s2)cc1", "O=C(Cc1nnc(Cl)s1)Nc1cccc(-c2nn[n-]n2)c1", "O=C(NCc1ccccc1)c1cc2ccc(Cl)c(Cl)c2s1", "Clc1ccccc1", "Cc1nnc(CC(=O)N2C[C@@H]3CN(c4ccccc4)C[C@]3(C)C2)s1", "C[C@H]1C[C@@H](C(=O)Nc2nnc(-c3ccccc3)s2)C12CC2", "CC(C)Oc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "OC(=NC1CC1)N1CCCN(c2cccc(Oc3ccccc3)n2)CC1", "O=C(NC1CC(F)(F)C1)c1cccc(N2CCCCC2)c1", "FC(F)(F)c1nnc(Sc2ccc(-c3cnnnn3)cc2)o1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2[nH+]1", "Nc1ncnnc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "CC(C)Nc1ccc(-c2nnc(-c3ccc(Cl)cn3)o2)cc1", "Clc1ccc(-c2ccc(Cl)cc2NCCc2nccs2)cc1", "Clc1ccc(CO[C@@H]2CCc3c(Cl)c(Cl)cc(Cl)c3C2)cc1Cl", "Cc1ccc(-c2nnc(S)n2-c2cc(Cl)ccc2-c2ccccc2)s1", "Clc1ccc(-c2ccccc2)c(-c2noc(CC3CC3)n2)c1", "OC(=NCCc1ccc(Cl)cc1)c1ccc(Nc2ccc(Cl)cn2)nc1", "Cn1nnnc1-c1ccc(CCN=C(O)CCc2nc3ccccc3[nH]2)cc1", "CC(C)Nc1cc(Cl)ccc1-c1ccc(-c2nn[n-]n2)cc1", "Cc1ccc(-c2ccc(Cl)cc2)c(NCCc2nn[n-]n2)n1", "CC(C)(C)c1nnc(C[NH+]2CCN(c3ccccc3)CC2)s1", "Cc1ccc(Cl)cc1", "CC(C)C(=O)N1CCN(C(=O)c2ccc(CCl)cc2)C(C)C1", "CC(C)c1nc(-c2ccc(-c3nnc(C(C)C)o3)cc2)no1"], "t_gen": 47.821, "t_surrogate": 0.0, "t_oracle": 47.821, "t_ddpp": 4.653, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2925, "cumulative_ddpp_steps": 5850, "wall_sec": 5476.583, "elapsed_sec": 52.474}
{"epoch": 117, "f_star": 0.9744882583618164, "n_oracle_calls": 14632, "epoch_fa_scores": [-0.8724510073661804, -5.0, -1.6220792531967163, -0.9622331857681274, -1.6193734407424927, -0.638062596321106, -0.5390605330467224, -0.19767817854881287, -0.6420959234237671, -0.2266516089439392, -0.6536848545074463, -0.5545934438705444, -0.10665859282016754, -0.45770353078842163, -0.2577466368675232, -0.43270623683929443, -0.41116276383399963, -1.7792901992797852, -0.3775619566440582, -0.8129669427871704, -1.774435043334961, -0.6505235433578491, -0.7956956028938293, -1.054099678993225, -0.7520056962966919, -1.153029203414917, -0.6091539263725281, -0.7670522928237915, -0.4788854122161865, -1.3542237281799316, -1.125916600227356, -0.7742165327072144, -0.335112601518631, -0.7489496469497681, -0.7796492576599121, -0.4535489082336426, -0.8914637565612793, -0.8037084937095642, -1.6570101976394653, -0.8972499370574951, -1.0985687971115112, -1.1672732830047607, -0.19718320667743683, -0.4834587872028351, -0.013648821040987968, -0.7777570486068726, -0.5822656750679016, -0.44653603434562683, -0.7984629273414612, -0.7336100339889526, -0.5879318714141846, -0.54816073179245, -0.41205838322639465, -0.7736939787864685, -0.16445615887641907, -0.37730658054351807, -0.45968347787857056, -0.4667958915233612, -0.34286096692085266, -0.44818738102912903, -0.3259333372116089, -0.20574207603931427, -0.3271292746067047, -0.4377117455005646, -0.07252852618694305, 0.03401023894548416, -0.4668545126914978, -0.33226555585861206, -0.29838842153549194, -0.31800511479377747, -0.37936121225357056, -0.126460000872612, -0.3659084141254425, -1.0750919580459595, -1.7736687660217285, -0.791946530342102, -0.6553941965103149, -0.4691418409347534, -0.48364874720573425, -0.27548736333847046, -0.5795205235481262, -0.612235963344574, -0.6384873986244202, -0.5676344037055969, -0.15711158514022827, -1.067654013633728, -0.4633898437023163, -0.24880453944206238, 0.19938072562217712, -0.48288920521736145, -0.16784346103668213, -0.27852287888526917, -0.30231988430023193, -0.6105591058731079, -1.443070888519287, -0.6965031623840332, 0.0616648904979229, -0.6842340230941772, -0.6762071847915649, -0.483111709356308, -0.5888755917549133, -1.5022791624069214, -1.2126938104629517, -0.23494435846805573, -0.2875913977622986, -0.7552952170372009, -0.1381872147321701, -0.34012123942375183, -0.32511383295059204, -0.0735662579536438, -0.19796226918697357, -0.14329077303409576, -0.5534427165985107, 0.06441126763820648, -0.24835528433322906, -0.2317909449338913, -0.2659183144569397, -0.14134594798088074, -0.3010900914669037, -0.3120056986808777, -0.31513646245002747, -0.2716687321662903, -0.46315041184425354, -0.23884709179401398], "epoch_fa_smiles": ["CCCc1nc(-c2ccc(C(=O)N3CCS[C@H](C)C3)cc2)no1", "CCc1nnc(CNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)s1", "CC(C)COc1ccc(SCc2ccccc2)cc1", "CC(=O)Nc1ccc(-c2nnc(-c3nc(C)cs3)o2)cc1", "CC(=O)N1CCC(CSCc2ccccc2)CC1", "CN(C)c1ccc(Cl)cc1Nc1nnn(-c2ccccn2)n1", "Cc1nnc(SCc2cc(Cl)ccc2Cl)n1-c1ccccc1", "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1", "Cc1csc(N2CCC(NC(=O)c3nnc(C)s3)CC2)n1", "O=C(Cc1cc(Cl)ccc1Cl)N1CCCC(c2nnc3ccccn23)C1", "Cc1cnc(CN2CC[NH+](Cc3cc(Cl)ccc3Cl)CC2)s1", "O=C(NCCCc1cc(Cl)ccc1Cl)c1nnc2n1CCCC2", "O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "Cc1cc(Cl)c(Cl)cc1NC(=O)Nc1cc(Cl)ccc1Cl", "CC(C)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2Cl)cn1", "O=C(C1CC1)N1CC[NH+](Cc2cc(Cl)c(Cl)cc2Cl)CC1", "Cn1nnnc1-c1ccc(NC(=O)c2ncc(Cl)cc2Cl)cc1", "Sc1ccc(Cc2ccccc2)cc1", "COc1cc(Cl)c(Cl)cc1NC(=O)c1cc(Cl)ccc1Cl", "O=C(Nc1cc(Cl)ccc1Cl)[C@H](c1ccccn1)C1CC1", "c1ccc(CNCc2nn[n-]n2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1nc2cnccc2s1", "CC(C)C(Cc1cc(Cl)ccc1Cl)NC(=O)c1nccs1", "O=C(NCc1nn[n-]n1)Nc1cc(Cl)ccc1Cl", "O=C(c1ccc(Cc2nnc3n2CCC3)cc1)N1CCSCC1", "O=C(Cc1cccnc1Cl)Nc1ccc(N2CCOCC2)cc1", "Clc1ccc(-c2noc(CNc3cc(Cl)ccc3Cl)n2)cc1", "O=C(Nc1cc(Cl)ccc1Cl)c1ccc(C2CC[NH2+]CC2)cc1", "CCc1cc(C)c(NC(=O)c2cc(Cl)ccc2Cl)c(C)n1", "COc1ccc(Cl)cc1NC(=O)[C@@H]1CCS(=O)(=O)C1", "O=C(Nc1cc(Cl)ccc1Cl)c1cnccn1", "Cc1noc(C[NH+]2CCN(Cc3cc(Cl)ccc3Cl)CC2)n1", "O=C(NCc1ncc(Cl)cc1Cl)c1nc2n(n1)CCCC2", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnn2ncccc12", "O=C(N[C@H]1CCC[C@@H](F)C1)c1ccc(-c2ncccc2Cl)cc1", "Clc1cnc(Nc2nccnc2Sc2ccccc2)nc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1cn2ccccc2[nH+]1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1nc(C)n(-c2ccccc2)n1", "Cc1nnc(NC(=O)C(=O)Nc2ccc(Cl)cc2)n1C", "CSc1ccc(CNC(=O)c2ncc(Br)s2)cc1", "O=C(CCCCC1CCCC1)Nc1nnc(-c2ccccc2)s1", "O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "C[NH+]1CCN(CCNC(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "N#Cc1ccc(C(=O)N2CCN(c3cc(Cl)c(Cl)cc3Cl)CC2)nc1", "Clc1cc(Cl)c(CN2CCN(Cc3ccco3)CC2)cc1Cl", "O=C(Cc1ccc(Cl)cc1Cl)NCc1cc(Cl)ccc1Cl", "Cc1nc(NCc2cc(Cl)ccc2Cl)sc1-c1ccccn1", "O=C(c1ccncc1)N1CC[NH+](Cc2cc(Cl)ccc2Cl)CC1", "CC1(NC(=O)c2ccn(-c3cc(Cl)ccc3Cl)n2)C[NH2+]C1", "CN(C)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1F", "Cc1nnc(SCc2cc(Cl)ccc2Cl)n1-c1ccccc1", "O=C(NCc1cc(Cl)ccc1Cl)c1nc2c(s1)CCCCCC2", "O=C(c1cccc(Cc2cc(Cl)ccc2Cl)n1)N1CCOCC1", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)c1ccc(I)c(F)c1", "Cc1ccc(C(=O)NCc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1", "CC(C)[NH+]1CCN(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1", "C[NH+]1CCN(CCNC(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "COc1ccc(Cl)cc1C(=O)Nc1cc(Cl)c(Cl)cc1Cl", "COc1ccc(Cl)cc1NC(=O)c1nc(C)c(C)nc1C", "CCc1cc(Cl)c(Cl)c(NC(=O)c2cc(Cl)ccc2Cl)c1", "CCc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(Cl)ccc1Cl", "COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(Cl)ccc1Cl", "CCc1cc(C(=O)Nc2cc(Cl)ccc2Cl)nc2ccccc12", "O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "CC(C)C(=O)N1CCN(C(=O)c2cc(Cl)c(Cl)cc2Cl)C[C@H]1C", "O=C(NCCc1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl", "COc1ccc(NC(=O)c2cc(Cl)c(Cl)cc2Cl)cc1Cl", "COc1ccc(Cl)cc1NC(=O)c1c(Cl)cc(Cl)cc1Cl", "COc1ccc(Cl)cc1NC(=O)c1cc(Cl)c(Cl)cc1Cl", "CN1CC[C@H](CNC(=O)c2cc(Cl)c(Cl)cc2Cl)C1=O", "C[C@@H]1CN(C(=O)c2ccn(-c3cc(Cl)c(Cl)cc3Cl)n2)C[C@H](C)O1", "COc1cc(Cl)cc(Cl)c1C(=O)Nc1cc(Cl)ccc1Cl", "CC[NH+]1CC(CNC(=O)c2cc(Cl)ccc2Cl)C1", "C[C@H](Cc1ccccc1)Sc1ccccc1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)nn3)CC2)cc1", "O=C(NC1CCN(c2cc(Cl)ccc2Cl)CC1)c1ccncn1", "Cc1nc(C(N)=O)sc1C(=O)Nc1cc(Cl)ccc1Cl", "O=C(N[C@@H]1CCC[NH2+]C1)c1ccc(-c2cc(Cl)ccc2Cl)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1Cl)c1cc(Cl)ccc1Cl", "COc1ccc(Cl)cc1C(=O)Nc1cc(C)c(C)nc1C", "CCSc1nnc(CSc2cc(Cl)ccc2Cl)n1C", "O=C(Cc1ccc(F)cc1Cl)NCc1cc(Cl)ccc1Cl", "Clc1ccc(SCc2nnc(-c3cc(Cl)ccc3Cl)o2)cc1", "O=C(NCc1ccc(Cl)cc1I)c1cc(Cl)c(Cl)cc1Cl", "C[NH2+]Cc1cc(Cl)c(Cl)cc1Cl", "CC(C)[NH+]1CCN(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1", "Clc1ccc(CSCc2cc(Cl)c(Cl)cc2Cl)cc1Cl", "CN1CCCN(C2CCN(C(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)C1=O", "CC(C)C(C)(C)NC(=O)Nc1cc(Cl)c(Cl)cc1Cl", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)c1cc(Cl)cc(Cl)c1", "CC(C)[NH+]1CCC[C@@H](NC(=O)c2cc(Cl)c(Cl)cc2Cl)C1", "CC(C)[NH+]1CCC[C@@H](C(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1", "CN1CC[NH+](CC(=O)NCc2cc(Cl)c(Cl)cc2Cl)CC1", "O=C(NC[C@H]1CCCO1)Nc1cc(Cl)ccc1Cl", "Oc1ccc2nc(C[NH2+]Cc3cc(Cl)ccc3Cl)ccc2c1", "CC1CCN(c2nnc(-c3cc(Cl)ccc3Cl)n2-c2ccc(Cl)cc2)CC1", "C[C@@H](Sc1cc(Cl)ccc1Cl)C(=O)Nc1cccc(Cl)c1", "O=C(COc1cc(Cl)ccc1Cl)Nc1ccc(Cl)cc1Cl", "O=C(Nc1cc(Cl)ccc1Cl)c1ccc(N2CCSCC2)nn1", "C[C@@H]1CN(Cc2cc(Cl)ccc2Cl)CC[NH+]1Cc1ccccc1Cl", "Clc1ccc(Cl)c(N2CCOCC2)c1", "CC[NH+]1CC(NC(=O)Nc2cc(Cl)ccc2Cl)C1", "Cc1nc(C)c(C(=O)NCc2cc(Cl)ccc2Cl)c(C)n1", "CC1(C)C[C@@H]1NC(=O)c1nnc(-c2cc(Cl)ccc2Cl)s1", "Cc1nc(-c2ccc(OCc3cc(Cl)ccc3Cl)cc2)n[nH]1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CCN(C(=O)C(F)(F)F)CC1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CCN(CC2CC2)CC1", "CC(C)[NH+]1CCN(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1C[C@@H](O)C[C@H]1c1cccc(Cl)c1", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)c1ccc(F)cc1Cl", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl", "COC(=O)CN1CCN(C(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "O=C(NCc1ncc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "CC[NH+]1CC[C@H](NC(=O)c2cc(Cl)c(Cl)cc2Cl)C[C@@H]1C", "Clc1cc(Cl)c(C[NH2+]C2CCC(c3nn[n-]n3)CC2)cc1Cl", "CC(C)[NH+]1CCC[C@H](NC(=O)c2cc(Cl)c(Cl)cc2Cl)C1", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl", "Clc1ccc(C[NH2+]Cc2cc(Cl)c(Cl)cc2Cl)cc1Cl", "O=C(Nc1cc(Cl)c(Cl)cc1Cl)N1CCN(C2CC2)CC1", "CC(C)[NH+]1CCN(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1", "Clc1ccc(CCNc2cc(Cl)c(Cl)cc2Cl)cc1Cl", "O=C(NCCc1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl", "CC(C)[C@@H]1CCC[C@H](C(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1"], "t_gen": 40.58, "t_surrogate": 0.0, "t_oracle": 40.58, "t_ddpp": 5.209, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2950, "cumulative_ddpp_steps": 5900, "wall_sec": 5522.373, "elapsed_sec": 45.789}
{"epoch": 118, "f_star": 0.9744882583618164, "n_oracle_calls": 14756, "epoch_fa_scores": [-1.3709195852279663, -0.6276265978813171, -0.6902106404304504, -0.5554659366607666, -0.5932795405387878, -0.2482520192861557, -0.6130304336547852, -0.7094209790229797, -0.6989851593971252, -0.8580137491226196, -0.7613004446029663, -0.9644894599914551, -1.1049559116363525, -0.8568952083587646, -0.8489054441452026, -0.5138555765151978, -0.8784515857696533, -0.8737995028495789, -1.1085134744644165, -0.7448589205741882, -1.1494172811508179, -1.5104542970657349, -0.5673725605010986, -0.8626814484596252, -0.7316056489944458, -0.6937932968139648, -0.5612441301345825, -1.1129868030548096, -0.6986350417137146, -0.6281025409698486, -0.8740249276161194, -0.9591314196586609, -0.9614107012748718, -1.2393673658370972, -0.7365021705627441, -1.1914165019989014, -0.8148829340934753, -1.0692254304885864, -0.9616464972496033, -0.7299544215202332, -1.0182470083236694, -1.0153348445892334, -0.7084646821022034, -0.5966676473617554, -0.8119001984596252, -0.6862239241600037, -0.9269803166389465, -0.6083760857582092, -0.6205558180809021, -0.4554499685764313, -0.748860239982605, -0.6976867318153381, -0.45211783051490784, -0.5016002058982849, -0.9249800443649292, -1.2518490552902222, -0.9308128356933594, -0.9308244585990906, -0.6434765458106995, -0.8582056164741516, -0.821727991104126, -0.7369058728218079, -0.6536570191383362, -0.8899832963943481, -0.6771034598350525, -0.7205200791358948, -1.0686544179916382, -1.129917025566101, -0.6368245482444763, -0.8570317029953003, -0.5443844199180603, -0.6743364930152893, -0.9289758205413818, -0.8600938320159912, -0.8458178639411926, -1.5495768785476685, -0.6908149123191833, -0.6815347075462341, -1.2332791090011597, -0.6020523309707642, -0.8796932101249695, -0.8154867887496948, -0.7490618824958801, -0.9672536849975586, -0.919672429561615, -0.797616720199585, -0.8624848127365112, -0.2740212380886078, -1.4220569133758545, -0.7624510526657104, -0.7322866320610046, -0.8867473006248474, -0.8397260308265686, -1.084383249282837, -0.8622926473617554, -0.5458057522773743, -1.0091668367385864, -1.4392896890640259, -0.8846656680107117, -1.0096967220306396, -0.9809661507606506, -0.9010065197944641, -0.7969750761985779, -0.4997633695602417, -0.7460429668426514, -0.5690535306930542, -0.6292226314544678, -0.5797086358070374, -0.4538947343826294, -1.5102906227111816, -0.7750696539878845, -0.6790849566459656, -0.47354593873023987, -0.9423931241035461, -0.9040229916572571, -0.8104002475738525, -0.7692909836769104, -0.6908122301101685, -0.5815696120262146, -0.7028573155403137, -0.9383527040481567, -0.7980451583862305, -0.9488752484321594, -0.74702388048172], "epoch_fa_smiles": ["C[C@H](C(=O)N[C@H]1CCC[C@@H](c2ccccc2)C1)C1CC[NH2+]CC1", "O=C(Nc1nc(N2CCOCC2)ncc1Cl)c1ccc(Cl)cc1", "O=C(Nc1nsc2ncccc12)c1cccc(-c2nn[n-]n2)c1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cnc2ncsc2c1", "Cc1nsc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)n1", "Clc1ccc(-n2c(-c3nc(N4CCOCC4)ns3)nc3ccccc32)cc1", "Cn1ccnc1-c1ccc(C(=O)Nc2cnc(Cl)c(Cl)c2)cc1", "Cc1nc(SCc2ccc(Cl)cc2)nc(N2CCOCC2)n1", "O=C(Nc1ncccc1Cl)N1CCCC(c2ccc(Cl)cc2)C1", "c1ccc(-c2nnc3ccc(CNC4CCCCC4)cc3n2)cc1", "CC(C)Cc1nnc(-c2ccc(C(=O)N3CCSCC3)cc2)s1", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)nn1", "C[C@H]1C[C@H](NC(=O)C2(c3ccccc3Cl)CC[NH2+]CC2)CC[NH2+]1", "O=C(Nc1nncs1)C1(c2nc3ccccc3s2)CCOCC1", "Clc1ccc(NCc2ccc(N3CCSCC3)cc2)cc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nccc2nsnc12", "Cc1nnc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)s1", "c1cc(N2CCSCC2)ccc1C[NH+]1CCC(c2nn[n-]n2)CC1", "O=C(Cc1nc2ccccc2[nH]1)NCc1cccc(Cl)c1", "C[C@@H]1SCCN(C(=O)c2ccc(Nc3ccccc3)nn2)[C@H]1C", "c1ccc(-c2nc(-c3ccc(SC4CCCCC4)cc3)no2)cc1", "CNC(c1ccc(Cl)cc1)S(=O)(=O)NC1CCCCC1", "Cc1nsc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1cccc(C(=O)Nc2ccc(-c3ccc(Cl)cc3)cn2)n1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)s1", "O=C(Nc1cnc2nsnc2c1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(N2CCCC2)cc1)c1noc2ccccc12", "Cc1nsc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)n1", "O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ncc(Cl)nn2)cc1", "O=C(Nc1ccc(-c2nccs2)cc1)c1nnc2ccccn12", "O=C(Cc1nccnc1Cl)Nc1ccc(N2CCNCC2)cc1", "c1cc(NCC[NH+]2CCSCC2)cc(-c2nnc3ccccn23)c1", "O=C(Cc1ccccn1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "O=C(c1ncc(Cl)cc1Cl)N1CCCC(Oc2ccncc2)C1", "O=C(COc1ccccc1Cl)N1CCCC(c2[c-]cccc2)C1", "O=C(NC1CCN(c2cccnc2Cl)CC1)c1cccc(Cl)c1", "CC(c1ccccc1)N1CCN(C(=O)c2cccc(F)c2)CC1", "N#CCc1ccc(NC(=O)Cc2cnc3sccc3n2)cc1", "Cc1cnc(C)c(-c2cccc(NC(=O)c3cccnn3)c2)n1", "Cc1cc(Cl)cnc1NC(=O)C1(c2ccncc2)CCOCC1", "Cc1ccc(C2(C(=O)Nc3nccnc3Cl)CCOCC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1csc2ncccc12", "O=C(NC1CCCCC1)c1nc(-c2ccc(Cl)cc2)ncc1Cl", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1cnc2ccccn12", "Cc1cnc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)s1", "O=C(c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)N1CCSCC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2nccnc2s1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cn1c(-c2ccc(CC(=O)N3CCC([NH3+])CC3)cc2)nc2ccccc21", "Cn1nnnc1-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ncc1Cl)C1CC[NH2+]CC1", "CC(C)c1ccc(CNc2nc(O)c3ccccc3n2)cc1", "CC(C)(C)Sc1nnc(-c2ccc(N3CCOCC3)cc2)o1", "c1ncnc(C2CC[NH+](Cc3nc(C4CCCCC4)no3)CC2)n1", "C[C@@]1(NC(=O)c2ccc(Cl)nn2)CC[NH+](C2CCCC2)C1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Cc1ccc(Cl)cc1I)NCCc1ccc(Cl)cc1", "Cc1ncc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)s1", "O=C(Nc1ncc(N2CCOCC2)cc1Br)c1cccc(Cl)c1", "Cc1nc2c(s1)CN(C(=O)NCc1ccc(Cl)cc1)CC2", "Cc1nc(NC(=O)c2ccc(Cl)cc2)n([C@@H]2CCOC2)n1", "CC(C)Nc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1", "O=C(Cc1nncs1)Nc1nnc(-c2ccc(Cl)cc2)s1", "O=C(Cc1cccnc1Cl)Nc1ccc(N2CCCCC2)nc1", "O=C(Nc1ccc(N2CCSCC2)cc1)C(=O)N1CCSC1", "Cc1ccc(C2CCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2)cc1", "Clc1ccc(CN2CCCC(CN3CCNCC3)C2)cc1Cl", "N#CCC1(c2nc(Cc3ccc(Cl)cc3Cl)ns2)CCOCC1", "O=C(c1ncc(Cl)cc1Cl)N1CCNC(Cc2ccccc2)C1", "C[NH+]1CCC(C(=O)NC2(c3ncccc3Cl)CCCCC2)CC1", "Cc1nnccc1C(=O)NC1(c2ccc(Cl)cc2)CC[NH2+]CC1", "Clc1ccc(CSc2ccc(C3CCCCC3)cc2)cc1Cl", "N#CCSc1ccc(NC(=O)C2CCCCC2)cc1", "Cc1ncc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1cnc(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cn1)N[C@H]1C[C@H](c2ccccc2)C1", "O=C(Nc1ccc(C2CC[NH2+]CC2)cc1)c1ncc(Cl)cc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2n1", "C[C@H]1CCCCN1c1ccc(NC(=O)c2ccc(Cl)cn2)cc1", "Cc1cc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)ns1", "C[NH+]1CCN(c2ccc(C(=O)Nc3cccnc3Cl)cc2)CC1", "Cn1ncc(C(=O)N2CC[C@@H](Cc3ccc(Cl)cc3)C2)n1", "O=C(NCc1cccc(Cl)c1)c1cc2cc(Cl)ccc2s1", "COc1cnc(C(=O)N2CCCC(c3ccccc3)C2)nc1C", "Cc1cccc(C(=O)N2CCCC(c3nnc4cc(C)c(C)cn34)C2)c1", "CCCC(=O)NC1(c2nc(-c3ccccc3)no2)CCCCC1", "O=C(Nc1ccc(Cl)cc1Cl)C1(c2ccncc2)CCSCC1", "O=C(Nc1ccc(Cl)cc1)C1CCN(c2nccnc2Cl)CC1", "O=C(Nc1ccc(Cl)cn1)Nc1ccc2c(n1)CCCC2", "CC(C)c1cnc(N2CCN(C(=O)c3ccncc3)CC2)nc1", "CSc1nnc(NCc2ccccc2C(C)=O)s1", "Cc1nccnc1C(=O)NC1(c2ccc(Cl)cc2)CC[NH2+]CC1", "Cc1nc2ccc(-c3nnc(C4(c5ccccc5)CC[NH2+]CC4)o3)cc2s1", "O=C(Cc1ccc(Cl)cc1)C1(c2ccc(Cl)cc2)CC[NH2+]CC1", "F[C@@H]1CCC[C@@H]([NH2+]CC2(c3cccc(Cl)c3)CCOCC2)C1", "Cc1nc(-c2ccc(NC(=O)Cc3nn[n-]n3)cc2)n[nH]1", "CSc1ccc(CC(=O)N2CCC[C@H](c3ncccn3)C2)cc1", "O=C1C[C@@H](c2ccccc2)N(c2ccc(N3CCSCC3)cc2)C1=O", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1Cl", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "[NH3+][C@H]1CCCC[C@@H]1NC(=O)c1cncc(-c2ccc(Cl)cc2)n1", "N#Cn1c(SCCN2CCSCC2)nnc1-c1ccc(Cl)cc1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1nc2ncccc2s1", "C[C@@H]1CCC[C@@H](NC(=O)c2cnc(-c3ccc(Cl)cc3)nn2)C1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Cc1cccnc1)NC[C@H](O)Cc1ccc(Cl)cc1", "O=C(Nc1n[nH]c2ccccc12)c1ccc(-c2nn[n-]n2)cc1", "O=C(N[C@@H]1CCC[C@@H](F)C1)c1ccc(-c2ncccc2Cl)cn1", "O=C(NC1CCCN(c2ncc(Cl)nc2Cl)C1)c1ccncc1", "O=C(c1[c-]ccnc1)N1CCCC(Oc2ccc(Cl)cc2Cl)C1", "O=C(Cc1nnc(-c2ccc(Cl)cc2)s1)NC1CCCC1", "O=C(CC1CCCC1)Nc1nc(-c2ccc(I)cc2)ns1", "O=C(Nc1ccc2scnc2c1)c1ccc(-c2nn[n-]n2)cc1", "Cc1ncc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "O=C(Nc1nc2ncccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1nccc2sccc12)c1ccc(-c2nn[n-]n2)cc1", "O=C(Cc1ncccc1Cl)Nc1ccc(N2CCSCC2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "O=C(c1ccc(Cl)cc1Cl)N1CCOC(c2ccccc2)C1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCCC(c2ccncc2)C1"], "t_gen": 43.263, "t_surrogate": 0.0, "t_oracle": 43.263, "t_ddpp": 4.302, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2975, "cumulative_ddpp_steps": 5950, "wall_sec": 5569.939, "elapsed_sec": 47.566}
{"epoch": 119, "f_star": 0.9744882583618164, "n_oracle_calls": 14880, "epoch_fa_scores": [-0.596137285232544, -0.841611385345459, -0.5168759822845459, -0.5620096921920776, -0.9365764856338501, -0.7211326956748962, -0.6699958443641663, -1.0254061222076416, -1.239816427230835, -0.6744063496589661, -1.7559239864349365, -1.4055838584899902, -0.8308830261230469, -0.8406254053115845, -0.7907837629318237, -0.9620019793510437, -1.0982249975204468, -1.310242772102356, -1.0851142406463623, -0.9287780523300171, -1.7898783683776855, -0.9220943450927734, -0.9134332537651062, -0.9747684597969055, -1.9664320945739746, -0.6581984162330627, -0.7323855757713318, -0.6676741242408752, -0.5595207810401917, -0.9585797786712646, -0.6580715179443359, -0.5606229901313782, -0.7738222479820251, -0.9319054484367371, -0.9159278869628906, -0.9034109115600586, -0.7620623707771301, -0.5721775889396667, -0.7746090888977051, -0.6439061760902405, -1.0543042421340942, -0.5126448273658752, -0.9029750823974609, -0.4829719364643097, -0.2132650464773178, -0.9939802289009094, -0.7530180215835571, -0.7145386934280396, -0.4100332260131836, -0.9899161458015442, -0.9002532958984375, -0.9262537956237793, -1.133958101272583, -0.8473253846168518, -0.5592236518859863, -0.7676684260368347, -0.8907626271247864, -0.8821411728858948, -1.5905612707138062, -1.5130150318145752, -1.762485384941101, -0.7274687886238098, -0.8217380046844482, -0.4649832248687744, -0.8411111831665039, -0.9907196164131165, -0.8370205760002136, -0.13187190890312195, -0.553151547908783, -0.5316557288169861, -0.937343418598175, -1.6314390897750854, -0.7323834896087646, -0.8454926013946533, -0.7613659501075745, -0.908397376537323, -0.8789814710617065, -0.9182583689689636, -1.049271583557129, -0.585974931716919, -1.032768726348877, -0.6451795697212219, -0.8883557915687561, -0.6038848757743835, -0.8287061452865601, -0.9058079719543457, -0.8584537506103516, -1.145056962966919, -0.7012237310409546, -0.725564181804657, -0.7956731915473938, -1.0584888458251953, -0.6503135561943054, -0.6560211777687073, -1.033795714378357, -0.775823712348938, -0.9676584601402283, -0.9180322885513306, -1.992889404296875, -0.7199286818504333, -0.9779021143913269, -1.0317515134811401, -0.8204710483551025, -1.0739647150039673, -0.34509018063545227, -0.9094935655593872, -0.669803261756897, -0.7525263428688049, -1.290124773979187, -1.27269446849823, -1.1135300397872925, -0.6154090762138367, -1.216422200202942, -1.130966067314148, -1.9099762439727783, -0.6095037460327148, -0.6384935975074768, -0.997223436832428, -0.703953742980957, -0.6869479417800903, -0.1963747888803482, -1.8764615058898926, -0.9724795818328857, -0.9097480177879333], "epoch_fa_smiles": ["CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CC[NH2+]CC2)cn1", "Cc1cc(-c2ccc(Cl)cc2)nc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)n1", "Cc1ccc(-c2nnc(CSc3ccc(Cl)cc3)s2)c(C)c1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "CSc1ccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)cc1", "Cc1cnc(-c2ccc(NC(=O)c3ncc(Cl)cn3)cc2)nn1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1Cl", "Cc1nsc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(CS)Nc1ccc(Cl)cc1", "[NH3+][C@@H]1CCCN(c2ccc(NC(=O)Cc3ccncc3)cc2)C1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "Cc1ncccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "CC(C)C(=O)Nc1ccc(-c2nnc(-c3ccccn3)s2)cc1", "O=C(Cc1nnc([O-])s1)Nc1ccc(-c2nn[n-]n2)cc1", "CSCCC(=O)N1CCC(c2nnc(-c3ccccc3)o2)CC1", "[O-]c1c[c-]c(COc2cc(-c3ccccc3)[c-]cc2I)cc1", "c1ccc(N2CC[NH+]([CH-]c3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "CC1(C)CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)C1", "Sc1ccc(-c2c[c]ccc2)cc1", "Cc1cnc(C(=O)NCCCc2ccc(Cl)c(Cl)c2)cn1", "COc1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)cc1", "C=CC(=O)Nc1ccc(-c2nnc(-c3ccccn3)s2)cc1", "C[C@H]1C[NH+](C)C[C@H](C)O1", "Cc1nnc(C(=O)Nc2ccc(-c3nnn(C)n3)cc2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ncccc2s1", "CC(C)c1nnc(Nc2ccc(-c3ccc(Cl)cc3)cn2)s1", "Cc1nc(-c2ccc(NC(=O)c3nnc(C)s3)cn2)n[nH]1", "O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)cc1", "Cc1nnc(-c2ccc(NC(=O)c3nnn(C)n3)cc2)s1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "NC(=O)C1CCC(NC(=O)c2ccc(Cl)c(Cl)c2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "Nc1ccnc(-c2ccc(OCc3ccc(Cl)cn3)cc2)n1", "COc1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)cc1", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CCc1ncc(-c2nc(Cc3ccc(Cl)cc3)no2)cc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@]12CCCS[C@H]1CCC2", "Cc1ccc(C(=O)NCCc2ccc(Cl)c(Cl)c2)c(C)n1", "CC(C)CN1CCN(C(=O)CSc2ccc(Cl)cc2)CC1", "CN(Cc1ccc(Cl)cc1)C(=O)Nc1ncnc(Cl)c1Cl", "C[C@@H](Cc1ccc(Cl)cc1)NCc1ccc(Cl)c(Cl)c1", "N#Cc1ccc(-c2nnc(-c3ccc(-c4ccc(Cl)cc4)nn3)o2)cc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "Cc1noc(CCCCNC(=O)c2ccc(Cl)c(Cl)c2)n1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(Cc1nncs1)Nc1nnc(-c2ccc(Cl)cc2)s1", "CC(C)([NH3+])C(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)s2)CC1", "CC(N)C(=O)Nc1ccc(-c2nnc(-c3ccccn3)o2)cc1", "Cc1nc(-c2ccc(C(=O)N3CCS(=O)(=O)C3)cc2)sc1C", "COc1ccc([C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cn1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "CC(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "O=C(N[C@@H]1CCC[C@@H](c2ccccc2)C1)c1ncc(Cl)nc1Cl", "Cc1nnc(NC(=O)Cc2nnc(-c3ccccc3)s2)s1", "CCC1CC[NH+](Cc2ccc(-c3nnc4n3CCCC4)cc2)CC1", "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "Cc1cc(C)nc(N2CCOCC2)n1", "O=C1[C-]CCN(c2ccc(NC(=O)c3ccccc3)cc2)[CH-]1", "Nc1ccc(-c2cnccn2)cc1", "Cc1nnc(CC(=O)Nc2ccc(-c3nnns3)cc2)s1", "CC(C)[NH+]1CC[NH+](Cc2nnc(-c3ccccc3)s2)C[C@@H]1C", "Clc1ccc(-c2nnc(-c3nc4ccccn4c3-c3ccccc3)o2)cc1", "c1ccc(-c2nc3ccccc3nc2SCc2cccnc2)cc1", "c1ccc(-c2nnc(SCc3ccc4c(c3)OCO4)s2)cc1", "O=C(NC[C@H]1CCC(F)(F)C1)c1ccc(Cl)c(Cl)c1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "N#C[C@H](C(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccccc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nnc2n1CCCC2", "O=C(CSc1ccc(Cl)cc1)Nc1nc2ccccc2s1", "Cc1cc(-c2ccc(Cl)cc2)n[nH]1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ncccc2s1", "Cc1cc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)sc1C", "Cc1ncsc1C(=O)N1CCN(c2ccc(C(C)C)cc2)CC1", "Clc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)o2)cc1", "CCc1ccc(N2CCN(C(=O)c3ccc(C)nn3)CC2)cc1", "C[C@@H](O)CNC(=O)c1cccc(-c2nc3c(s2)CCC3)c1", "CC(C)Oc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3)nn2)cc1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ncc(Cl)nc1Cl", "CCN1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "Cc1nnc(NC(=O)COc2ccc(Cl)c(Cl)c2)s1", "CC(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1", "Cn1cnc(C(=O)Nc2cnc(-c3ccc(Cl)cc3)s2)n1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "CC(C)c1ccc(Nc2nnc(-c3ccc(Cl)cc3)s2)cc1", "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cn1)N1CCCCC1", "c1ccc(Sc2nnc(-c3ccc(-c4cccnc4)cc3)s2)nc1", "[c]1cc(-c2ccc(Sc3nnc(-c4ccccc4)o3)cc2)ccn1", "O=C(c1ccc(-c2nncs2)cc1)N1CCC[C@@H]1c1nn[n-]n1", "CSc1ccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)cc1", "O=C(C1CC1)N1CCN(c2ccc(N3CCCCC3)cc2)CC1", "O=C(c1nccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "Clc1ccc(C[NH+]2CCN(Cc3cnc(Cl)cn3)CC2)cc1", "C[NH2+][C@@H]1CCC1(C)C", "C[C@@H]1CCc2c(C(=O)NCc3ccc(Cl)cc3)nnn2C1", "CC1(C)CC[C@@H](NC(=O)Nc2ccc(Cl)c(Cl)c2)C1", "O=C(Cc1ccc(Cl)c(Cl)c1)NC[C@H]1CC12CCC2", "Cc1nc(NCc2ccc(Cl)cc2)nc(-c2ccccc2)n1", "O=C(Nc1ccc(F)cn1)C(=O)Nc1ccc(Cl)cn1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Clc1ccc(CSc2ncc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1Cl", "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "O=C(Cc1ccc(Cl)cc1)N[C@H]1CCO[C@@H](c2cccnc2)C1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "CN1[CH-]CN(c2ccc(NC(=O)c3ccccn3)cc2)C1=O", "CC(C)Oc1cccc(-c2nnc(-c3ccc(Cl)cc3)o2)c1", "CC(C)Sc1ccccc1", "O=C(Nc1ccc(C2CC[NH2+]CC2)cc1)c1ncc(Cl)nc1Cl", "Cc1cc(Cl)ccc1NC(=O)CSc1ccc(Cl)c(Cl)c1", "Clc1ccc(C[NH+]2CCN(Cc3cccnc3)CC2)cc1Cl", "CC(C)N1CC[NH+](Cc2ncc(-c3ccc(Cl)cc3)s2)CC1", "FC(F)(F)c1ccc(Nc2nnc(C3CC[NH2+]CC3)s2)cc1", "Clc1ccc2nc(N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1", "CC(C)N1CC[NH+](C)CC1", "N#Cc1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cc1", "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cn1"], "t_gen": 38.268, "t_surrogate": 0.0, "t_oracle": 38.268, "t_ddpp": 5.625, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3000, "cumulative_ddpp_steps": 6000, "wall_sec": 5613.833, "elapsed_sec": 43.893}
{"epoch": 120, "f_star": 0.9744882583618164, "n_oracle_calls": 15004, "epoch_fa_scores": [-0.5950427651405334, -1.0764636993408203, -0.8211999535560608, -1.5838478803634644, -0.9472237825393677, -0.6975783109664917, -1.987333059310913, -0.502795398235321, -0.6073713898658752, -0.6747183799743652, -0.5302543044090271, -0.9367689490318298, -0.7227702736854553, -0.5435896515846252, -0.48602423071861267, -0.586134135723114, -0.8378052115440369, -1.8571879863739014, -0.5160060524940491, -1.044563889503479, -0.5148448348045349, -0.726780891418457, -1.7210636138916016, -0.8908219337463379, -0.46067073941230774, -0.533802330493927, -0.7349231839179993, -1.0895575284957886, -1.4672150611877441, -0.5937805771827698, -0.6954085826873779, -0.8323685526847839, -0.8018016219139099, -0.7323601245880127, -0.3871336877346039, -1.4063493013381958, -0.9192497134208679, -0.9155251383781433, -0.7998272180557251, -1.072318434715271, -0.8808419108390808, -1.782191276550293, -0.8419039845466614, -1.2656322717666626, -0.8339760303497314, -1.3408372402191162, -0.8255602717399597, -0.7683810591697693, -0.4502711594104767, -1.54642915725708, -0.9266513586044312, -0.6131645441055298, -0.5599850416183472, -1.2615240812301636, -0.3522945046424866, -0.8039941787719727, -1.1397817134857178, -1.1036508083343506, -0.7955647706985474, -0.8120322227478027, -0.07338112592697144, -0.586147129535675, -0.24943003058433533, -0.7297936677932739, -0.5052021145820618, -0.7716509103775024, -0.7299780249595642, -1.5821915864944458, -0.7731717228889465, -0.6624429225921631, -0.23037484288215637, -0.5937014818191528, -0.6694120764732361, -0.6777775883674622, -0.6925193667411804, -1.2114816904067993, -0.534511387348175, -0.6154460906982422, -0.6517385244369507, -0.5324749946594238, -0.34309059381484985, -0.45122528076171875, -0.5600630640983582, -0.9522729516029358, -0.7347190976142883, -0.6855125427246094, -0.9735353589057922, -0.7885597348213196, -0.4831714630126953, -0.30977481603622437, -0.9660018086433411, -0.4568881392478943, -0.6707436442375183, -0.856968104839325, -0.7683298587799072, -1.0117493867874146, -0.6534867286682129, -1.227738618850708, -0.7151012420654297, -0.38973477482795715, -0.805308997631073, -1.794421911239624, -0.7370414733886719, -1.3699246644973755, -0.7377192378044128, -0.5120705962181091, -1.1128971576690674, -0.5975403189659119, -0.4985230267047882, -0.9455267190933228, -0.9174672365188599, -0.5824944972991943, -0.7257621884346008, -0.7011521458625793, -1.059752106666565, -1.083574652671814, -0.8847086429595947, -0.3858649432659149, -0.8008950352668762, -0.6957510709762573, -0.8371754884719849, -1.2476834058761597, -0.680194079875946, -0.6892544627189636], "epoch_fa_smiles": ["Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ns1", "CSc1cccc(CNC(=O)c2nnc(Br)s2)c1", "CC(C)C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1cc(C)n(-c2ccc(NC=O)cc2)n1", "c1ccc(CCc2ccc(-c3nnc(-c4nn[n-]n4)o3)cc2)cc1", "C[C@H]1CN(c2ncc(Cl)cn2)CC[C@@H]1NC(=O)c1cccnc1", "Cc1ccc(Cl)cc1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1ncccn1", "O=C(Nc1ccc(N2CC[NH2+]CC2)cc1)c1ccc(Cl)nc1Cl", "Cc1ccc(-c2ccc(C(=O)Nc3nnc(C)n3C)cc2)nc1", "Cc1nnc(-c2nc(C(=O)N[C@H]3CCCC[C@H]3C)cs2)s1", "Cc1nsc(-c2ccc(NC(=O)C(=O)N(C)C)cc2)n1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1nc2ncccc2s1", "CN1CC[NH+](Cc2ncc(-c3ccc(Cl)cc3Cl)s2)CC1", "CC(C)(C)C1CCC(NC(=O)c2ncc(Cl)cc2Cl)CC1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)c1ccc(S)cc1", "O=C(Nc1nccnc1Cl)C1CCN(c2ccc(Cl)cn2)CC1", "O=C(NC1CC[NH+](C2CCCC2)CC1)N1CC[NH+]2CCC[C@@H]2C1", "O=C(Nc1nc2nnccc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2)nn1", "NC(=O)C(=O)Nc1cccc(Cl)c1", "Cc1nnc(NC(=O)C(=O)Nc2cccc(Cl)c2)n1C", "CC(C)(C)[NH+]1CCN(C(=O)Nc2ncc(Cl)nc2Cl)CC1", "Cc1nn(C)cc1C(=O)NC1CCN(c2ncccc2Cl)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ccccc2s1", "O=C(Cc1ccc(Cl)cc1)Nc1ccc(C(=O)[O-])nn1", "CNC(=O)c1ccc(Cl)c(Cl)c1", "Cc1cc(C(=O)NCc2nc3ccccc3s2)nc(C)n1", "CSc1cccc(C(=O)Nc2nc3c(s2)CC[C@@H](C)C3)c1", "O=C(c1ccccn1)N1CC[C@@H](Nc2nc3ccccc3s2)C1", "O=C(Nc1ccc(O)cn1)c1cccc(-c2ccc(Cl)cn2)n1", "C[NH+]1CCN(c2ccc(NC(=O)c3nccnc3Cl)cc2)CC1", "O=C([O-])c1nsc(CNc2cc(Cl)c(Cl)c(Cl)c2)n1", "C[C@@]1(NC(=O)c2ccc(Cl)cc2)CC[NH+]([C@H]2CCOC2)C1", "C[C@H]1CN(C(=O)c2ncccc2Cl)CC[NH+]1Cc1ccccc1", "Cc1nnc(NC(=O)NCc2ncccc2Cl)s1", "O=C(Nc1ccccc1)c1ncc(-c2ccc(Cl)cn2)cc1Cl", "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "O=C(N1CCOCC1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Clc1cccc(C2CCCCC2)c1", "Clc1ccc(-c2cccc(NCc3ccc(Cl)cn3)n2)cc1", "CC(C)c1ccc(C(=O)NCc2nncs2)cc1", "Cc1onnc1C(=O)Nc1ncn(-c2ccc(Cl)cc2)n1", "O=C(Cc1ccc(Br)cc1)Nc1cccc(C2CCCCC2)c1", "O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@]2(CC[NH2+]C2)C1", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ncccc2Cl)CC1", "Cn1nnnc1-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1", "O=C(Nc1ccccc1)c1ccc(Cl)nn1", "O=C(NC1CCN(c2nc3ccccc3s2)CC1)C1CCCC1", "Cc1csc(-c2nnc(CSc3nc4ccccc4s3)o2)n1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "CCSCC(=O)Nc1ccc2c(c1)C(=O)N(C)C2", "Cc1nc(C)n(-c2ccc(-c3nnc(-c4ccc(Cl)cc4)o3)cn2)n1", "FC(F)(F)c1ccc(Sc2nnc(-c3ccncc3)s2)cc1", "O=C(c1ccc(Cl)cn1)N1CCN(CCc2ccccc2)CC1", "CC(C)C(=O)Nc1ccc(-c2nnc(C(=O)[O-])o2)cc1", "CC(C)C(=O)Nc1ccc(-c2nnc(C3CCCCC3)s2)cc1", "C[C@H]1CCCCN1C(=O)C(=O)NCc1nc2ccccc2s1", "N#Cc1cc(Cl)cnc1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "Cc1nnc(NC(=O)c2cccnc2N2CCOCC2)c(C)n1", "O=C(c1ccc(Cl)c(Cl)c1)N1Cc2cnc(N3CCCC3)nc2C1", "Cc1nccnc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "CC(C)(C)c1cccnc1NC(=O)c1ccc(Cl)nc1Cl", "Cc1cc(C)c(OCC(=O)Nc2ncccc2Cl)cc1Cl", "O=C(Nc1nccs1)[C@H]1CCCCN1c1nc2ccccc2s1", "NC(=O)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2CCOCC2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cc2cnccc2s1", "CC(NC(=O)c1ccc(Cl)c(Cl)c1)c1ncc(Cl)cc1Cl", "Cn1c(NC(=O)c2ccc(Cl)c(Cl)c2)cnc1C(N)=O", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "Cc1nnc(C[C@@H]2CCCN2C(=O)c2cccc(Cl)c2)s1", "CC(C)(O)Cc1ccc(NC(=O)c2ccc(Cl)cn2)cc1", "COc1ccc(NC(=O)c2nc3ccccc3nc2C)cc1Cl", "Cc1nnc(NC(=O)c2nnnn2-c2ccc(Cl)cc2)s1", "Cc1nc2ccc(NC(=O)Nc3cncc(Cl)n3)cc2s1", "Cc1nn(-c2ccccc2Cl)nc1C(=O)Nc1ccc(Cl)cc1", "CC(C)NC(=O)c1ccc(-c2nc(Cl)c(Cl)cc2Cl)cc1", "Cn1nnnc1-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1", "Cc1nsc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)n1", "Clc1ccc(CNc2ccc(N3CCOCC3)nc2)cc1Cl", "Cc1csc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)n1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)nc1Cl", "O=S(=O)(NCc1nc(C2CC2)ns1)c1ccccc1Cl", "O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC[NH+]2CCC[C@H]2C1", "CC(C)(C)c1cccnc1C(=O)Nc1ncc(Cl)cc1Cl", "CC(C)(C)c1cccnc1C(=O)Nc1ncc(Cl)nc1Cl", "Cc1cccnc1C(=O)N[C@H]1CCO[C@H](c2cccc(Cl)c2)C1", "O=C(NC1(c2nccnc2Cl)CC1)c1ccc(Cl)c(Cl)c1", "Cc1cc(C(=O)NCc2nc3ccccc3s2)ccc1Br", "CC1(C)CN(C(=O)NCc2nc3ccccc3s2)CCS1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "c1ccc(-c2ccc(CN3CCC(c4nn[nH]n4)CC3)cc2)cc1", "Cn1nnc(C(=O)Nc2ccc(CC(F)(F)F)cc2)c1Cl", "O=C(N[C@H]1CC12CC[NH2+]CC2)c1ccc(N2CCOCC2)nc1", "CC(C)(C)c1cccnc1Nc1nnc(-c2ccccn2)s1", "CC(C)(C)c1nccnc1NC(=O)c1ncc(Cl)cc1Cl", "C[NH+]1CCC(NC(=O)N2CCN(c3ncccc3Cl)CC2)CC1", "CNC(=O)c1ncccc1Cl", "O=C(Nc1ccc(F)cc1)N1CCN(c2ncncc2Cl)CC1", "Cc1cc(CNc2ccc(-c3ccccc3)cc2)[c-]c[n+]1[O-]", "O=C(Nc1ccc(N2CC[NH2+]CC2)cc1)c1ccc(Cl)cc1Cl", "O=C(Nc1nnc(-c2nc3ccccc3s2)s1)c1ccnnc1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "C[C@@H]1CCN(c2nnc(-c3ccc(-c4nc[nH]n4)cc3)o2)CC1(C)C", "COc1ccc(-c2nnc(O)n2Cc2ccc(Cl)cc2)cc1", "c1ccc(-c2ccc(CNc3nnc4ccccc4n3)cc2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "O=C(N[C@@H]1CCC[C@@H]1C1CCCCC1)c1nnc2n1CCCC2", "Clc1ccc(-c2noc(CNc3ccc(Cl)cc3Cl)n2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@H]1CCC12CCOCC2", "O=C(CSc1ccc(Cl)cc1)Nc1ncc2ccccn12", "CC(C)(C)c1cccnc1NC(=O)N1C[C@H]2CCC[C@@H]1C2", "Cc1nc(C)c(CN2CCN(C(=O)c3ncccc3Cl)CC2)s1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)nn1", "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "C[NH+]1[CH-]CC[C@@H](CNc2ccc(-c3ccc(Cl)cc3)cc2)C1", "C[NH+]1CCC(CNC(=O)c2ccc3nc(Cl)sc3c2)CC1", "C[C@H](Cc1ncc(Cl)cc1Cl)NC(=O)c1ccc(Cl)cc1"], "t_gen": 42.108, "t_surrogate": 0.0, "t_oracle": 42.108, "t_ddpp": 4.994, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3025, "cumulative_ddpp_steps": 6050, "wall_sec": 5660.937, "elapsed_sec": 47.103}
{"epoch": 121, "f_star": 0.9744882583618164, "n_oracle_calls": 15128, "epoch_fa_scores": [-0.59711754322052, -1.9220950603485107, -0.7939903140068054, -0.5715349316596985, -1.792954444885254, -0.5853158235549927, -1.5287590026855469, -0.9944095015525818, -0.7842776775360107, -0.8143029808998108, -1.3333137035369873, -0.5891270637512207, -0.8219809532165527, -0.7970299124717712, -1.0564402341842651, -0.41903451085090637, -1.0128459930419922, -0.6200407147407532, -0.995465099811554, -1.2726197242736816, -0.8637267351150513, -0.5723460912704468, -0.5113892555236816, -0.9110404253005981, -0.7081034779548645, -0.8705027103424072, -0.9492946267127991, -0.6679010391235352, -0.6576529145240784, -0.5860936045646667, -1.3530333042144775, -0.9805980324745178, -0.29411786794662476, -0.6960258483886719, -0.3966790437698364, -0.8201937079429626, -0.7874082326889038, -0.7165077924728394, -0.5107783079147339, -0.5449185967445374, -1.0253788232803345, -0.7143626809120178, -0.819566011428833, -0.9115574359893799, -0.8376894593238831, -0.6825813055038452, -1.0708684921264648, -1.29623544216156, -0.9037079811096191, -0.6592437624931335, -0.7276300191879272, -0.7644152641296387, -0.861517608165741, -0.8912646174430847, -0.791935384273529, -0.9653961062431335, -1.373395323753357, -0.7454856634140015, -0.7069903016090393, -0.4611974060535431, -0.6905717849731445, -0.645896315574646, -0.7437436580657959, -0.6057502627372742, -0.8365766406059265, -0.626894474029541, -0.8054028749465942, -0.32804566621780396, -0.8169323801994324, -0.5809212923049927, -0.7345031499862671, -0.6897088885307312, -0.8193990588188171, -0.8940868377685547, -0.5595217347145081, -0.7288424968719482, -0.81833815574646, -0.816699743270874, -0.6299006342887878, -1.001286506652832, -0.952675998210907, -1.3911678791046143, -1.008079171180725, -0.6810914874076843, -0.7133275270462036, -0.8517668843269348, -0.6821770071983337, -0.6456187963485718, -0.7505504488945007, -0.23477497696876526, -0.9719003438949585, -0.8863281607627869, -0.7481705546379089, -0.18128639459609985, -0.5773653984069824, -0.7134335041046143, -0.728722333908081, -0.4045151174068451, -0.18505369126796722, -0.18650221824645996, -1.074729084968567, 0.021979499608278275, -0.20236147940158844, -0.941236674785614, -0.924658477306366, -0.8734235167503357, -0.45202961564064026, -0.6371137499809265, -0.6769847273826599, -0.8807031512260437, -1.5781530141830444, -0.42619258165359497, -0.7047130465507507, -0.2922969460487366, -1.050976037979126, -0.660134494304657, -0.7959108948707581, -0.96900475025177, -0.7101159691810608, -0.7572758197784424, -0.7926403284072876, 0.03562339395284653, -0.4658576548099518, -0.4097742736339569], "epoch_fa_smiles": ["O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)nn1", "O=CN1CCCC[C@@H]1C(=O)[O-]", "Cc1nnccc1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "O=C(Nc1cc(Cl)c(Cl)cc1Cl)N[C@@H]1CC12CC[NH2+]CC2", "C=CCN=C(O)C1CCCN(C)C1", "Cc1cnc([C@H]2CCCCN2C(=O)Nc2nnc(C)s2)s1", "C[C@H]1C[C@H](NC(=O)Nc2cccnn2)C2(CCCCC2)O1", "Clc1ccc(NCc2cc(Cl)ccc2N2CCOCC2)cc1", "O=C(Nc1ccn(-c2ccc(Cl)cc2)n1)c1cc(Cl)n[nH]1", "C[NH+]1CCC2(CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1", "O=C(Cc1ccc(Br)cn1)NC[C@H]1CC12CCCC2", "O=C1CSc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2S1", "Cc1nnc(N2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)s1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ccccn2)CC1", "O=C(c1ccc(-c2ccccn2)cc1)N1CC[NH+](C2CC2)CC1", "Cc1nn(C)c(C)c1C(=O)NCCc1ccc(Cl)cc1Cl", "Cc1cc(NC(=O)c2ccnc(C(N)=O)c2)ccc1Br", "O=C(Nc1ccc(Cl)cn1)C1CCN(c2ncccc2Cl)CC1", "c1cnnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)c1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "C[C@H]1C[NH2+]CC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "CCc1nc2c(s1)C[C@H](NC(=O)c1ccc(Cl)cn1)CC2", "O=C(Nc1nc2ccccc2s1)c1ccc(C2CCCC2)cc1", "Cc1n[nH]c(C)c1NC(=O)c1nnn(C2CCCCC2)n1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "O=C(c1ccc(Cl)nc1)N1CC[NH+](Cc2ccccc2O)CC1", "CC(C)CC1CCN(C(=O)c2cccc(-c3nn[n-]n3)n2)CC1", "O=C(NCc1ccc(Cl)nc1)c1cnc2c(n1)CCCC2", "CC1CN(c2ccc(Cc3nnc4ccc(Cl)cn34)cc2)CC(C)O1", "CC(=O)c1ccc(CC(=O)Nc2ccc(Br)cc2)cc1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nccs4)cc3)CC2)nc1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c2ccccc2n1", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cnc(Cl)nc1Cl", "C[C@@H](C1CCCCC1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "NS(=O)(=O)c1ccc(C(=O)N2CCC(C(F)(F)F)CC2)nc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "O=C(Nc1ccc(Cl)nn1)[C@@H]1CCCN(c2ncccc2Cl)C1", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "COc1cccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)nc1", "O=C(c1ccncc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(N[C@@H]1CCN(c2ccccn2)C1)c1nnc2ccccn12", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "Cc1nnc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)s1", "Clc1c[c-]c(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "C[NH+](C)CCC(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1", "O=C(Nc1ccc(-c2ccccc2)cn1)c1ccc(Cl)cc1Cl", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "O=C(c1nccs1)N1CCN(c2nc(C3CCCC3)ns2)CC1", "O=C(c1ccccn1)N1CCN(S(=O)(=O)c2csc3ccccc23)CC1", "O=C(c1ccccc1)N1CCN(C(=O)c2cnc(Cl)s2)CC1", "O=C(c1ccc(F)cn1)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "C[C@H]1[NH2+]CCC[C@H]1NC(=O)c1cccc(-c2ccc(Cl)cc2)n1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NCc1cnccn1)Nc1ccc(I)cn1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(Nc1ccc(Cl)cc1Cl)C1(c2cccc(Cl)c2)CC1", "CC(C)n1ncc(C(=O)N2CCN(c3ncccc3Cl)CC2)n1", "O=C(Nc1nnc(-c2ccccc2)s1)c1nc2ccccc2s1", "C[C@H]1CCCCN1c1nccnc1C(=O)Nc1ccc(Cl)cn1", "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Cl)nn1", "O=C(Nc1ccc(-c2ccccc2Cl)nn1)c1ccc(Cl)cn1", "CNc1ccc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)cn1", "Cc1nnc(NC(=O)c2cc(-c3cccc(Cl)c3)[nH]n2)s1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCC2)nn1", "Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ncccc1Cl", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "CSc1ccc(N2CCN(C(=O)c3ccc(C)nn3)CC2)nn1", "O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1Cl", "Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1", "COc1cc(C(=O)N2CCC(c3ccc(Cl)cn3)CC2)ccn1", "C[C@@H]1C[C@@H]1C(=O)N1CCC(c2nc(-c3ccccc3)no2)CC1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cc1c(C(=O)NCC(C)(C)C)nnn1-c1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ncccc2[nH]1", "O=C(c1ccc(Cl)cn1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)(C)C[NH+]1CCC(NC(=O)c2ccc(Cl)cn2)CC1", "O=C(Nc1ccc(N2CSCC2=O)cc1)c1ccc(I)cc1", "O=C(NCc1ccccc1)c1ccc2c(c1)N=C(O)C2", "CC(C)(C)C[NH+]1CCC[C@H](NC(=O)c2ccc(Cl)cn2)C1", "Cc1nnc(-c2cccc(C(=O)N[C@@H]3CCCC[C@@H]3F)c2)n1C", "CC(C)CNC(=O)N1CCN(c2nnnc3ccccc23)CC1", "O=C(NCCc1n[nH]c2ccccc12)c1cnc2ccccn12", "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)nn1", "CSc1ccc(C(=O)N2CCC(c3ccc(Cl)cn3)CC2)cn1", "O=C(Nc1ccc(N2CCOCC2)c(Cl)c1Cl)c1ccncc1", "Cc1cc(C)nc(C(=O)N2CCC(c3ccc(Cl)c(Cl)c3)CC2)n1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nn1", "CC(C)CCNC(=O)c1ccc(-c2nnc([S-])n2C)cc1", "CC(C)CN1CCN(C(=O)c2cccc(-c3nn[n-]n3)n2)CC1", "Cc1ccc(C)c(C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)c1", "O=C(c1ccc(Nc2ncc(Cl)cc2Cl)cc1)N1CCSCC1", "[NH3+]Cc1ccc(C(=O)N2CCC(c3ccc(Cl)cn3)CC2)nc1", "O=C(NC1CCOCC1)c1ccc(-c2cc(Cl)ccc2Cl)nn1", "O=C(Nc1ncccc1Cl)c1cnn(-c2ccc(Cl)cc2Cl)c1", "C[C@@H]1CN(C(=O)c2ccc(Cl)nc2)CCN1c1ccc(Cl)c(Cl)c1", "O=C(c1cc(F)c(O)c(Cl)c1)N1CCN(c2ccc(Cl)nc2)CC1", "CC(C)C(=O)N1CCC[C@@H](NC(=O)c2cnn(C)c2)C1", "O=C(c1ccc(Cl)cn1)N1CCN(c2cc(Cl)c(Cl)c(Cl)c2)CC1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCC(c2ccc(Cl)cn2)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "NC(=O)c1ccc(NC(=O)c2ncnc3ccccc23)cc1", "O=C(c1ccc(Cl)nc1)N1CCN(S(=O)(=O)c2ccccn2)CC1", "Cn1nnnc1-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1", "CSc1ccc(C(=O)N2CCC(c3ncc(Br)cn3)CC2)cc1", "Cc1ccc(C(=O)N2CCC3(CC2)CCN(c2ccccc2C)C3)nn1", "O=C(c1ccc(Cl)cn1)N1CCN(C(=O)c2cccs2)CC1", "N#CCN1CCC(c2ccccc2Cl)CC1", "O=C(c1ccc2c(c1)CCC2)N1CCC(c2nc3ccccc3s2)CC1", "Nc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nn1", "CC(C)[NH+]1CCC[C@H](C(=O)Nc2cc(Cl)c(Cl)cc2Cl)C1", "O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(Cl)cn1", "Cc1csc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)n1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ncccn2)cc1", "O=C(c1cccc(Cl)c1)N1CCN(S(=O)(=O)c2ccccn2)CC1", "CC(C)CC1CCN(C(=O)c2ccc(-c3nn[n-]n3)cn2)CC1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cn1", "O=C(Nc1nnc(C2CCCCC2)s1)c1cc2ccccc2[nH]1", "O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1nc(C(=O)NC[C@H](O)c2ccc(Cl)cc2Cl)c(C)s1", "O=C(c1ccc([N+](=O)[O-])cn1)N1CCN(c2ccc(Cl)cc2Cl)CC1"], "t_gen": 40.947, "t_surrogate": 0.0, "t_oracle": 40.947, "t_ddpp": 6.79, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3050, "cumulative_ddpp_steps": 6100, "wall_sec": 5708.674, "elapsed_sec": 47.736}
{"epoch": 122, "f_star": 0.9744882583618164, "n_oracle_calls": 15252, "epoch_fa_scores": [-0.7691943645477295, -1.7424182891845703, -0.5721774101257324, -1.01102614402771, -0.701886773109436, -1.6893463134765625, -0.7469055652618408, -1.0297818183898926, -0.8441062569618225, -1.0702056884765625, -0.6475191712379456, -1.1562471389770508, -0.8394407629966736, -0.8100058436393738, -0.8334683775901794, -0.6281810998916626, -0.6586586236953735, -0.536129891872406, -0.6646880507469177, -0.6073121428489685, -0.5717594623565674, -0.6451014280319214, -0.9201411604881287, -0.741614818572998, -0.615850567817688, -0.9579183459281921, -0.934777557849884, -0.7683473229408264, -0.8684465289115906, -1.0189625024795532, -1.0226044654846191, -1.1650108098983765, -0.410976767539978, -0.8668389916419983, -0.7399103045463562, -0.46215346455574036, -0.5449115633964539, -0.9072532057762146, -0.3960717022418976, -0.7839483022689819, -1.0893105268478394, -1.250511884689331, -0.8619408011436462, -1.0542502403259277, -0.8472031354904175, -1.0508458614349365, -0.2278805375099182, -0.05677624046802521, -1.7206822633743286, 0.09624028205871582, -1.6636348962783813, -0.683324933052063, -1.0276851654052734, -1.0780695676803589, -0.9297494888305664, -1.105080008506775, -0.22783951461315155, -0.7748644351959229, -0.4664749503135681, -1.129417896270752, -0.4342208802700043, -0.77530437707901, -0.8851658701896667, -0.5561850070953369, -0.745147168636322, -0.8844943046569824, -1.713121771812439, -0.6555680632591248, -0.6880666017532349, -0.554617702960968, -0.3341544270515442, -0.7527155876159668, -1.0015900135040283, -0.47357404232025146, -1.381457805633545, -1.049117922782898, -0.8371389508247375, 0.15784727036952972, -0.9356948733329773, -0.21779154241085052, -0.4710836112499237, -0.8062545657157898, -1.0826371908187866, -0.9265317916870117, -0.9819914102554321, -0.7971274852752686, -1.0117824077606201, -0.659284234046936, -1.6779041290283203, -0.5095767974853516, -0.8013995885848999, -0.6829188466072083, -0.8052413463592529, -0.5274391770362854, -1.7573063373565674, -0.8469196557998657, -0.3759578764438629, -0.9997645616531372, -0.9918830990791321, -0.19313406944274902, -0.679304838180542, -1.1158851385116577, -0.574390709400177, -0.942215621471405, -0.5898358225822449, -0.6953009963035583, -0.6586831212043762, -0.6202366948127747, -0.8399667739868164, -0.8806788325309753, -0.28468388319015503, -1.7649047374725342, -0.556969940662384, -0.6423906683921814, -0.5682196021080017, -0.8154470324516296, -0.73903888463974, -0.7976334095001221, -1.0969557762145996, -0.6769098043441772, -0.9708273410797119, -0.9431938529014587, -0.942886471748352, -0.7485445141792297], "epoch_fa_smiles": ["Cn1nnnc1CC(=O)Nc1cccc(-c2cccc(Cl)c2)n1", "O=C(N1CCCCC1)C(F)(F)F", "Cn1c(SCc2ccccc2)nnc1-c1ccc(Cl)c(Cl)c1", "Cc1cc(C(=O)N2CC[C@H](Cc3ccc(Cl)cc3)C2)[nH]n1", "[NH3+][C@H]1CCCC[C@H]1C(=O)Nc1ccc(-c2ccc(Cl)cn2)cn1", "SCc1ccc(Cl)c(Cl)c1", "O=C(c1nccnc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Clc1ccc(N2CCC([NH2+]Cc3cccc(Cl)c3)CC2)cc1", "Cc1nnc(NC(=O)c2c(-c3ccccc3)noc2C)s1", "CC(C)(C)Sc1ccccc1-c1nnc(-c2ccccc2)o1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "CC(C)CSC(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "C[C@@H]1N(C(=O)Nc2cccc(-c3nn[n-]n3)c2)CC1(C)C", "C[NH+]1CCN(C(=O)c2ccc(Nc3nccnc3Cl)cc2)CC1", "COC(=O)c1ccc(N2CCN(c3ccc(Cl)cn3)CC2)nc1", "Cc1nnc(-c2ccc(CNc3ncc(Cl)cc3Cl)cc2)o1", "Cc1nnc(SCc2ccc(Cl)cc2)c(-c2ccncc2)n1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1nnc(N2CCC(NC(=O)c3cncc(Cl)c3)C2)s1", "O=C(Nc1ncnnc1Cl)c1ccc(-c2ccc(Cl)cc2)cc1", "C[NH+]1CCN(C(=O)Cc2cc(Cl)c(Cl)cc2N2CCOCC2)CC1", "Cc1ccnc(N2CCN(C(=O)Nc3ncccc3Cl)CC2)n1", "Clc1ccc(CN2CC[NH+](Cc3ncccn3)CC2)cc1Cl", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ncccc2Cl)CC1", "O=C(Nc1ncc(Cl)nc1Cl)c1cccc(-c2ccccc2)n1", "c1ccc(C[NH+]2CCN(c3nnc(-c4ccccn4)s3)CC2)cc1", "O=C(c1cccc(C2CC2)c1)N1CCN(c2ncccn2)CC1", "O=C(Nc1ccc(N2CCCC2=O)nc1)c1ccc(Cl)nn1", "Cc1nc(NCc2ccc(-c3ccc(Cl)cc3)cc2)n(C)n1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "C[C@@]1(C[NH3+])CC[NH+](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1", "Cn1ncnc1-c1cccc(C(=O)Nc2ccc(Cl)cc2Cl)n1", "C[C@H](C(=O)Nc1ccc(Cl)nc1)C(O)=NCc1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1Br)c1cccnc1N1CCOCC1", "O=C(Nc1ccc(Cl)cc1Cl)c1nccnc1N1CCSCC1", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "C[NH+]1CCN(c2ccc(CNc3cnc(Cl)cn3)cc2)CC1", "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "CCc1ccc([C@@H]2CCCCN2C(=O)c2ncc(Cl)cn2)cc1", "C=CC(=O)Nc1ccc(-c2nnc(N3CCOCC3)s2)cc1", "O=C(CCc1cccnn1)Nc1ncccc1N1CCOCC1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nn1", "c1ccc(-c2noc([C@@H]3CCC[NH+](Cc4ccnnc4)C3)n2)cc1", "Cc1cnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "Cc1cccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)n1", "Cc1ccc2cc(-c3nc(-c4ncccc4C(F)(F)F)no3)sc2c1", "Clc1ccc(N2CCN(c3ccc(-c4ccc(Cl)cc4Cl)nn3)CC2)cc1", "Clc1ccc(Nc2ccccc2)nc1", "CC(C)(C)N=C(O)c1cc(Cl)cc(Cl)c1-c1nnc(-c2ccc(Cl)cc2)o1", "Clc1ccc(Sc2ccccn2)cc1", "FC(F)(F)c1ccnc(Nc2ccc(-c3nn[n-]n3)cc2)n1", "c1cnc(N2CC[NH+](Cc3ccc(-c4ncon4)cc3)CC2)nc1", "N#CCC(=O)Nc1ccc(Sc2nc3ccccc3s2)cc1", "O=C([C@@H]1C[C@H]1C1CC1)N1CCN(c2ccc(Cl)cc2)CC1", "Clc1ccc(C[NH2+][C@@H]2CCO[C@H](c3ccc(Cl)cc3)C2)cc1", "Cc1nnc(-c2nc(-c3ccc(-c4ccc(Cl)cc4)c(C)c3)no2)s1", "O=S(=O)(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1-c1nn[n-]n1", "CC(C)[C@H](O)Cn1nc(-c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1", "CC(C)Oc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1", "O=C(c1ccc2c(n1)CCCCC2)N1CCN(c2ccc(Cl)cn2)CC1", "CSc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "CC(C)N1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "CCc1ccc(N2CCC[C@H]2c2nnc(-c3ccccn3)s2)cn1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cn2)CC1", "COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl", "N#Cc1ccc(N2CCNCC2)nc1", "O=S(=O)(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1-c1nn[n-]n1", "Clc1ccc([C@H]2CCCC[C@H]2[NH2+]Cc2ccc(Cl)nn2)cc1", "Cc1ccc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1", "Clc1ccc(-c2nsc(NCc3nc4ccccc4s3)n2)s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2s1", "Cn1cnc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "O=C(Nc1cc(Cl)ccc1Cl)c1nccnc1-c1ncccn1", "CC(C)c1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cn1", "C[C@H]1CN(C(=O)Nc2ccncc2Cl)C[C@@H](c2ccccc2)O1", "Oc1nnc(SCc2ccccc2)c(-c2ccc(Cl)cc2)n1", "FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2Cl)n1", "Clc1ccc(-c2ccccc2-c2nnc(SC3CC3)o2)cc1", "Clc1ccc(-c2nnc(-c3ncccc3-c3nc4ccccc4s3)o2)cc1", "N#Cc1ccc(-c2nnc(-c3nccnc3-c3ccc(Cl)cc3)o2)cc1", "Cc1nsc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "O=C(Nc1c(Cl)cccc1Cl)C(=O)NN1CCOCC1", "Clc1ccc(CNc2cc(N3CCOCC3)ccc2Cl)cn1", "Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)nn1", "Cc1nnsc1NC(=O)Cc1ccc(-c2nn[n-]n2)cc1", "CC(C)Oc1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cn1", "CC(=O)Nc1ccc(-n2nnc(-c3nnc(C)s3)n2)cc1", "CC[NH+]1CCCN(C(=O)c2ccccc2)CC1", "Clc1ccc(-c2nnc(-c3ccc(-c4nnc5ccccn45)cc3)o2)cc1", "C[NH+]1CCN(c2ncc(C(=O)Nc3ccccc3Cl)cn2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)c1cncc(N2CCOCC2)c1", "O=C(Nc1cnccc1F)N1CCCC[C@H]1c1ccc(Cl)cc1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "Clc1ccc([C@H]2CCCN2)cc1", "O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccc2Cl)CC1", "Cc1nc(C2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc(O)c1C", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "Clc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)nc1", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nc(C)c1C", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)nn1", "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)nc1", "O=C(Nc1ncccc1Cl)c1ccc(-c2ccc(Cl)cc2)nn1", "O=C(c1ncccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(C2CCCCC2)nc1NC(=O)c1cnc(Cl)cn1", "Clc1ccc(C[NH2+]C2CCN(c3cnc(Cl)cn3)CC2)nc1", "Clc1ccc(C[NH2+]c2nnc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccccc2Cl)CC1", "O=C(CCC1CCCCC1)N1CCN(c2ccc(Cl)nn2)CC1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(Cc1ccc(Cl)cc1)N1CCN(c2nc(Cl)cnc2Cl)CC1", "Clc1ccc(-c2ccccc2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCCCC2)nc1", "Clc1ccc(OCc2noc(-c3ncc(Cl)cc3Cl)n2)cc1", "O=C(NC[C@H](O)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl", "Clc1ccc(CNc2cncc(-c3ccccn3)n2)cc1Cl", "COc1ccnc(N2CCN(C(=O)c3cccc(Cl)n3)CC2)n1", "O=C(Nc1cnc(Cl)cn1)c1ccccc1Cl", "c1nc(N2CCSCC2)ncc1C[NH+]1CCC(c2nn[n-]n2)CC1", "O=S(=O)(Nc1ccccc1)c1ccc2nnc(N3CCCCC3)n2c1", "CC[NH+]1CCN(C(=O)c2ccc(Cl)c(N3CCOCC3)c2)CC1", "C[C@@H]1CN(C(=O)Nc2ccc(C3CC3)c(Cl)c2)C[C@H](C)O1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccc2Cl)CC1"], "t_gen": 40.026, "t_surrogate": 0.0, "t_oracle": 40.026, "t_ddpp": 5.802, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3075, "cumulative_ddpp_steps": 6150, "wall_sec": 5754.503, "elapsed_sec": 45.828}
{"epoch": 123, "f_star": 0.9744882583618164, "n_oracle_calls": 15376, "epoch_fa_scores": [-1.293786883354187, -0.8831720352172852, -0.7219555974006653, -1.1059582233428955, -0.8005062937736511, -1.0574082136154175, -0.6457446813583374, -1.6878418922424316, -0.7122830152511597, -0.166511669754982, -0.8607864379882812, -0.9326848983764648, -0.5581450462341309, -1.1653090715408325, -0.8809952139854431, -0.5877559185028076, -1.7834738492965698, -1.0610158443450928, -0.6917455792427063, -0.8513427376747131, -1.2145777940750122, -0.1921868622303009, -0.8122074007987976, -0.9349179267883301, -0.836527407169342, -0.5210331678390503, -0.9375036954879761, -1.4141830205917358, -0.5962541699409485, -1.0418357849121094, -0.6131269931793213, -0.968388020992279, -0.38142406940460205, -1.793678879737854, -1.0420591831207275, -0.6733671426773071, -0.8055987358093262, -0.6145730018615723, -0.8731745481491089, -0.5414448976516724, -0.5964648127555847, -0.8674732446670532, -0.7987274527549744, -0.7589894533157349, -0.5825145244598389, -0.13623715937137604, -0.6894185543060303, -0.08260275423526764, -0.5429067611694336, -0.8073868155479431, -0.12503144145011902, -1.934334635734558, -0.3701878488063812, -0.3410413861274719, 0.26362842321395874, -0.7891455888748169, -0.290459543466568, -0.3421825170516968, -0.1631850302219391, -0.36458370089530945, -0.1577111780643463, -0.5660203099250793, -1.2445557117462158, -0.5317258834838867, -1.0455774068832397, 0.020054075866937637, -0.789533257484436, -0.6872159242630005, -0.5614297986030579, -1.9175282716751099, -0.5896093845367432, 0.1531829833984375, -0.6462510824203491, -0.37019476294517517, -0.4859425127506256, -0.04644673317670822, -0.2391653060913086, -0.18401257693767548, -0.9225249886512756, -0.8054732084274292, -0.67007976770401, -0.601402997970581, -0.9829411506652832, -0.8416893482208252, -1.7905728816986084, -1.7427176237106323, -0.9453959465026855, -0.21807236969470978, -1.0429474115371704, -1.289628505706787, 0.008551511913537979, -1.09028160572052, -0.5824811458587646, -0.8312934637069702, -0.5825077891349792, -0.8531906008720398, -0.3670162558555603, -0.9798035621643066, -0.698489785194397, -1.0271886587142944, -0.7363866567611694, -0.2981089949607849, -1.1166914701461792, -1.1793553829193115, -0.3786284029483795, -0.8557894825935364, -1.771896243095398, -0.09774047136306763, -0.9593338370323181, -0.8658963441848755, -0.7537700533866882, -0.8183172941207886, -0.9165995717048645, -0.5896174311637878, -0.7624996304512024, -0.7661985158920288, -0.48524215817451477, -1.6353759765625, -0.7472518086433411, -0.6468406915664673, -0.6567015051841736, -0.44365692138671875, -0.8429856300354004, -0.9148818850517273], "epoch_fa_smiles": ["O=C(NNC(=O)c1ncccn1)c1ccc(Cl)cn1", "Cc1nnc(-c2ccc(NC(=O)[C@@H]3CC[C@@H](C)C3)cc2)s1", "O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCC(c2ccc(Cl)cc2)CC1", "Clc1ccc(C[NH+]2CCC[C@@H](Oc3ccc(Cl)cn3)C2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnns2)CC1", "c1cc(-c2nnc(-c3ccc(C[NH+]4CCSCC4)cc3)o2)ccn1", "Nn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nn(C)c2ccccc12", "NS(=O)(=O)c1ccc(NCc2ccc(Cl)c(Cl)c2)cc1Cl", "O=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3cccc(Cl)c23)CC1", "Clc1ccc(CNc2ccnc(-c3ccc(Cl)cc3)n2)cc1", "CC(C)c1cccc(-c2nnc(Cc3ccc(Cl)cc3)o2)c1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "O=C(C[NH+]1CCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1", "Clc1ccc(CN2CC[NH+](Cc3ncc(Cl)cn3)CC2)cc1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "CC1(C)CCN(C(=O)C(N)=O)C1", "O=C(NC1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)C1CC1", "Cc1cc(-c2ccc(CC(=O)N3CCN(C)CC3)cc2)nc(C)n1", "c1cc(-c2nn[n-]n2)cc(N2CC[NH+](Cc3ccnnn3)CC2)c1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)cc2)CC1", "O=C(c1ccc(Cl)cc1)N1CCc2nc(-c3ccc(Cl)cc3)ncc2C1", "O=C(Nc1cccc(-c2ccccn2)c1)c1ccc(Cl)cc1Cl", "COc1cccc(C(=O)N2CCN(c3cnc(Cl)cn3)CC2)c1", "FC(F)(F)c1cccc(NCc2cc(Cl)cc(Cl)c2)n1", "Clc1ccc(-c2nc(COc3ccccn3)no2)c(Cl)c1Cl", "C[NH+]1CCN(c2nccc(NCc3ccc(Cl)cc3)n2)CC1", "CC(C)c1nnc(C[NH+]2CCC(O)(c3ccccc3)CC2)o1", "Cc1cnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(CN1CCCCC1)[C@@H]1CN(c2ccc(Cl)cc2)S1(=O)=O", "Cn1c(SCc2cccc(Cl)c2)nnc1-c1ccc(Cl)cc1", "Cc1cnccc1-c1ccc(NC(=O)c2cccc(Cl)c2)cc1", "Clc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "CNC(=O)N1CCCC12CCOCC2", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(O)nn1", "CSc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cn1", "Cc1cc(Cl)n(-c2ccc(NCc3ccc(Cl)cc3)cc2)n1", "Cc1nc2n(n1)CC[C@H](CNC(=O)c1ccc(Cl)cn1)C2", "Clc1ccc(C[NH+]2CCN(Cc3ncc(Cl)cn3)CC2)cc1", "Cn1c(CSc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Clc1ccc(-c2ccnc(NCc3ccc(Cl)nn3)n2)cc1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(NCc1ccc(Cl)nc1)c1cc2ccc(Cl)cc2[nH]1", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Cn1nc(-c2nc(-c3cc(Cl)cc(Cl)c3)no2)nc1C(F)(F)F", "FC(F)(F)[C@H]1CCC[C@@H](CNc2ccc(Cl)c(Cl)c2)C1", "Cc1nc([C@@H]2CCCN(C(=O)Cc3c(Cl)cc(Cl)cc3Cl)C2)no1", "Clc1ccc(-c2noc(CSc3ccc(Cl)cc3Cl)n2)cc1", "CC[C@@H](C)CC(=O)NCc1nnc(-c2ccc(Cl)cc2)s1", "Cn1cc(-c2nc(-c3cc(Cl)cc(Cl)c3)no2)c(C(C)(C)C)n1", "COc1cccc(NC=O)c1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "O=C(c1cc2cc(Cl)c(Cl)cc2cc1Cl)N1CCC[C@H](c2nn[n-]n2)C1", "FC(F)(F)c1cccc(CNc2ccc(Cl)c(Cl)c2)n1", "Clc1ccc(SCc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "OC(Cc1ccc(Cl)c(Cl)c1)=NN=C(O)c1ccc(Cl)c(C(F)(F)F)c1", "O=C(Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(C(F)(F)F)c1", "CCCCN=C(O)C1CCN(S(=O)(=O)c2cc(Cl)c(Cl)c(Cl)c2)CC1CC", "COc1cccc(CNc2ncnc3c(Cl)cc(Cl)cc23)c1", "Clc1ccc(C[C@@H]2CCC[NH+](Cc3ccc(Cl)cc3)C2)cc1", "OC(CN1CCCC(Cc2ccc(Cl)cc2)C1)=Nc1cccc(Cl)c1Cl", "CC(C)(C)c1nnc(C[NH+]2CCN(c3ccccc3)CC2)s1", "Cc1cc(-c2nnc(Cc3ccc(Cl)cc3)s2)c2cc(Cl)ccc2n1", "FC(F)(F)c1cccc(CNc2ccc(Cl)c(Cl)c2)n1", "FC(F)(F)c1ccnc(NCc2ccc(Cl)c(Cl)c2)n1", "Clc1ccc(-c2nc(CNc3ccc(Cl)cc3Cl)no2)cc1", "SCc1ccc(Cl)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Cn1nc(C(F)(F)F)cc1-c1nnc(-c2ccc(Cl)c(Cl)c2)s1", "Cc1n[c]sc1C(=O)NCc1nnc(C(C)C)s1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccccc1-c1nnc(SCc2cccc(Cl)c2Cl)o1", "CCc1cc(N(C)S(=O)(=O)c2cc(Cl)c(Cl)c(Cl)c2)ccc1Br", "Cc1nnc(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)n1C", "CC(C)(C)c1nnc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)s1", "Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3)o2)c(C)c1", "CC(C)(C)c1nnc(C[NH+]2CCN(C(C)(C)C)CC2)s1", "Clc1ccc(N2CCC[C@H]([NH2+]Cc3ncc(Cl)cn3)C2)nc1", "Clc1ccc(CSc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "N#CCOc1cccc(C(=O)NN=C(O)c2cc(Cl)cc(Cl)c2)c1", "N#CCc1cccc(NC(=O)c2cc3cc(Cl)ccc3s2)c1", "O=C(c1ccccc1)N1CCCCC1", "O=S(=O)(c1ccccc1)N1CCNCC1", "O=C(Cc1cncs1)Nc1nnc(-c2ccc(Cl)cc2)s1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(C[NH+]1CCCC1)Nc1ncnn1-c1cccc(Cl)c1", "O=C(N1CC=CCC1)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "C=C1CN(c2ccc(Cl)c(Cl)c2)CCN1c1nnc(C(C)(C)C)s1", "Clc1ccc(C[C@@H]2CCC[NH+](Cc3ccc(Cl)cn3)C2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "FC(F)(F)c1nc(C[NH+]2CCN(c3ccccn3)CC2)cs1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Clc1cc(Cl)cc(OCCc2nnc(-c3cccnc3)s2)c1", "Cc1cn(CCC(=O)c2ccc(Cl)c(Cl)c2)nc1C(F)(F)F", "C#CCOc1cccc(C(=O)NN=C(O)c2ccc(Cl)c(Cl)c2)c1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Clc1ccc(CN2CCN(Cc3cncc(Cl)c3)CC2)cc1", "C[NH+]1CCN(Cc2nc(Cc3ccc(Cl)cc3Cl)no2)CC1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)s2)cc1", "[NH3+]CC1CCN(C(=O)C2(c3ccc(Cl)cc3)CC[NH2+]CC2)CC1", "C[NH+]1CCC[C@H](CNC(=O)C(=O)c2ccc(Cl)cc2)C1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1n[nH]c(C)c1C(=O)Nc1ccn(-c2cccnc2)n1", "C[NH+]1CCN([C@@H]2CCCNC2)CC1", "Cc1noc(C)c1N=C(O)c1cccc(C(=O)NN=C(O)c2ccc(Cl)c(Cl)c2)c1", "Clc1ccc(CNc2cncc(-c3ccc(Cl)cc3)n2)cc1", "Cc1ncc(C[NH2+][C@@H]2CCC[C@H](c3ccc(Cl)cc3)C2)nn1", "O=C(CCS(=O)(=O)c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cn2)CC1", "CCCN1CCN(Cc2cc(C)nc3ccc(Cl)cc23)CC1", "Clc1ccc(Cc2noc([C@@H]3C[C@@H]3c3ccncc3)n2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Cc1ccc(NCc2ccc(-c3ccc(Cl)cc3)nn2)nn1", "Cc1nnc(CN2CCN(Cc3ccc(Cl)cc3)CC2)n1C", "CCc1nc(C(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)cs1", "O=C(c1ccccc1Cl)N1CCCCC1", "Clc1ccc(-c2cnc(NCc3ccc(Cl)cn3)nc2)cc1", "O=C(NCc1ccc(Cl)cc1)c1nc2cccc(Cl)c2s1", "Clc1ccc(Cc2noc(Cc3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(-c2nc(CSc3ccc(Cl)cc3Cl)cs2)cc1", "FC(F)(F)[C@@H]1CCC[NH+](CCc2ccc(Cl)c(Cl)c2)C1", "Clc1ccc(N2CCC[C@@H]([NH2+]CC3CCCCC3)C2)cc1Cl"], "t_gen": 39.608, "t_surrogate": 0.0, "t_oracle": 39.608, "t_ddpp": 4.983, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3100, "cumulative_ddpp_steps": 6200, "wall_sec": 5799.095, "elapsed_sec": 44.591}
{"epoch": 124, "f_star": 0.9744882583618164, "n_oracle_calls": 15500, "epoch_fa_scores": [-0.40375399589538574, -0.9170189499855042, -0.5753006935119629, -0.5454145073890686, -0.99765545129776, -0.4642132818698883, -0.3310754895210266, -0.4078368544578552, -0.33159318566322327, 0.12356200814247131, -0.8250863552093506, -0.8289365172386169, -0.5172766447067261, -0.604815661907196, -0.8753059506416321, -1.7313419580459595, -1.205514669418335, -1.1131175756454468, -0.5644740462303162, -0.7835007905960083, -0.7226778864860535, -1.1151318550109863, -0.7744308114051819, -0.6512589454650879, -0.7434120178222656, -0.8807588219642639, -0.6326472163200378, -0.9277838468551636, -0.6309105157852173, -0.7456609606742859, -0.6859773993492126, -0.6522747874259949, -0.9564282894134521, -0.9752631187438965, -0.6687336564064026, -0.9956539869308472, -1.09231698513031, -0.39336445927619934, -1.199402093887329, -0.8587075471878052, -1.1306627988815308, -0.9090365767478943, -0.15086963772773743, -0.5148983597755432, -0.8994621634483337, -0.8262776136398315, -0.13833048939704895, -0.876153826713562, -0.538677990436554, -0.7239002585411072, -0.6685124635696411, -1.2934024333953857, -0.679085373878479, -0.9438467621803284, -0.7484061121940613, -0.9097816944122314, -0.7669615745544434, -1.0140821933746338, -0.9978485703468323, -1.1719402074813843, -0.7931128740310669, -0.7553589344024658, -0.6615219116210938, -0.7386939525604248, -1.2869296073913574, -1.0025981664657593, -0.4288499057292938, -0.823358952999115, -0.7212284207344055, -1.0347164869308472, -0.7778132557868958, -0.054183728992938995, -0.1155395582318306, -0.4126092493534088, -0.9487202763557434, -0.6160758137702942, -0.7391023635864258, -0.948779821395874, -0.5667365193367004, -0.94414222240448, -1.1586298942565918, -0.8275203704833984, -1.2444343566894531, -0.6355319619178772, -0.8210167288780212, -0.8694350719451904, -0.6936962604522705, -0.9529621005058289, -1.0271320343017578, -0.7329282760620117, -0.8723154664039612, -1.2921013832092285, -0.867455780506134, -0.9445015788078308, -1.0493309497833252, -0.6998051404953003, -1.5326417684555054, -0.2620144486427307, -0.8266319036483765, -0.9499219059944153, -1.7055284976959229, -0.4664059579372406, -1.0168098211288452, -0.8175147175788879, -0.688702404499054, -0.8269181847572327, -1.2638678550720215, -0.7116323113441467, -0.44891491532325745, -0.9635599255561829, -0.7052050828933716, -0.49859654903411865, -0.7252646684646606, -0.7194371223449707, -0.8230664134025574, -0.9200319051742554, -0.20902326703071594, -1.0415602922439575, -0.7076001763343811, -0.8307095170021057, -0.9448034763336182, -0.572012186050415, -0.6793912053108215, -0.7758104801177979], "epoch_fa_smiles": ["C[NH+]1CCN(C(=O)C(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)CC1", "O=C(c1ccc(Cl)cn1)N1CC[C@@H](C[NH+]2CC[C@@H](F)C2)C1", "O=C(c1ccc(Cl)nc1Cl)N1CCN(CC2CCCCC2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nn1", "COc1ccc(C(=O)N2CC[NH+]([C@@H]3CCC[C@@H](C)C3)CC2)nc1", "O=C(Nc1ncc(Cl)cc1Cl)N1CCC[C@@H](C(F)(F)F)C1", "Cc1ccc2nc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cnc2c1", "CSc1cccc(N2CCN(C(=O)c3nc(C)sc3C)CC2)n1", "O=C(c1ccc(-c2ccc3cc(Cl)c(Cl)cc3n2)cc1)N1CCOCC1", "O=C(c1ccc(-c2nnc3cc(Cl)cc(Cl)c3n2)cc1)N1CCSCC1", "CC(C)[C@H]1CCC[C@@H](C(=O)N2CCN(c3ccncn3)CC2)C1", "C[NH+](C)[C@@H]1CCCN(C(=O)c2ccc(N3CCSCC3)nc2)C1", "CC(C)(C)[NH+]1CCN(C(=O)Nc2ncc(Cl)cc2Cl)CC1", "O=C(N[C@H]1CCCN(c2ncccn2)C1)c1ccc(Cl)cc1Cl", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cn3)CC2)nc1", "O=C([O-])N1CC[NH+]2CCCC[C@H]2C1", "O=C(NC1C=CCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1cnn(C2CCOCC2)c1)N1CC[NH+]2CCC[C@@H]2C1", "C[C@H]1CCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1", "CN(C)C1CCN(C(=O)c2ccc(N3CCCCC3)nn2)CC1", "C[C@H]1CCN(c2cccc(NCc3nnnn3C)c2)C[C@@H]1C", "CC(C)(C)CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)[NH+]1CCN(C(=O)c2cccc(N3CCSCC3)n2)CC1", "Cc1ncc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)n1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nn1", "C[NH+](C)[C@@H]1CCCN(C(=O)c2cccc(N3CCSCC3)n2)C1", "Cc1nnc(C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1", "Clc1ccc(N2CCC([NH2+]Cc3cccc(Cl)c3)CC2)nc1", "CCN1CCN(C(=O)c2cn(-c3ccc(Cl)cc3)nc2C)CC1", "COc1cncc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)n1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1nccnc1Cl", "CC(C)c1ccc(C(=O)N2CCN(c3nncn3C)CC2)nc1", "c1ccc(CN2CCN(c3nc(-c4ccccn4)ns3)CC2)cc1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cn1", "O=C(Nc1ccc(Cl)cc1Br)c1ccc(N2CCOCC2)nn1", "CS(=O)(=O)[C@H]1CCCN(C(=O)c2cccc(N3CCSCC3)c2)C1", "O=C([O-])[C@@H]1CCCN(C(=O)N2CC[C@H](c3cccnc3)C2)C1", "O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCC(O)(C(F)(F)F)CC1", "O=C(c1ccc2c(c1)CCO2)N1CC[C@@H](CC2CCC2)C1", "CC(C)[C@@H]1CCCN(C(=O)c2ccc(N3CCOCC3)nn2)C1", "O=C(c1cccc(Cl)n1)N1CCN(CCc2ccncc2)CC1", "c1ccc(-c2nnc(N3CC[NH+](CC4CCCCC4)CC3)s2)cc1", "Nc1nc2c(cc1C(=O)N1CCN(c3ccc(Cl)cc3)CC1)CCCC2", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ncccc2Cl)CC1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)nn2)C1)[C@@H]1CC=CCC1", "CSc1ccc(N2CCN(C(=O)[C@@H]3CCC[C@@H](C)C3)CC2)nc1", "Cn1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccc(Cl)cc21", "Cn1ncc(C(=O)NC2CCCC2)c1-c1ccc(Cl)cc1", "COc1cc(C(=O)N2CCC([NH+]3CCCC3)CC2)c(Cl)cc1Cl", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)nc1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)nn1", "O=C(c1cccnc1)N1CCN(C(O)=NCc2ccccc2)CC1", "O=C(N[C@@H]1CCCC[C@H]1c1ccccn1)c1ccc(Cl)cc1Cl", "Cn1cnc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)c1", "O=C(NN1CCN(c2cccc(Cl)c2)CC1)c1cccnc1Cl", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "COc1ccc([C@@H]2CCCN(C(=O)c3cnc(C)nn3)C2)cc1", "CC1(C)C[C@H]1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "C[C@H]1CN(Cc2ccc(Cl)nn2)CC[NH+]1Cc1ccccn1", "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "C[NH+]1CCN(c2ncc(NC(=O)C3CCCCC3)cc2Cl)CC1", "CCC[C@H]1CCCCN1C(=O)Nc1cccc2nc(C)cnc12", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "Cc1nccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "CC1CCN(CC[NH+]2CCN(C(=O)c3cccnc3)CC2)CC1", "CC1(C)CN(C(=O)c2ccc(C[NH+]3CCSCC3)nn2)C1", "O=C(Nc1ncc(Cl)cc1Cl)c1cccc(C(F)(F)F)n1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)C1CCOCC1", "O=C(c1nccc(Cl)n1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1ccc2cc(C(=O)NCc3cccc(Cl)c3)sc2c1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc1", "Cc1c(Cl)cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1Cl", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc(C)c1Cl", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)nn1", "C[C@H]1C[NH+](C)CC[C@H]1NC(=O)c1ccc(N2CCSCC2)cc1", "O=C(Nc1ccccc1Cl)N1CCN(c2ncc(Cl)cn2)CC1", "Cc1ncncc1C(=O)N[C@@H]1CCC[C@H](c2cccc(Cl)c2)C1", "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCCCC3)nc2)CC1", "CC(C)c1ccc(-c2nnc(C(=O)N3CCSCC3)n2C)cc1", "NC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "O=C(NC1CCN(C2CCCCC2)CC1)N1CC[S+]([O-])CC1", "Cc1nc(C(=O)N2C[C@@H](CC3CCCCC3)[C@@H](C)C2)n[nH]1", "C1CCC(c2nnc(CNCC3CCCC3)s2)CC1", "CC(C)[C@@H]1CCC[NH+](Cc2nc(-c3ccc(Cl)cc3)ns2)C1", "O=C(NC1CCOCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)N1CCSCC1", "C[NH+](C)[C@@H]1CCCN(C(=O)c2ccc(N3CCSCC3)nn2)C1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](CCC2CC[NH2+]CC2)CC1", "CCCCC(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)nc2)C1", "Cc1ncc(C(=O)NCCc2cccc3ccccc23)c(C)n1", "O=C(c1cccc(N2CCSCC2)n1)N1C[CH-]N(C2CC2)CC1", "O=C1CCC(C(=O)N2CCN(CC3CCCCC3)CC2)CC1", "Clc1ccc(C[NH+]2CCN(Cc3ncc(Cl)cn3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nc3)CC2)nc1", "CCCCC(=O)NC1CCN(C(=O)c2ccc(Cl)cn2)CC1", "CC[NH+]1CCN(C(=O)C2CCN(c3ncc(Cl)cn3)CC2)CC1", "CN(C)c1ccc(C(=O)N2CCNCC2)cc1", "Cc1nc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc2ccccc12", "Cc1cnc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "O=C(N1CCC(c2ncccn2)CC1)C1(c2ccccn2)CC1", "CNc1ccc(Cl)cc1Cl", "Cc1nnc(-c2ccc(CSc3ccc(Cl)cc3Cl)cc2)s1", "c1cc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)ncn1", "Cc1nn(-c2ccc(NCc3ccc(Cl)cc3)cc2)nc1C", "CSc1ccc(N2CCN(C(=O)c3cnc(Cl)cn3)CC2)cc1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1)c1ccc(Cl)s1", "O=C(c1cccc(S(=O)(=O)N2CCSCC2)c1)N1CCNCC1", "O=C(NC1CC[NH2+]CC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1ncc(Cl)s1", "O=C(Nc1ccc(Cl)cn1)N1CCO[C@@H](c2ccccc2Cl)C1", "Cc1nnc(C)c(C(=O)Nc2ccc(-c3ccccn3)cc2)n1", "O=C(Nc1ncccc1Cl)C1CCN(c2ncc(Cl)cn2)CC1", "O=C(Nc1ccc(Cl)cn1)[C@H]1CCCN(c2ncccc2Cl)C1", "O=C(Nc1cccc(-c2ccc(Cl)cn2)c1)c1ncccc1Cl", "Cc1cncc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)n1", "O=C([O-])c1ccc(C[NH+]2CCN(c3nccnc3Cl)CC2)cc1", "O=C(c1cc(Cl)c(O)c(Cl)c1)N1CCC[C@H](c2ccc(Cl)cc2)C1", "CN(C)c1cccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)c1", "CCN1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)nn2)CC1", "COc1cccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)c1", "C[NH+]1CCCC[C@H]1C(=O)N1CCC[C@@H](Cc2ccc(Cl)cc2)C1", "CCc1ncnnc1C(=O)N1CCC(c2ccc(Cl)cc2)CC1", "CSc1cccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)c1", "CN(C)C1CCN(C(=O)c2ccc(-c3ncncn3)cc2)CC1"], "t_gen": 46.248, "t_surrogate": 0.0, "t_oracle": 46.248, "t_ddpp": 5.063, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3125, "cumulative_ddpp_steps": 6250, "wall_sec": 5850.407, "elapsed_sec": 51.311}
{"epoch": 125, "f_star": 0.9744882583618164, "n_oracle_calls": 15624, "epoch_fa_scores": [-0.19716809689998627, -1.1210204362869263, -0.835493803024292, -1.5885188579559326, -0.5074772834777832, -0.8816507458686829, -1.422457218170166, -0.6327772736549377, -0.5772707462310791, -0.6884891390800476, -0.8414574861526489, -0.748356819152832, -1.1197360754013062, -1.2480672597885132, -0.6439042091369629, -2.5206708908081055, -0.4965360164642334, -0.7649058699607849, -0.534966766834259, -0.5610125660896301, -0.5389006733894348, -0.8823914527893066, -0.9851542115211487, -0.753740131855011, -0.9050682783126831, -0.6318472623825073, -1.0181007385253906, -1.3303310871124268, -0.8751161098480225, -0.7301254272460938, -0.6184858679771423, -0.8122076392173767, -0.776360034942627, -0.761183500289917, -0.8903833031654358, -1.0888676643371582, -0.5168728828430176, -0.5585609078407288, -0.6964195966720581, -0.6210508346557617, -0.6403635740280151, -0.5469537973403931, -0.8274310827255249, -0.7381756901741028, -0.5411324501037598, 0.2872603237628937, -0.9194509983062744, 0.1577235758304596, -0.4446822702884674, -0.7050800323486328, -0.5972018837928772, -0.4528864622116089, -0.5380581617355347, -0.35138294100761414, -0.8413218855857849, -0.7315272688865662, -0.4578336477279663, -0.5224089622497559, -0.6918676495552063, -1.198166847229004, -1.2321845293045044, -0.7877737879753113, -0.7180688977241516, -0.9588221311569214, -0.7283539772033691, -0.8006833791732788, -0.7061164379119873, -0.3828040361404419, -1.1972745656967163, -0.5673270225524902, -0.8974747061729431, -1.077170968055725, -0.6509642004966736, -0.5959604978561401, -1.0563316345214844, -0.2914237082004547, -1.7710671424865723, -1.988982081413269, -0.7148305773735046, -0.466088205575943, -0.7153055667877197, -0.9195666909217834, -0.5878216624259949, -0.41452983021736145, -0.5581457614898682, -0.559975266456604, -0.5850098133087158, -0.714979887008667, -0.993404746055603, -0.8308614492416382, -0.6041840314865112, -1.7351136207580566, -0.8304635286331177, -1.2543609142303467, -0.7163856029510498, -0.8755432963371277, -0.700688898563385, -1.646770715713501, -1.352028727531433, -0.5816110372543335, -0.729719340801239, -0.808148980140686, -0.602371096611023, -0.7127615213394165, -0.8485643267631531, -0.9992103576660156, -0.7173101305961609, -0.891340434551239, -1.0081599950790405, -0.5968669056892395, -0.5833688378334045, -0.7910687923431396, -1.5433306694030762, -0.6774500608444214, -0.7908769845962524, -0.8618204593658447, -0.7614139318466187, -0.9708679914474487, -0.7874360084533691, -0.7493112683296204, -0.6905755400657654, -0.5971036553382874, -0.8823180198669434, -1.8334920406341553], "epoch_fa_smiles": ["Clc1ccc2nnc(-c3ccc(Nc4ccc(Cl)c(Cl)c4)cc3)n2c1", "C[C@H]1C[NH+](CC2CCCCC2)CCN1Cc1ccc(Cl)cc1", "Cn1cc(C(=O)Nc2nc(-c3cccc(Cl)c3)ns2)cn1", "c1ccc(Nc2cnc(N3CCOCC3)cn2)cc1", "CCn1nc(C)c(C(=O)N2CCC(c3cccc(Cl)c3)CC2)n1", "Cc1nc(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cs1", "Nc1cncc(-c2ccc(Cl)cc2)n1", "C[C@@H]1CN(C(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C[C@H](C)O1", "O=C(Nc1nnc(C2CC[NH2+]CC2)s1)c1nc2ccccc2s1", "C[C@@H]1C[NH+](C)CCN1C(=O)Nc1ccc(-c2nnnn2C)cc1", "Clc1ccc(-c2ncc(COc3cccc(Cl)c3)nn2)cc1", "COc1cc(Cl)ccc1C[NH+]1CCC(c2nnc(C)s2)CC1", "c1ccc(-c2nnc(-c3ccc(CN4CCCCC4)nc3)o2)cc1", "c1cc(N2CCCC2)ncc1C[NH+]1CCC([NH+]2CCOCC2)CC1", "Cc1nc(NC(=O)c2ncc(-c3ccncc3)s2)sc1C", "C", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1ncccc1Cl", "Cc1ccc(C(=O)N2CCC[C@@H](Cc3ccccc3Cl)C2)nn1", "O=C(Nc1ccc(-c2nccnc2Cl)cc1)c1cnc(Cl)cn1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1cncc(Cl)c1", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1nccnc1Cl", "Cc1nnc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2[nH+]1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)nc1Cl", "O=C(Nc1ccnn1-c1cccc(Cl)c1)[C@@H]1CC[C@@H](F)C1", "O=C(Nc1ncc(Cl)cc1Cl)c1cccc(N2CCOCC2)n1", "c1cnc(N2CC[NH+](Cc3ccc(N4CCCC4)nc3)CC2)nc1", "O=C([O-])c1ccc(N2C[C@@H](Cc3ccccc3)CC2=O)cc1", "Cn1cc(C(=O)Nc2ncnn2-c2ccc(Cl)cc2)cn1", "Cc1ccc(C(=O)Nc2cccc(-c3ncccc3Cl)c2)nn1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccccc2Cl)CC1", "C[NH+]1CCN(c2cccc(NC(=O)c3ccc(Cl)nc3)n2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nnns2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccnc(Cl)n3)cc2)CC1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "c1ccc([CH-][NH+]2CCN(c3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCCCC2)nn1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cnc(Cl)s1", "Cc1[nH]nc(C(=O)Nc2ccc(N3CCCC3=O)nc2)c1C", "O=C(Nc1ccc(N2CCSCC2)nc1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ncccc2s1", "COC(=O)c1ccc(-c2noc(-c3ccc(Cl)cc3Cl)n2)nc1", "O=C(NCCc1ccc(Cl)cc1)c1nc2c(s1)CCCC2", "O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccc(Cl)cc2)nn1", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "O=C(c1ccc2[nH]nnc2c1)N1CCC(c2cc(Cl)c(Cl)cc2Cl)CC1", "O=C(Nc1nc2ccccc2s1)c1cnn(-c2ccccc2)n1", "O=C(c1nc2ccccc2nc1Cl)N1CCC(c2nc3ccccc3s2)CC1", "O=C(Nc1nnc(C2CC2)s1)c1cc2ccc(Cl)cc2s1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nccs2)nc1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "Cc1nnc(NC(=O)c2nnc(-c3cccc(Cl)c3)s2)s1", "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1cnc(-c2ccc(Cl)cc2)nn1", "C[NH+]1CC[C@@H](C(=O)N2CCN(c3ccc(Cl)nn3)CC2)CC1(C)C", "O=C(c1nc2ccccc2s1)N1CCCC[C@H]1C[NH+]1CCCC1", "O=C(Nc1ccc(Cl)nn1)c1cccc(N2CCCC2=O)n1", "Cn1c(-c2ccccc2Cl)cnc1NC(=O)c1ccnc(Cl)c1", "O=C(NC1CCN(c2ncc(Cl)cn2)CC1)c1ncccc1Cl", "O=C(Nc1nsc2ccccc12)c1ccc(N2CCCC2)nn1", "Cn1[c]c(C(=O)N2CCC(CCCc3ccccc3)CC2)cn1", "CC(C)[C@@H](O)CNC(=O)c1cnn([C@@H]2CCC[C@@H](C)C2)c1", "O=C(N[C@@H]1CC[C@H](F)C1)c1csc(-c2ccc(Cl)cc2)n1", "O=C(Nc1nc2ccccc2s1)N1CCC[C@@H](c2nn[n-]n2)C1", "Cc1nnc(NC(=O)N2CC[C@@](C)(c3cccnc3)C2)s1", "Cc1nnc(-c2cccc(NC(=O)c3cnn(C)n3)c2)s1", "CSc1ccc(C(=O)N2CCN(c3nccc(C)n3)CC2)cc1", "NC(=O)[C@@H]1CCCN(C(=O)c2nnc(C3CCCCC3)s2)C1", "O=C(NC1CCN(c2ncc(Cl)nc2Cl)CC1)C1CCCCC1", "O=C(CC1CCCC1)N1CCN(C(=O)c2cnccn2)CC1", "C[C@H]1CCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)nn1", "C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCC(=O)N(C2CCCC2)C1", "Cc1nnc(-c2ccc(NC(=O)c3nnn(C)n3)cc2)s1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "Clc1ccc(NCc2ccc(N3CCOCC3)cc2)cc1Cl", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "Clc1ccc(N2CCCC2)cc1", "SCC[NH+]1CCOCC1", "O=C(Nc1ccc(Cl)cc1)c1ccn(-c2ncc(Cl)s2)n1", "CCN1CCN(c2nnc(-c3ccc(-c4nn[n-]n4)cc3)s2)CC1", "O=C(c1ccc(-c2nn[n-]n2)cc1)N1CC[NH+](C2CSC2)CC1", "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "Cc1nnc(N2CCN(C(=O)c3ccc(C(C)C)cc3)CC2)s1", "Cc1nnc(NC(=O)[C@@H]2CCCC[C@@H]2c2nnc(C)s2)s1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cc1ncc(C(=O)N2CCN(Cc3nnc(C)s3)CC2)s1", "Cc1nnc(CN2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "Cc1nc(C)nc(N2CCC(OCc3ccccc3)CC2)n1", "Cc1nnc(Nc2ccc(-c3ccc(C(=O)[O-])s3)cc2)s1", "O=C(Nc1ccc(C(F)(F)F)cc1)c1ncc(Cl)cc1Cl", "O=C(c1cccnn1)N1CCCCC1", "O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(-n2cncn2)c(Cl)c1", "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cn1", "Cc1nnc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "O=C(Nc1ccc(N2CCCCC2)nc1)c1ncc(Cl)cc1Cl", "C[NH+]1CCN(c2ccccc2Cl)CC1", "O=CN1CCN(c2nc3ccccc3s2)CC1", "O=C(Nc1nc2ccccc2s1)c1nnc(-c2ccccn2)s1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)cn1", "Cc1[nH]c2ccccc2c1C(=O)NCc1ccc(Cl)cn1", "Cc1nnc(N2CCC[C@H]2NC(=O)c2ccc(Cl)nc2)s1", "Cc1nnc(NC(=O)c2cn(C)nc2-c2ccncc2)s1", "Cn1ncc(C(=O)N[C@@H]2CC[C@@H](c3ccc(Cl)cc3)C2)n1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)[C@@H]1CCC[C@H](F)C1", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1cccnc1F", "O=C(c1ccc(-c2nnc3ccccn23)cc1)N1CCS(=O)(=O)C1", "c1cnc(N2CC[NH+](Cc3ccc(N4CCCC4)nc3)CC2)nc1", "Cc1nnc(NCc2nc3ccccc3s2)n1C1CCCC1", "Cc1nnc(C(=O)Nc2cccc(-c3nnc(C)s3)c2)s1", "Cc1nc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)nn1C", "O=Cc1csc(-c2ccc(Cl)cc2)n1", "Cn1ccnc1[C@H]1CCCN1C(=O)Nc1nc2ccccc2s1", "Cc1nnc(-c2ccc(C(=O)N[C@@H]3C[NH2+]C3(C)C)cc2)s1", "Cc1nnc(NC(=O)Cc2ccc(SC(F)(F)F)cc2)s1", "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1cnc(Cl)cn1", "O=C(c1ccc(Nc2ncccn2)cc1)N1CC2CCCC2C1", "O=C(N[C@@H]1CCN(C2CCCCC2)C1=O)c1ccc(Cl)nc1", "O=C(c1ccc(Cl)nn1)N1CCN(C(=O)C2CCCC2)CC1", "Cc1cnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "NC(=O)c1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1", "CC(C)C(=O)N1CCNCC1"], "t_gen": 40.777, "t_surrogate": 0.0, "t_oracle": 40.777, "t_ddpp": 4.93, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3150, "cumulative_ddpp_steps": 6300, "wall_sec": 5896.115, "elapsed_sec": 45.707}
{"epoch": 126, "f_star": 0.9744882583618164, "n_oracle_calls": 15748, "epoch_fa_scores": [-0.6750629544258118, -0.05176270753145218, -0.7726173996925354, -0.5381736159324646, -0.605167031288147, -1.5758631229400635, -0.35665541887283325, -1.0868756771087646, -0.6852492094039917, -0.9432324767112732, -1.2484923601150513, -0.8455384373664856, -0.6053346991539001, -0.48877567052841187, -1.5053824186325073, -0.6210227608680725, -0.5601297616958618, -0.7311838269233704, -1.1428076028823853, -0.6132521629333496, -0.7515676021575928, -0.9795130491256714, -0.11805500835180283, -0.3331466019153595, -0.436933696269989, -0.42502719163894653, -1.3864545822143555, -0.6152293086051941, -0.7539600133895874, -0.906139075756073, -0.3742213249206543, -0.7986413240432739, -0.8273276090621948, -0.8659323453903198, -1.108572006225586, -1.1953157186508179, -0.36352983117103577, -0.6302903294563293, -0.6686179041862488, -0.6461330652236938, -1.0172860622406006, -1.0066039562225342, -0.4736517369747162, -0.3523537218570709, -0.7876507639884949, -0.8047148585319519, -0.6775460839271545, -0.5637660026550293, -0.717915415763855, -0.5858718752861023, -0.8332895636558533, -0.8100903630256653, -1.0712846517562866, -0.9384281039237976, -1.2336783409118652, -0.754507839679718, -0.2559197247028351, -0.21047693490982056, -0.6752212643623352, -0.3218836188316345, -0.5698724389076233, -0.5051937103271484, -0.48193424940109253, -0.4687323570251465, -1.1194413900375366, -0.5498266220092773, -0.8346337676048279, -1.0795515775680542, -0.6572719216346741, -0.9269757866859436, -0.3446652889251709, -1.043233036994934, -0.5978342890739441, -0.6280480623245239, -0.3259761333465576, -0.46171385049819946, -0.369752436876297, -0.3905394673347473, -0.41985705494880676, -0.29317784309387207, -0.6481002569198608, -0.5436713695526123, -0.30704212188720703, -0.7498054504394531, -0.4405299723148346, -0.6176049113273621, -0.8758198022842407, -0.6970484852790833, -1.2340720891952515, -1.1677582263946533, -1.5413256883621216, -0.8985735177993774, -1.3459906578063965, -0.9901357293128967, -0.8576322197914124, -0.9755538105964661, -0.12251265347003937, -0.001824595732614398, -0.32103231549263, -0.32424747943878174, -0.33282744884490967, -0.661994218826294, -0.8901407122612, -0.7967965006828308, -0.4020838737487793, -0.5303005576133728, -0.4749608337879181, -0.458896279335022, -0.7431668043136597, -0.36812683939933777, -0.2863927483558655, -0.7144629955291748, -1.6480250358581543, -0.5733286142349243, -0.6994802355766296, -0.5544297695159912, -0.8089525699615479, -0.44129467010498047, -0.4979473948478699, -0.7235807776451111, -1.055038332939148, -0.7044724225997925, -0.32277098298072815, -0.3218522071838379], "epoch_fa_smiles": ["C[C@H]1CN(c2ncc(C(=O)Nc3ccc(Cl)cc3)nn2)C[C@H](C)O1", "Cc1nc(NC(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)sc1Br", "C[C@@H]1[C@@H](N(C)C(=O)NCc2ccc(Br)cn2)CCC[NH+]1C", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC(Oc2ccc(Cl)cn2)CC1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CC[NH+](Cc2ccccn2)CC1", "O=C(CCNCC1CC(F)(F)C1)Nc1cccnc1", "O=C(Nc1cc2ccc(Cl)cc2s1)N1CCN(c2ncccc2Cl)CC1", "CC(C)(C[NH+]1CC(NC(=O)c2cnns2)C1)C1CC1", "O=C([C@@H]1C[C@H]1c1ccccc1)N1CCN(c2cc3ccccc3s2)CC1", "CCc1cccc(NC(=O)[C@@H]2CCN(c3ccccc3Cl)C2)n1", "CC([NH3+])CNC(=O)c1ccc(Cc2ccc(Cl)cc2)cc1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccc(Cl)cn3)C[C@@H]2C)cc1", "C[C@@H](NC(=O)N1CCC[C@H]1C1CC1)c1ccc(Cl)cc1Cl", "CCc1nnc(NC(=O)C2CC[NH+](c3ncccc3Cl)CC2)s1", "O=C(C[NH+]1CCN(c2ccccn2)CC1)NCC1CCCCC1", "O=C(Nc1cnc2cc(Cl)ccc2n1)N1CCC(c2ccccc2)CC1", "Cc1ccc2cc(-c3noc(Cc4ccc(C(C)C)cc4)n3)sc2c1", "O=C(NCc1nnc(-c2cccs2)s1)c1ccc(Cl)cn1", "Cn1nc(C(=O)NCc2ccsc2)c(-c2ccccc2)n1", "C[C@@H]1CCCN(C(=O)c2ccc(Cc3nc4ccccc4n3C)cc2)C1", "Cc1ccc(C(=O)NCCNc2ccc(Cl)cc2Cl)nn1", "CC(C)NC(=O)N(C)c1ncc(Cl)cc1Cl", "Cc1nc(C(=O)N2CCCN(c3nnc(C4CC4)s3)CC2)sc1C", "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2ncc(Cl)cn2)CC1", "O=C(Nc1ccnc2ccc(Cl)cc12)N1CCN(c2ncccn2)CC1", "Cc1nnc(C(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)s1", "O=C(NC1CCN(Cc2ccccc2)CC1)c1cncnc1O", "N#Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)cc1", "C[C@@H]1CCCCN1c1ccc(C(=O)NCc2nnnn2C)cc1", "COCc1ccc(N2CC[NH+](Cc3nnc(C)s3)CC2)nc1", "Cc1nc(-c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)nn1C", "C[C@H](NC[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc(-c2nn[n-]n2)cc1", "CC(C)c1cccc(NC(=O)c2ncc(N(C)C)cn2)n1", "c1ccc(-c2nnc(NCC3(c4ncccn4)CC3)s2)nc1", "Clc1cccc(CNc2ccc(Cl)c(Cl)c2)c1", "Cc1nc(C(=O)NC2C[NH+](Cc3ccccc3)C2)n(C)n1", "O=C(Nc1cc(Cl)c(F)c(Cl)c1)N1CCN(c2cnccn2)CC1", "O=C(Nc1ncc(Cl)cn1)Nc1nc(C2CCCC2)ns1", "O=C(NC1CCN(c2cccnc2)CC1)c1ccc2cc(Cl)ccc2n1", "Clc1ccc(C[NH2+]Cc2nnc(C3CCCCC3)s2)c(Cl)c1", "C[C@@H](NC(=O)c1ccc(N2CCCCC2)nc1)c1cnccn1", "Cc1nnc(CNC(=O)[C@@H]2CCO[C@@H]2C2CCCCC2)s1", "Cc1cc(C(=O)N2CC[NH+](C(C)C)CC2)nn1-c1ccc(Cl)cc1", "O=C(Nc1cccc(-c2nnc3ccccn23)c1)c1ccc(Cl)cc1Cl", "CC(C)Oc1ccc(C(=O)Nc2ncc(Cl)cc2Cl)cc1", "CC(C)c1ccc(NC(=O)Nc2ncc(Cl)cc2Cl)cc1", "O=C(NCc1csnn1)c1ccc(-c2nn[n-]n2)c(Cl)c1", "O=C(c1ccc(Cl)cn1)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1", "CSc1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)cc1", "Cn1nnnc1-c1ccc(NC(=O)Nc2nccnc2Cl)cc1", "O=C(NCc1cncnc1Cl)c1ccc(N2CCCCC2)nc1", "O=C(NCc1cccnc1Cl)[C@@H]1C[C@H]1c1ccc(Cl)cc1", "O=C(NCCc1ccncc1)c1cnc(N2CCSCC2)nc1", "C[C@H](NC(=O)c1ccc(-c2ccccc2)nn1)c1ncccn1", "O=C(NCC1C[NH+]([C@@H]2CCCOC2)C1)c1ccc(Cl)cn1", "Cc1cnc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)[C@@H](C)C2)cn1", "O=C(c1nc2ccccc2s1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "CC(C)(C)c1nnc(N2CCN(C(=O)c3ncc(Cl)cn3)CC2)s1", "O=C(Cc1ccccc1Cl)N1CCN(C(=O)c2ccc(F)cn2)CC1", "CC(C)(C)c1nnc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)s1", "Cc1nnc(C(=O)N2CCN(c3cccc(-c4ccncc4)c3)CC2)s1", "CC(C)c1nnc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)s1", "CCc1ccc(C(=O)N2CCN(c3nnc(CC)s3)CC2)nn1", "O=C(c1ccc(Cl)cn1)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1", "C[C@H]1CCCC[C@H]1C(=O)N[C@@H]1CCC[NH+](Cc2cncnc2)C1", "O=C(Nc1ccc2nc(Cl)ncc2c1)N1CCN(c2ccccn2)CC1", "O=C(NC[C@@H]1CCCN(c2ncccn2)C1)c1ncccc1Cl", "O=C(Nc1ccccc1Cl)N[C@H]1CCCN(c2ncccn2)C1", "CC(C)N(C)c1nccc(NC(=O)c2ccc(Cl)nc2)n1", "CC(C)c1nccc(C(=O)N[C@@H]2CCO[C@@H](C(C)C)C2)n1", "Clc1cnc(N2CCN(Cc3ccc(-c4ccccc4Cl)nc3)CC2)nc1", "CC(C)C(=O)N1CCN(C(=O)Cc2cccc(C(C)C)c2)CC1", "Cc1csc(CC(=O)N2CCN(C(=O)c3ccc(Cl)s3)CC2)n1", "O=C(Cc1nnc(-c2ccccn2)s1)N1CCN(c2ccccn2)CC1", "CC(C)(C)c1nnc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)s1", "Cc1ccc(C(=O)N2CCN(c3nnc(C(C)(C)C)s3)CC2)nc1", "Cc1csc(N2CCN(C(=O)c3ccn(-c4ccccc4Cl)n3)CC2)n1", "CC(C)(C)c1nnc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)s1", "Cc1ccc(C(=O)N2CCN(c3nnc(C(C)(C)C)s3)CC2)nn1", "CC(C)(C)c1nnc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)s1", "CCc1nnc(N2CCN(C(=O)c3ccc(SC)cc3)CC2)s1", "CCc1nnc(N2CCN(C(=O)c3cccnc3CC)CC2)s1", "Cc1nnc(N2CC[NH+](Cc3nnc(-c4ccc(Cl)cc4)s3)CC2)s1", "Cc1nnc(CNC(=O)N2CCC[C@@H](c3nn[n-]n3)C2)s1", "CC(C)C(=O)N[C@@H](C)c1ccc(-c2nnc3ccc(Cl)cn23)cc1", "C[C@@H](C(=O)Nc1ccc2nnc(-c3ccccc3)n2n1)C1CCCCC1", "CC[NH+]1CCN(C(=O)c2nnc(-c3ccc(OC)cc3)s2)CC1", "NC(=O)C(=O)Nc1ccc(Sc2nc3cc(Cl)ccc3s2)cc1", "CC(=O)N1CCC[C@@H](CNC(=O)c2ccc(Cl)nc2)C1", "C[NH+](C)Cc1ccc(C(=O)N2CCC[C@H]([NH+](C)C)C2)cc1", "O=C(NCCc1ccc(O)cc1)N1CC[NH+](C2CC2)CC1", "C[C@H](NC(=O)c1ncccc1-c1ccccc1Cl)[C@@H]1CCCO1", "CC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C(C)C)cc1", "O=C(Nc1ccc(Cl)nc1)C(=O)Nc1ccc2c(c1)CCCO2", "O=C(NCc1ccncn1)c1ccc(N2CCCCC2)nc1Cl", "O=C(Nc1ncc(C[NH+]2CCCCC2)cc1Cl)c1ccccn1", "O=C(Nc1nc2ccc(Cl)cc2s1)N1CCN(c2ncccc2Cl)CC1", "Cc1nnc(CN2CCN(C(=O)c3cc(Cl)c(Cl)cc3Cl)CC2)s1", "CC(C)(C)c1nnc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)s1", "CC(C)(C)c1nnc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)s1", "O=C(c1nnc(-c2ccccn2)s1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(Cc1ncccn1)N1CCN(c2nnc(-c3ccccc3)s2)CC1", "Cc1ccc2cc(NC(=O)N3CCC[C@@H](c4ccccc4)C3)ccc2n1", "Cc1nnc(C2CCN(C(=O)NCc3cnns3)CC2)s1", "O=C(c1cc(F)cc(F)c1)N1CC[NH+](Cc2nc3ccccc3s2)CC1", "CC(C)(C)c1noc(C2CCN(C(=O)c3ccnc(Cl)c3)CC2)n1", "Cc1nnc(CN2CCN(c3nnc(-c4ccc(Cl)cc4)s3)CC2)o1", "Cc1nnc(CCN2CCN(C(=O)c3nccc4ccccc34)CC2)s1", "C[C@H]1CCN(C(=O)CN2CCN(C(=O)c3ccc(Cl)s3)CC2)C1", "Cc1nsc(N2CCN(C(=O)c3cccc(C(F)(F)F)n3)CC2)n1", "Cn1ncc(C(=O)N2CCN(c3ccccc3Cl)CC2)c1-c1nccs1", "O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)nn2)CC1", "CNC(=O)CN1CCC(c2cccnc2)CC1", "CCc1nnc(NC(=O)N2CCN(c3ncccc3Cl)CC2)s1", "Cc1ccc(C(=O)N2CCN(C(=O)Cc3ncccc3Cl)CC2)cn1", "CC(C)(C)c1nc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)no1", "CC(C)c1nnc(C[NH2+][C@@H]2CCC[C@@H](c3ccccn3)C2)s1", "CC(C)(C)OC(=O)N1CCC(c2nnc3cc(Cl)ccc3n2)CC1", "CC(C)c1cccc(N2CCN(C(=O)c3nc4ccccc4s3)CC2)c1", "CCCCc1nnc(NC(=O)c2cccc(-c3nn[n-]n3)c2)s1", "[NH3+][C@@H]1CCCC[C@H]1CNC(=O)c1ccc(-c2cnccn2)cc1", "Cc1nnc(CNC(=O)c2ccc(-c3nn[n-]n3)nc2)s1", "CC(C)c1ccc(N2CCN(C(=O)c3nc4ccccc4s3)CC2)nn1", "Cc1ccc(C(=O)N2CCN(c3nnc(C(C)(C)C)s3)CC2)nn1"], "t_gen": 43.065, "t_surrogate": 0.0, "t_oracle": 43.065, "t_ddpp": 5.247, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3175, "cumulative_ddpp_steps": 6350, "wall_sec": 5944.428, "elapsed_sec": 48.312}
{"epoch": 127, "f_star": 0.9744882583618164, "n_oracle_calls": 15872, "epoch_fa_scores": [-0.5218686461448669, -0.6694007515907288, -1.9553358554840088, -1.6592293977737427, -1.3665763139724731, -1.011875033378601, -0.7208690643310547, -0.8474651575088501, -0.5468805432319641, -1.363492727279663, -0.816848874092102, -0.6905182003974915, -0.8648754954338074, -0.4536476731300354, -1.1200543642044067, -0.4826928377151489, -1.6059658527374268, -2.043942451477051, -1.0243595838546753, -1.5929210186004639, -1.2051546573638916, -0.6331785321235657, -1.0130609273910522, -1.616215705871582, -0.6033305525779724, -0.9695581793785095, -0.9971022605895996, -0.491191029548645, -0.9359935522079468, -0.6970561742782593, -1.9906024932861328, -0.9905890822410583, -0.9437447786331177, -0.6966322064399719, -1.1837613582611084, -1.6863868236541748, -0.6271378993988037, -0.809631884098053, -0.5484848022460938, -0.9240752458572388, -1.1002719402313232, -1.0858808755874634, -0.7457402944564819, -0.6407833695411682, -0.3093661069869995, -0.9777199625968933, -1.0464726686477661, -0.9606389999389648, -0.7221827507019043, -0.6060701012611389, -0.7336281538009644, -0.5934758186340332, -1.5503133535385132, -1.9553383588790894, -1.0921316146850586, -0.5818644762039185, -1.7797199487686157, -1.6797362565994263, -1.717868685722351, -1.7616056203842163, -1.6742619276046753, -0.8988628387451172, -0.5423125624656677, -0.7698012590408325, -0.994698166847229, -0.8739532828330994, -1.2900311946868896, -1.0305068492889404, -1.955447793006897, -2.5206708908081055, -1.5012608766555786, -1.0963984727859497, -1.0582460165023804, -0.8567095398902893, -0.7367737889289856, -0.7754086852073669, -0.528385579586029, -0.5599823594093323, -0.6434750556945801, -0.6501139402389526, -0.7246021032333374, -0.8902178406715393, -0.7523103356361389, -0.5434155464172363, -0.6917629241943359, -0.8332979679107666, -0.7919856309890747, -0.7310597896575928, -0.5388998985290527, -0.6946170330047607, -1.0300488471984863, -0.691046416759491, -0.45552462339401245, -0.8883949518203735, -1.184598684310913, -1.132943868637085, -0.8223280310630798, -1.0495173931121826, -1.8647080659866333, -0.8105413317680359, -0.05359705910086632, -0.9202157258987427, -0.7593441009521484, -0.7093017101287842, -0.8951506018638611, -0.25205203890800476, -0.7981639504432678, -1.1902662515640259, -2.043943405151367, -2.04394268989563, -2.043943166732788, -1.9874333143234253, -0.4881414473056793, -0.6082505583763123, -0.7123055458068848, -0.8974107503890991, -1.3238115310668945, -1.4476170539855957, -1.8578259944915771, -1.555460810661316, -1.5543659925460815, -2.5206708908081055, -0.8419389128684998, -1.1479907035827637], "epoch_fa_smiles": ["Cc1nc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)n[nH]1", "O=C(Nc1cc(Cl)ccc1Cl)N1CCC([NH+]2CCCCC2)CC1", "Cc1ccc(Cl)cc1", "CCCC(C)OC(=O)NCCc1ccc(Cl)cc1", "Cc1nn(-c2ccc(Cl)cc2)cc1N", "CC(C)c1ccc(C(=O)N2CCC[C@@H](c3ccncc3)C2)cc1", "O=C(Nc1ccccc1Cl)[C@@H]1CCCN(c2ncc(Cl)cn2)C1", "CSc1ccc(C(=O)N2C[CH-]N(c3ccc(Cl)nc3)CC2)cc1", "OC(Cc1ccc(Cl)cc1)=NC1CCN(Cc2ccc(Cl)cc2Cl)CC1", "OC(Cc1cccnc1)=NCc1ccc(Cn2cnnn2)cc1", "NS(=O)(=O)c1ccc2[nH]cc(C(=O)N3CC3c3ccccc3)c2c1", "O=C(Nc1cccc(-c2ccccn2)c1)c1ncc(Cl)cc1Cl", "COc1cc(C(=O)N2CCN(c3nccc(C)n3)CC2)ccn1", "O=C(Nc1ncccc1Cl)c1cnc(-c2ccc(Cl)cc2)nn1", "CSc1ccc(C(=O)NCCc2ncncc2Cl)cc1", "O=C(NCCc1ccc(Cl)cc1)c1c(Cl)cc(Cl)cc1Cl", "CSc1ccc(N2CCN(C=O)CC2)nc1", "Clc1ccccc1", "Cc1cnc(CN2CC[NH+](CCc3ccc(Cl)cc3)CC2)s1", "NS(=O)(=O)c1ccc(CCNCc2ccccc2)cc1", "C[C@H]1CN(C(=O)N2CC[NH+](Cc3ccccc3)CC2)CCCS1", "O=C(Nc1nc2cnccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(c1ccc(C(O)=N[C@H]2C[C@@H]2c2ccccc2)cc1)N1CCCC1", "c1ccc(Cc2nncn2-c2ccccc2)cc1", "O=C(c1ccc(Cl)nc1Cl)N1CC[NH+](CCC2CCCC2)CC1", "CC(C)c1cccc(CC(=O)N2CC[NH+](C(C)C)CC2)n1", "Clc1ccc2oc(CCNc3ccc(C4CC4)cc3)nc2c1", "O=C(Cc1ccc(Cl)cn1)N1CCC(c2ccc(Cl)c(Cl)c2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "Cc1nc(-c2ccc(NC(=O)c3nnc(C)s3)cn2)cs1", "CC(C)c1ccccc1", "O=C(c1ccnc2cccnc12)N1CC[NH+](CCC2CC2)CC1", "CC(C)c1ccc(C(=O)N[C@H]2CC[S+]([O-])[C@@H](C)C2)cn1", "Nc1nccnc1NC(=O)c1ccc(-c2ccc(Cl)cn2)cc1", "Cc1nnc(C)n1-c1ccc(Cl)cc1", "C=C(C#N)C(C=O)c1cccc(Cl)c1", "Cc1cc(Cl)ccc1NC(O)=NCC1CCN(c2ccc(Cl)cn2)CC1", "c1cc(C2CCN(CCn3cnnn3)CC2)ccc1-c1nn[n-]n1", "O=C(Nc1ncc(N2CCCCC2)cc1Cl)c1ccc(Cl)nc1", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "O=C(c1ccc(Cl)cn1)N1CCC[C@H](CC[NH+]2CCOCC2)C1", "C[NH+]1CCN(CCNC(=O)Cc2ccc(Cl)cc2Cl)CC1", "CCOc1cccc(N2CCN(c3nc4ccccc4s3)CC2)n1", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ncccc2Cl)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(c2ncc3cc(F)ccc3n2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3Cl)cc2)CC1", "Cc1ccc(C(=O)N2C=C(c3ccc(-c4ccccc4)cc3)C2)cc1", "[NH3+]CC[C@@H]1CCCN1C(=O)c1ccc(-c2cccc(Cl)c2)cc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "O=C(Nc1nc2cccnc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1ccc(Cl)nn1", "Cc1cnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "[c]1[c]c(C2CC2)ccc1[N+]CCSc1ccccc1", "Cc1ccc(Cl)cc1", "O=C(N[C@H]1CC12CCCCC2)c1cnc(-c2ccccn2)nc1", "CSc1cccc(C(=O)N2CCN(c3nnc(C)n3C)CC2)c1", "CN1CCCc2nncn2C1", "CN1CCCC1c1ccc(Cl)cc1", "OC(=Nc1cccnc1)N1CCNCC1", "Clc1ccc(-c2nnco2)cc1", "Clc1cccc(N2CCNCC2)n1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1", "Cc1ncc(C(=O)Nc2cccc(-c3nnc(C)s3)n2)s1", "O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(Cl)nn1", "CCSc1ccc(C(=O)Nc2nnc(C)s2)cn1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)nn1", "C[C@@H]1Cc2cc(C(=O)NCC[NH+]3CCSCC3)ccc2O1", "O=C(c1ncccn1)N1CCN(CCc2ccc(Cl)cc2)CC1", "Cc1cccc(Cl)c1", "C", "CC(C)(N)C(=O)Nc1ccc(CCC2CCCCC2)cc1", "O=C(N1CCOCC1)N1CC[C@H]2CC[NH+](CCC3CC3)C[C@H]2C1", "O=C(Nc1ccc2oc(C3CCCC3)nc2c1)c1cccnc1", "O=C(NC1(c2ccc(Cl)cn2)CCC1)c1ccc(Cl)cn1", "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ncccc1Cl", "O=C(Nc1ncc(Cl)cc1Cl)c1cccc(-c2ccccc2)c1", "Cc1nn(-c2ccccc2)nc1C(=O)Nc1ccc(Cl)cc1Cl", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(N[C@@H]1CC[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)nn1", "Cc1nnccc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1nc(-c2cccc(NC(=O)c3nnc(C)s3)c2)co1", "O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1nncs1", "Cc1nnc(NC(=O)c2cnc(-c3cccc(Cl)c3)s2)s1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)nn1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "O=C(Nc1ncc(-c2ccccc2Cl)cn1)c1cccc(Cl)c1", "Cc1nnc(N2CC[C@@H](NC(=O)c3cccc(Cl)c3)C2)s1", "Cn1c(NC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nnc(C[C@H]2CCCN2C(=O)c2ccc(Cl)cc2)s1", "Cn1cc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cn1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "Cc1nnc(C(=O)Nc2nnc(-c3ccnc(Cl)c3)s2)s1", "O=C(c1ccc(-c2ncncn2)cc1)N1CC[NH+](C2CC2)CC1", "CN1CCCN(C(=O)c2ccc(Oc3ccccn3)cn2)CC1", "C[C@@H]1CCC[C@@H](NC(=O)c2ccc(N3CCCC3=O)cc2)C1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](CCC2CCCCC2)CC1", "Clc1ccc(CC[C@H]2CCCN2Cc2ccc(Cl)cc2)cc1", "O=CCc1ccc(Cl)cn1", "Cc1nnc(CCOC2CCN(c3ccc(Cl)cn3)CC2)s1", "O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "O=C(c1cncc(F)n1)N1CCC(Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ncc(Cl)cc1Cl", "CC(=O)C1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "C[C@@H]1CN(C(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cn2)CC[NH+]1C", "O=C(Nc1cccc(N2CCNC2=O)c1)c1ccc(Cl)nn1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "Clc1ccccc1", "Clc1ccccc1", "Clc1ccccc1", "Cc1cccc(Cl)c1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1cncc(Cl)n1", "C[C@H]1CCCN(c2cncc(NCc3nc4ccccc4s3)n2)C1", "C[C@@H]1CCCC[C@H]1NC(=O)c1cncc(-c2cccc(Cl)c2)n1", "O=C(c1ccc(C2CC2)nn1)N1CCN(c2ccccc2)CC1", "Cc1nc(=O)n(C)c2ccccc12", "Cc1nc(-c2ccc(Cl)cc2)cs1", "Clc1ccccc1Cl", "Cc1nc(C)c(-c2ccccc2)s1", "Cc1ccc(-c2cccc(Cl)c2)nn1", "C", "O=C(Cc1n[nH]c2ccccc12)NCc1cncc(Cl)n1", "O=C(c1ccc(Cl)cn1)N1CC[NH+](CC[C@@H]2CCCCO2)CC1"], "t_gen": 42.976, "t_surrogate": 0.0, "t_oracle": 42.976, "t_ddpp": 5.096, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3200, "cumulative_ddpp_steps": 6400, "wall_sec": 5992.5, "elapsed_sec": 48.072}
{"epoch": 128, "f_star": 0.9744882583618164, "n_oracle_calls": 15996, "epoch_fa_scores": [-0.6530148386955261, -1.1682013273239136, -0.7153571248054504, -0.16389334201812744, -0.40555548667907715, -0.22688424587249756, -0.651883602142334, -1.773508071899414, -0.7420925498008728, -1.1366353034973145, -0.18546974658966064, -0.4427010416984558, -0.3012833297252655, -0.18131929636001587, -1.098956823348999, -0.5372094511985779, -1.2796118259429932, -0.8031733632087708, -1.5650808811187744, -0.296303927898407, -0.14037057757377625, -0.13348332047462463, -1.4362208843231201, -0.7730008959770203, -1.964246392250061, -0.8378961086273193, -1.0991244316101074, -0.20238018035888672, -0.5899662971496582, -0.297468900680542, -0.48272567987442017, -1.0152384042739868, 0.1295214295387268, -0.2941185534000397, -0.29442960023880005, -1.050297737121582, -0.2593143880367279, -1.8044096231460571, -0.6605398654937744, -1.0139657258987427, -0.6335832476615906, -1.0600029230117798, -0.5027684569358826, -0.4075389504432678, -0.33301305770874023, -0.24818304181098938, -0.2564188838005066, -0.766559362411499, -0.6171526908874512, -1.7566592693328857, -0.38488835096359253, -0.43740716576576233, -0.3814186751842499, -0.6471627950668335, 0.045450810343027115, -0.35607853531837463, -0.6763196587562561, -0.48466771841049194, -0.1378103345632553, -0.3159213066101074, -1.767760992050171, -0.9625514149665833, -0.13727274537086487, -0.29842621088027954, -0.4770691990852356, -0.4074927270412445, -1.0575129985809326, -0.29880771040916443, -0.9516923427581787, -1.0841869115829468, -0.4440516531467438, -1.009246587753296, -1.8578304052352905, -0.37610191106796265, -0.4574301242828369, -1.7927461862564087, -0.28918951749801636, -0.2944861352443695, -0.29057466983795166, -0.5059657096862793, -0.29449892044067383, -2.5206708908081055, -0.558102011680603, -0.6187618970870972, -0.5560288429260254, -1.6918866634368896, -1.4179725646972656, -0.3848728537559509, -0.9601572155952454, -1.586225152015686, -1.095461368560791, -0.8212574124336243, -1.3853600025177002, -0.708010733127594, -0.5963992476463318, -0.298673152923584, -0.4780369997024536, -0.1655634343624115, -0.29249951243400574, -0.29783523082733154, -0.14478975534439087, -0.4288792908191681, -0.2953123450279236, -0.3626030385494232, -0.29436782002449036, -0.4930304288864136, -0.8881881833076477, -0.6337926387786865, 0.20115338265895844, -0.6546411514282227, -0.8410767912864685, -0.4069313704967499, -0.8342640995979309, -0.25760215520858765, -0.8035069704055786, -0.13398373126983643, -0.6803735494613647, -0.24421001970767975, -0.6600660085678101, -0.44490376114845276, -0.1711747795343399, -0.9372314214706421, 0.043682169169187546, -1.303955078125], "epoch_fa_smiles": ["Cc1nc2sc(C(=O)Nc3cccc(C(C)C)c3)cn2n1", "O=C(Nc1ccc(N2CCCCC2)nc1)[C@@H]1CCCC12CCC2", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ncccc2[nH]1", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cn1", "O=C(c1ccc(Cl)cc1)N1CCN(c2nc(O)c3ccccc3n2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1Cl)c1ccc(Cl)cn1", "CC(=O)N1CCN(C(N)=O)CC1", "Clc1ccc(C[NH2+][C@@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)cc1", "CC(=O)N1CCN(C(=O)[C@@H]2CCC[C@H]2c2ccccc2)CC1", "Cc1ccc(-c2nnc3c(n2)CCN(C(=O)c2cccc(Cl)c2)C3)cc1", "Cn1cnnc1C1(C)CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "O=C(Cc1ccc(Cl)cc1Cl)N1CC[C@@H](c2ccc(Cl)c(Cl)c2)C1", "CN(C)c1ccc(C(=O)N2[CH-]CN(c3ccccn3)CC2)cc1", "O=C(c1cc(Cl)cc(Cl)c1)N1CCN(c2cccc(Cl)c2)C1=O", "C[NH+]1CCC(CNc2ccc(-c3ccc(Cl)cc3)cc2)CC1", "O=C(NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1", "CC(=O)c1ccc(Cl)c(Cl)c1", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Clc1ccc(-n2cccn2)cc1Cl", "CC(C)[C@@H]1CCC[NH+](CC(=O)Nc2ccc(Cl)c(Cl)c2)C1", "O=[SH](=O)c1cccs1", "CC(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1", "Clc1ccc(C[NH+]2CCC[C@@H](Cc3ccccc3)C2)cc1Cl", "Clc1ccc(-c2noc(-c3noc(-c4ccc(Cl)c(Cl)c4)n3)n2)cc1", "CCn1c(S)nnc1-c1ccc(-c2nnc(C3CC3)o2)cc1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ncc(Cl)cn2)CC1", "O=C(Cc1ccc(F)cn1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Cc1nc(N2CC[NH+](C)CC2)sc1NC(=O)Cc1ccccc1", "Cn1c(C(=O)c2ccc(Cl)c(Cl)c2)cnc1-c1ccc(Cl)c(Cl)c1", "C[C@H]1CN(C(=O)c2ccc(Cl)cc2)CCN1c1ccc(Cl)c(Cl)c1", "C[C@@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)c1ccc(Cl)c(Cl)c1", "Clc1ccc(C[C@H]2CCCN(Cc3ccccc3)C2)cc1Cl", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "COc1ccc(C=O)cc1Cl", "Clc1nc(NCc2cccnc2)c(-c2ccccc2)nc1Cl", "COc1ccc(C(=O)N2CC[C@H](c3ccccc3)[C@@H](C)C2)cn1", "C[C@@H]1CN(C(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C[C@H](C)O1", "C[C@H]1CN(c2ccc(NCc3ccc(Cl)cc3)nn2)CCO1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)C1=O", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)C1=O", "O=C(c1ccc(Cl)c(Cl)c1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "CSc1ccc(C(=O)N2CCN(c3cncc(Cl)n3)CC2)cc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC(O)(c2ccc(Cl)cc2)CC1", "Clc1ccc(-c2ncon2)cc1", "CC1CN(c2ccc(Cl)cc2)CCN1C(=O)c1ccc(Cl)c(Cl)c1", "O=C(c1ccc(Cl)c(Cl)c1)N1CC(=O)N(c2cccc(Cl)c2)C1", "CC1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "Cc1cc2c(cn1)CN(c1ccc(Cl)c(Cl)c1)C2=O", "Clc1ccc(N2CCN(c3ncnc(-c4ccc(Cl)c(Cl)c4)n3)CC2)cc1", "N#Cc1cccnc1CCC(=O)N1CCC[C@@H]1c1ccc(Cl)c(Cl)c1", "C[NH+]1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](c2ccccc2)C1", "O=C1CN(c2ccc(Cl)c(Cl)c2)C(=O)N1Cc1ccc(Cl)cc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)nn2)CC1", "Cc1ccc(Cl)c(Cl)c1", "CC1(C)C[C@H](C(=O)NCc2ccc(Cl)c(Cl)c2)C[NH2+]1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)C1=O", "N#Cc1ccccc1C(=O)N1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1", "CNc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1", "C[C@H]1CN(C(=O)c2ccc(Cl)cc2)CCN1c1ccc(Cl)c(Cl)c1", "COc1ccc(C(=O)N2CCN(c3ncccn3)[C@@H](C)C2)cc1", "Clc1ccc(SCC2(c3ccc(Cl)cc3)CCCCC2)cc1", "C[NH+]1C[C@H]2CN(C(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)CC[C@H]2C1", "Clc1ccc(OCc2ncccc2Cl)cc1Cl", "Clc1ccccc1Cl", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)C1=O", "O=C(c1ccc(Cl)c(Cl)c1)N1CC(=O)N(c2ccc(Cl)cc2)C1", "O=Cc1ccc(Cl)c(Cl)c1", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "O=C(c1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "C", "O=C(Nc1ncc(Cl)nc1Cl)N1CCC[C@@H](c2ccccc2)C1", "O=C(c1cnc(Cl)nc1Cl)N1CCC(Cc2ccccc2)CC1", "CC(C)(C)CC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "O=CNCc1ccc(Cl)c(Cl)c1", "Cc1cccnc1C(=O)N1CC(C)OC(C)C1", "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)c(Cl)c2)C1=O", "O=C(Cc1cncnc1)N1CCC[C@@H](Sc2ccc(Cl)cc2)C1", "O=C(CS[CH-]c1ccc(Cl)cc1)NC1C[CH-]CC1", "CC(C)(C)[C@H](O)CNC(=O)c1nnc(-c2ccccc2)s1", "CC(C)c1ncc(C(=O)N2CCN(c3cccnc3)CC2)cn1", "C[C@H]1C[NH+](Cc2ccc(Cl)c(Cl)c2)CCO1", "CN(Cc1nc(-c2ccc(Cl)c(Cl)c2)no1)c1ccccn1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)s1", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2cccc(Cl)c2)C1=O", "Cc1nc(-c2ccc(Cl)cc2)ccc1C(=O)c1ccc(Cl)c(Cl)c1", "CC1CN(c2ccc(Cl)cc2)CCN1C(=O)c1ccc(Cl)c(Cl)c1", "C[NH+]1CCN(C(=O)c2ccc(Cl)c(Cl)c2)[C@@H](c2ccc(Cl)cc2)C1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(Cl)cc1Cl", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "CC1(c2ccc(Cl)cc2)CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1", "C[C@H]1CCN(C(=O)c2csc(Cc3ccc(Cl)cc3)n2)C1", "C[C@@H]1CN(C(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C[C@H](C)O1", "N#CCc1nnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccc(Cl)c(Cl)c1", "O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c(Cl)c1", "Clc1ccc(CSc2cccc(N3CCOCC3)n2)cc1Cl", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)C1=O", "Clc1ccc([C@H]2C[C@H]2[NH2+]Cc2ccc(Cl)c(Cl)c2)cc1", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "Clc1ccc(CNc2ccnc(N3CCOCC3)n2)cc1Cl", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1Cl", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CC[C@@H]1c1ccc(Cl)cc1", "O=S(=O)(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc(Cl)c(Cl)c1", "O=S(=O)(N[C@@H](CO)c1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1", "O=C(c1ccc(Cl)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(CCCl)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc1", "Cc1cnc(N2CCN(c3nnc(-c4ccc(Cl)c(Cl)c4)s3)CC2)s1", "Clc1ccc(C[NH+]2CCO[C@@H](Cc3ccccc3)C2)cc1Cl"], "t_gen": 39.668, "t_surrogate": 0.0, "t_oracle": 39.668, "t_ddpp": 4.663, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3225, "cumulative_ddpp_steps": 6450, "wall_sec": 6036.832, "elapsed_sec": 44.331}
{"epoch": 129, "f_star": 0.9744882583618164, "n_oracle_calls": 16120, "epoch_fa_scores": [-0.5639365911483765, -0.8641400933265686, -0.5999467968940735, -0.778784990310669, -1.1441638469696045, -0.7275098562240601, -1.6880608797073364, -2.234684944152832, -0.8294073343276978, -1.258170485496521, -0.7608903646469116, -0.7170676589012146, -0.8378027677536011, -0.5675226449966431, -0.953610360622406, -1.376998782157898, -0.8781728148460388, -1.140762209892273, -0.8409243226051331, -0.8020989894866943, -0.7881494760513306, -1.0376454591751099, -0.7360554337501526, -0.7449402809143066, -0.7668142318725586, -0.7790824174880981, -0.5401572585105896, -1.3066788911819458, -0.8301334381103516, -1.7218860387802124, -0.5618367195129395, -0.9106819033622742, -0.5618258714675903, -0.8369489312171936, -0.9655833840370178, -0.8793497681617737, -0.5396554470062256, -0.37788769602775574, -0.6975753307342529, -0.3868299722671509, -0.7106054425239563, -0.8560236096382141, -0.5704371333122253, -0.6873741745948792, -0.5213178396224976, -1.2940291166305542, -1.0459599494934082, -1.2210595607757568, -1.8043192625045776, -0.7432734370231628, -1.2402656078338623, -0.41576728224754333, -1.0514345169067383, -0.7767524719238281, -0.5211255550384521, -0.9741951823234558, -1.9695831537246704, -0.7323884963989258, -1.1125861406326294, -1.3890811204910278, -0.5940389037132263, -0.7899380326271057, -0.565503716468811, -0.7891321778297424, -1.631833791732788, -0.6320313811302185, -0.899050235748291, -0.8940198421478271, -1.5571900606155396, -0.4029086232185364, -1.0049669742584229, -0.794456958770752, -0.6999168395996094, -0.5330950617790222, -0.7916865348815918, -5.0, -1.142983078956604, -1.3381311893463135, -0.7241947054862976, -0.9234892725944519, -0.9840143322944641, -0.6945278644561768, -0.6435133218765259, -1.0931589603424072, -0.9508814811706543, -1.1568607091903687, -0.35095956921577454, -1.1818251609802246, -0.7434488534927368, -1.6265754699707031, -0.9389204382896423, -0.7822964787483215, -0.6483005285263062, -0.6479992270469666, -1.2593748569488525, -0.7371399998664856, -0.7812178730964661, -0.6399984359741211, -0.9338355660438538, -0.8458533883094788, -0.5465266108512878, -0.8012077212333679, -1.7650645971298218, -1.7658566236495972, -1.3045769929885864, -1.2045972347259521, -1.259785771369934, -1.2592203617095947, -0.5873123407363892, -1.021553874015808, -0.34386590123176575, -1.1341168880462646, -0.7438855171203613, -0.8319159746170044, -0.7339914441108704, -0.333402544260025, -0.6267842054367065, -0.5522021651268005, -1.078399658203125, -0.6335552930831909, -0.8879876136779785, -0.7063837051391602, -0.09664259105920792, -0.8081722855567932], "epoch_fa_smiles": ["CSc1ncc(C(=O)N2CCC[C@@H](c3ccc(C)nn3)C2)cn1", "Cc1nnc(NCc2ccc(N3CC[NH+](C)CC3)cc2)n1C", "Cc1cnc(-c2cccc(C(=O)Nc3ncccc3Cl)c2)nn1", "CC(=O)N1CCN(C(=O)c2nnc(-c3ccccn3)s2)CC1", "Cc1ccc(-c2cnc(C[NH2+][C@H]3CC34CCCOCC4)s2)s1", "Clc1ccc(CNc2ncc(-c3cccc(Cl)c3)nn2)cc1", "Cc1ccc(C[NH+]2CCN(C=O)CC2)nc1", "c1ccsc1", "Cc1nccnc1-c1ccc(C(=O)Nc2ccc(Cl)nc2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(c1nc2ccccc2s1)N1CCN(Cc2nccs2)CC1", "Cc1ncc(C(=O)Nc2cncc(-c3ccccc3Cl)c2)cn1", "CC(C)[NH+]1CC[NH+](Cc2nc(-c3cccc(Cl)c3)no2)CC1", "Cn1nnnc1C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)cc1", "O=C(Cc1ncccc1Cl)Nc1ccc(N2CCCCC2)nc1", "CC1(C)CC[C@](C)(C(=O)NCc2cn3ccccc3[nH+]2)C1", "Cc1ncnc(CNC(=O)N2CCSC3(CCCC3)C2)n1", "O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN=C(O)C1", "O=C(Cc1ccc(Cl)s1)Nc1ccc(-c2nn[n-]n2)nc1", "C[C@H](C(=O)NCc1cc(Cl)ccc1Cl)[NH+]1CCN(C)CC1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)on1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "O=C(Nc1cccc(Cl)c1)Nc1nc2ccc(Cl)cc2s1", "Cc1nc(Cl)n(-c2ccc(NC(=O)c3nn[n-]n3)cc2)n1", "Cc1nnc(-c2ccc(NCc3ccc(Cl)cc3Cl)cc2)o1", "Clc1ccc(Nc2nccc(C[C@@H]3CCCCO3)n2)cc1Cl", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "CC1(C)[CH-]N(C(=O)Nc2ccc(-c3nc[n-]n3)cc2)CC1", "O=C(NCc1ccc([O-])cc1)c1nc2ccc(Cl)cc2s1", "Clc1ccc(C[NH+]2CCNCC2)cc1", "Cc1nc(-c2ccnc(-c3nnc(NC(=O)[O-])s3)c2)n[nH]1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "O=C(Nc1ncncn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Clc1ccc(N2CCC(NCc3ccc(Cl)nn3)CC2)cc1", "CC(C)(C(=O)NC1CCN(c2nccnn2)CC1)C1CC1", "O=C(Cc1ccc(Cl)cc1)NCc1nnc2n1CCCC2", "Cc1nc(NC(=O)c2ccc(-c3nn[n-]n3)cn2)sc1C", "O=C(Nc1ccc(Cl)c(Cl)c1)c1csc(-c2nnsn2)n1", "O=C(Nc1ccc(-c2nnn[nH]2)cn1)c1cc2ccccc2s1", "Clc1ccc(-n2nnnc2SCc2ccc(Cl)cc2Cl)cc1", "Cc1nnc(-c2ccc(CSc3ccc(Cl)cc3Cl)cc2)o1", "C[NH+]1CCN(c2cnc(CNc3cccc(Cl)c3)nn2)CC1", "Cc1cccnc1NC(=O)c1cc(-c2ccc(Cl)cc2Cl)on1", "Cc1nnc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "CCc1nnc(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)s1", "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1[CH-]c1[c-]cccc1", "Cc1cncc(NC(=O)C(=O)Nc2ccc(Cl)nc2)n1", "CC(C)CNC(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(S(N)(=O)=O)c(C)c1", "O=C(C1CC1)N1CCN(Cc2nc3c(s2)CCCC3)CC1", "C[C@H](C(=O)NCc1nncs1)[NH+]1CCC2(CCCCC2)C1", "O=C(Nc1nnns1)c1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1", "C[C@H]1Cc2cc(NC(=O)c3cnn(C4CC4)c3)ccc2O1", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1ccc(Cl)cc1", "O=C(Nc1ncccc1Cl)N1CCN(c2ncc(Cl)cn2)CC1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1cnc(Cl)cn1", "N[C@@H]1CCCC[C@@H]1[NH3+]", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ncccc2s1", "Cc1nnc(-c2ccc(C[NH+]3CCC4(CCC(=O)N4)CC3)cc2)o1", "Cc1nnc(-c2ccc([CH-][NH+]3CC[C@@H](C(=O)[O-])C3)cc2)o1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1F", "Cn1nnnc1CNc1cc(Cl)ccc1N1CC[NH+](C)CC1", "Cc1nnc(CC(=O)Nc2ccc(-n3nnnn3)cc2)s1", "CC1(C)CN(C(=O)NC[C@@](C)(O)c2ccccc2)C1", "O=C(Nc1ccc(Cl)cn1)[C@@H]1CCCN(c2ncccc2Cl)C1", "C[C@@H]1SCCN(C(=O)NC2CCN(c3ccccc3)CC2)[C@H]1C", "O=C(NC1CC[NH+](Cc2nc3ccccc3s2)CC1)[SH]1CCC1", "C[NH+]1CCN(c2ccc(Cl)cn2)CC1", "Clc1ccc(CNc2ccc(-c3ncc(Cl)s3)nc2)c(Cl)c1", "Clc1ccc(C[NH2+][C@@H]2CCO[C@H](c3cccc(Cl)c3)C2)nc1", "Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2cccnc21", "O=C(Nc1ccc(-c2ccccc2Cl)nn1)c1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)nn1", "Cn1cc(C(=O)Nc2ccc(-c3nnn[nH]3)cc2Cl)cn1", "O=C1Nc2nc3ccc1cc3s2", "CC(=O)N1CCC[C@@H](NC(=O)Cc2ccc(Cl)cn2)C1", "O=C(C[NH+]1CCSCC1)NC1(c2ccc(Cl)cc2)CCC1", "Nc1nnccc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)cn1", "Nc1cncc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)n1", "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1nncs1)N1CCC(c2nnc3ccccn23)CC1", "Cn1nc(CNC(=O)c2ccnc(Cl)c2)c2cccnc21", "O=C(NCc1ccc(Cl)c(Cl)c1)C(=O)N1CCCCC1", "COc1cccc(C(=O)N2CCN(c3nccc(C)n3)CC2)c1", "CCC[NH+]1CCN(C(=O)c2cccc(-c3ccccn3)n2)CC1", "Clc1ccc(-c2nsc(CNc3ccc(Cl)cc3Cl)n2)cc1", "C[C@@H]1CC[NH+](CC(=O)NCc2ccc(Cl)c(Cl)c2)C1", "C[NH+]1CCN(c2ccc(NC(=O)c3nccnc3Cl)cc2)CC1", "Clc1cnc(N2CCCCC2)nc1", "CSc1ccc(C[NH2+][C@@H](C)c2nnc(Cl)n2C)cc1", "CCc1nnc(N2CCC(C)CC2)n1Cc1ccc(Cl)cc1", "Cc1nc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)n[nH]1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1nc(Cl)ncc1Cl", "O=C(NCCC1CCCCC1)c1ccc(N2CCCCC2)nn1", "Cc1ccc(C(=O)Nc2ccc(-c3cccnc3)cc2Cl)nn1", "[NH3+][C@@H]1CCC[C@@H](NC(=O)c2cncc(-c3ccc(Cl)cc3)n2)C1", "C[C@H]1CCCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(Cl)nn2)C1", "CC(C)(C)Cc1ccc(NC(=O)c2ccc(Cl)nn2)cc1", "C[C@H]1CCC[C@@H](C(=O)NC2CN(c3ccc(Cl)cn3)C2)C1", "O=C(NC1CCN(c2ncncc2Cl)CC1)c1ccc(Cl)nc1", "O=C(Nc1ccc(N2CCOCC2)cc1Cl)c1ccc(Cl)cn1", "Clc1ccc(C[NH2+]C2CCOCC2)cc1", "O=CNc1ccc(Cl)c(Cl)c1", "CC(=O)N1CCC(NC(=O)Cc2ccc(C)cn2)CC1", "Cn1nnnc1NC(=O)Cc1ccc(Cl)cc1", "C[C@@H]1C[NH+](Cc2ccc(Br)cn2)C[C@@H](Cc2ccccc2)O1", "Cc1ccc(-c2ccc(CSc3ccc(Cl)cc3)cc2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccn2)nn1", "C[C@H]1C[NH+](C)CC[C@H]1NC(=O)c1ccc(-c2ccccc2)nc1", "O=C(c1cnc2ccc(Cl)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)(C)C[NH+]1CCC[C@@H](NC(=O)c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(-c2nnc3n2CCC3)cc1)C1CCSCC1", "O=C(Nc1ccc(-c2cnccn2)cc1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ccccc2s1", "O=C(c1cnc(Cl)cn1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1", "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1nccnc1Cl", "Cc1nnc(C(=O)Nc2nc(-c3cccc(Cl)c3)cs2)s1", "O=C(Nc1ccc(Cl)nc1)c1ccc(N2CC[O+]C2=O)cc1", "N#CCc1ccc(C(=O)N2CCN(c3nccnc3Cl)CC2)cc1", "CC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "Cn1c(-c2ccccc2)nnc1N1CCN(C(=O)C2CC2)CC1", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nc(C)c1C", "Cn1cc(C(=O)Nc2nc(-c3cccc(Cl)c3)ns2)cn1"], "t_gen": 43.225, "t_surrogate": 0.0, "t_oracle": 43.225, "t_ddpp": 4.874, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3250, "cumulative_ddpp_steps": 6500, "wall_sec": 6084.932, "elapsed_sec": 48.1}
{"epoch": 130, "f_star": 0.9744882583618164, "n_oracle_calls": 16244, "epoch_fa_scores": [-0.8110318183898926, -0.6913505792617798, -0.5535380244255066, -0.7331904768943787, -0.44791078567504883, -1.2126524448394775, -0.5945159792900085, -0.5612024664878845, -0.9067500233650208, -0.6461275219917297, -0.9045612812042236, -0.5810796022415161, -1.0962623357772827, -0.8519117832183838, -0.4694579839706421, -0.2494797259569168, -0.7950797080993652, -0.6259151697158813, -0.6888900995254517, -0.781553328037262, -0.6857022047042847, -0.6386421322822571, -1.4224539995193481, -1.1811606884002686, -0.5389783978462219, -0.726675271987915, -0.56815505027771, -0.9019644856452942, -1.1000474691390991, -1.0677878856658936, -0.8802972435951233, -0.7973053455352783, -0.46538835763931274, -0.8720479607582092, -0.8767895102500916, -0.48990675806999207, -0.6965823769569397, -0.9228261113166809, -0.7808319926261902, -0.6817597150802612, -0.8046685457229614, -0.741960346698761, -0.7239455580711365, -0.4555451571941376, -0.7214577198028564, -0.6473689675331116, -0.7941171526908875, -0.6411687731742859, -0.7071422338485718, -0.5899953842163086, -0.5273122787475586, -0.6611424088478088, -0.5810990333557129, -0.8925943970680237, -0.6894013285636902, -0.14676104485988617, -0.6538535356521606, -0.6719620227813721, -0.6945157647132874, -0.606019914150238, -0.615900993347168, -0.848677396774292, -1.5980488061904907, -0.7535001635551453, -0.6083997488021851, -0.5286685824394226, -0.8803016543388367, -0.7959294319152832, -0.6197476387023926, -0.7867338061332703, -0.3564326763153076, -0.6016176342964172, -0.7266483306884766, -0.6069777607917786, -0.8307396173477173, -0.7473670244216919, -0.46245113015174866, -0.666757345199585, -0.7519190907478333, -0.7603771686553955, -0.5847851634025574, -0.6140792369842529, -0.7499492168426514, -0.5945388674736023, -0.8449966907501221, -1.6319164037704468, -0.5314957499504089, -0.7555885314941406, -0.6033928990364075, -0.4883175194263458, -0.7028067708015442, -0.36399322748184204, -0.4557384252548218, -1.068437099456787, -0.5838316679000854, -0.6878769397735596, -0.4902096092700958, -0.30892425775527954, -0.863865852355957, -0.5548368692398071, -0.7821325063705444, -0.6890381574630737, -0.7156916856765747, -0.18667089939117432, -0.22069625556468964, -0.7163986563682556, -0.6541118025779724, -0.6417298316955566, -0.6545080542564392, -0.7495737075805664, -0.5754901170730591, -1.1074576377868652, -0.6311297416687012, -0.7364250421524048, -0.4593575596809387, -1.2251118421554565, -0.713197648525238, -0.7074722647666931, -0.6753494739532471, -0.6927492022514343, -0.8737752437591553, -0.5798764228820801, -0.6808225512504578, -0.3658406138420105], "epoch_fa_smiles": ["CC1(C)CC([NH2+]Cc2nnc(-c3ccc(Cl)cc3)s2)C1", "O=C(c1nncs1)N1CCN(Cc2nc3ccccc3s2)CC1", "Cc1nnc(-c2nnc(C(=O)Nc3ccc(F)cc3)s2)s1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "O=C(NCc1cc(Cl)ccc1Cl)c1cnc2c(n1)CCC2", "O=C(NCc1ccc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1", "Cc1nccnc1NC(=O)[C@H]1CCCN(c2ncc(Cl)cn2)C1", "Cc1nnc(-c2ccc(NC(=O)c3ccc(Cl)s3)nc2)s1", "Cn1ncc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "C[C@H]1CCCC[C@H]1NC(=O)C1CCN(c2ncc(Cl)cn2)CC1", "C[C@@H]1CCCC(C(=O)NC2CC(c3ccc(Cl)cn3)C2)C1", "CSc1ccc(C(=O)N2CCN(c3nnc(C)n3C)CC2)cc1", "O=C(NCc1ccc(Cl)cc1Cl)N1CCOC2(CCC2)C1", "Cc1nc(C(=O)NC[C@H]2C[C@H]3CCCC[C@@H]3O2)ccc1Cl", "Cc1nnc(NC(=O)[C@@H]2CCCN(c3nnc(C)s3)C2)s1", "O=C(Nc1ncc(Cl)cc1Cl)c1cnc(N2CCCCC2)nn1", "C[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl", "Clc1ccc(OCc2cnc(-c3ccc(Cl)cc3Cl)s2)cc1", "C[NH+]1CCN(c2ccc(NC(=O)c3nccnc3I)cc2)CC1", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cn3)CC2)nn1", "Cc1cnc([C@@H]2CCC[C@H]2NC(=O)c2ccc(Cl)nc2)s1", "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "O=C(NC[C@@H]1CCCS1)[C@@H]1C[C@@H]1c1ccncc1", "Cc1nonc1CC(=O)NCc1ccc(Cl)nc1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nn1", "Cc1nnc(C[NH+]2CC(NC(=O)C3=C(Cl)CCC3)C2)s1", "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ncc(Cl)nc1Cl", "CCCCC(=O)NCc1noc(-c2ccc(Cl)c(Cl)c2)n1", "O=C(N[C@@H]1CC12CCCC2)c1cnc(-c2ccncc2)s1", "CC[NH+]1CCC[C@H]1CNC(=O)c1cnc(Cl)cn1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)nc2)CC1", "O=C(Nc1ncnc(Cl)c1Cl)N1CCN(c2ccccn2)CC1", "CC(C)c1ccc(C(=O)N2CCN(C3CC[NH2+]CC3)CC2)nc1", "C[NH+]1CCC(NC(=O)c2cccc(-c3ncccc3Cl)c2)CC1", "Cc1nnc([C@H]2CCCN2C(=O)Nc2ccc(Cl)nn2)s1", "C[S+]([O-])CCNC(=O)C1CCN(c2ccc(Cl)cc2Cl)CC1", "C[C@@H]1CCC[NH+](CC2CN(C(=O)c3ccc(Cl)nc3)C2)C1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccn2)CC1", "O=C(Nc1ccc(N2CCOCC2)nn1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "O=C(Nc1ccc(Cl)nn1)c1cnccc1N1CCCC1=O", "O=C(Nc1ccc(Cl)cc1Cl)c1cnc(N2CC=CC2)nc1", "O=C(N[C@@H]1CCC[C@H]1c1ccc(Cl)cc1Cl)c1ncccc1Cl", "O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ncc(Cl)cn1", "O=C(Nc1ccc(N2CCCCC2)cc1Cl)c1ccc(Cl)cn1", "C[NH+]1CCC[C@H](C(=O)N[C@@H]2CCCN(c3ncccc3Cl)C2)C1", "C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2ncc(Cl)cn2)C1", "Cc1nnc(C(=O)N2CCC[C@@H]2Cc2ccc(Cl)cn2)s1", "Cc1nnc(N2CCC[C@H]2C(=O)Nc2ccc(Cl)cn2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)[nH]1", "Cc1cccnc1C(=O)NC1CCN(c2ncc(Cl)cn2)CC1", "Cc1nsc([C@@H]2CCC[C@H]2NC(=O)c2ccc(Cl)cn2)n1", "O=C(N[C@@H]1CCC[C@@H](F)C1)[C@@H]1CCCC[C@H]1c1cccc(Cl)c1", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl", "CSc1ccc(C(=O)N2CCN(c3nccc(Cl)n3)CC2)cc1", "O=C(c1cnns1)N1CCN(Cc2nc3ccccc3s2)CC1", "C[C@H]1CCCCN1c1ccc(NC(=O)c2ccc(Cl)nn2)cc1", "O=C(Nc1ccc(-c2ncccc2Cl)cc1)c1ccc(Cl)nn1", "Cc1nnc(N2CCC[C@H]2C(=O)Nc2ccc(Cl)cn2)s1", "Cn1cnc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C1OCCN1c1ncc(Cl)cn1", "O=C(Nc1ccc(N2CCSC2=O)cc1)c1ccc(Cl)nn1", "O=C(N[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1", "O=C(NC1CCN(c2ncc(Cl)cn2)CC1)c1ncccc1Cl", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2", "CC1CN(c2cccnc2)CCN1C(=O)c1ccn(C2CC2)n1", "O=C(CCc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1Cl", "O=C(CCOc1ccc(Cl)cc1Cl)Nc1ccc(Cl)nn1", "O=C(Nc1ccc(Cl)cc1Cl)c1csc(-c2ccccc2Br)n1", "Cn1ncc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "Cc1ccc(N2CCC[C@@H](C(=O)Nc3ccccc3Cl)C2)nn1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1cncc(Cl)c1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(C(F)(F)F)cn1", "C[C@H]1CN(C(=O)c2ccc(Cl)cn2)CC[C@H]1Nc1ncccn1", "C[C@H]1C[NH2+]CCN1C(=O)c1ccc(Nc2ccc(Cl)cc2)nn1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CC[NH2+]CC2)cn1", "O=C(NCc1nc2cc(Cl)ccc2s1)[C@@H]1CCC[C@@H](F)C1", "Cc1cnc(N2CCC[C@@H](C(=O)Nc3nnc(C)s3)C2)s1", "O=C(N[C@H]1C[C@H]2CCCC[NH+]2C1)c1nnc(-c2ccccn2)s1", "O=C(Nc1cnc(N2CCOCC2)nn1)c1ccc(Cl)cc1Cl", "O=C(NC1CCCC1)[C@H]1CCCN(c2nc3ccccc3s2)C1", "O=C(NCc1ccccn1)N[C@H]1CCCC[C@H]1O", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)nn1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nn1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)C1CCSCC1", "O=C(N[C@H]1CCCN(c2ccc(Cl)nn2)C1)c1cncnc1Cl", "O=C(NC1(c2ccc(Cl)cc2Cl)CC1)c1ccc(Cl)cc1", "Cc1ncc(NC(=O)c2ccc(Cl)cc2Cl)c(C2CC2)n1", "Cc1nc(-c2ccccc2)nnc1NC(=O)c1ncncc1Cl", "O=C(Nc1ccccc1Cl)N1CCC[C@@H](N2CCCC2=O)C1", "Cc1nnc([C@@H]2CCC[C@H]2NC(=O)c2ccc(Cl)cn2)s1", "Cc1nnc(N2CCC[C@H]2C(=O)Nc2ccc(Cl)cn2)s1", "Cc1cc(CNC(=O)c2cc(C)c(C)c(C)n2)ccc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1Cl)c1ccc(Cl)cc1F", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cncc(Cl)n1", "Cc1cc(C)c(C(=O)NCc2ccc(Cl)cc2Cl)cc1C", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)cn1", "Cc1nnc(-c2nc(NC(=O)c3ccc(Cl)cc3)cs2)s1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cn1", "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cn2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cn1", "CSc1ncccc1C(=O)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ncccc2Cl)CC1", "O=C(c1ccc(Nc2ncc(Cl)cc2Cl)nc1)N1CCOCC1", "O=C(Nc1ncccc1Cl)c1ccc(N2CCOCC2)c(Cl)c1", "Cc1nnc([C@H]2CCCN2C(=O)Nc2ccc(Cl)nn2)s1", "O=C(N[C@@H]1CC12CCC2)N1CCC[C@@H]1c1ccc(Cl)cc1", "Cc1ncccc1C(=O)N1CC[C@@H]2C[C@H]1C[NH+]2Cc1cnns1", "C[C@@H]1CN(C(=O)NCc2ccc(Cl)cc2Cl)CC[S+]1[O-]", "O=C(Nc1ncc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(Nc1cnc(Cl)cn1)c1ccc(N2CCOCC2)c(Cl)c1", "Cc1cc(C(=O)NCc2nc3ccccc3s2)nc(C)n1", "C[NH+]1CCC(CNC(=O)c2nc3cc(Cl)ccc3s2)CC1", "O=C(CCc1ccc(Cl)cc1Cl)NCc1ccc(Cl)nn1", "Cc1nnc(CNC(=O)N2CCC[C@@H](C3CCCC3)C2)s1", "O=C(NC1CC(c2ncccn2)C1)c1ccc(Cl)c(Cl)n1", "Cn1cc(C(=O)N2CC[C@@H](c3n[nH]c(C4CC4)n3)C2)cn1", "Cn1nnnc1[C@@H]1CCCN1C(=O)c1nnc(C2CC2)s1"], "t_gen": 41.219, "t_surrogate": 0.0, "t_oracle": 41.219, "t_ddpp": 4.971, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3275, "cumulative_ddpp_steps": 6550, "wall_sec": 6131.123, "elapsed_sec": 46.19}
{"epoch": 131, "f_star": 0.9744882583618164, "n_oracle_calls": 16368, "epoch_fa_scores": [-0.6273902058601379, -0.7715760469436646, -0.8095168471336365, -1.1663126945495605, -0.8433696627616882, -0.8442433476448059, -0.5481650829315186, -1.6043039560317993, -0.8394021987915039, -0.8237028121948242, -0.8417114019393921, -0.8704298138618469, -0.5714976191520691, -2.0323145389556885, -0.9586551785469055, -1.2855989933013916, -0.5570428967475891, -0.8338118195533752, -1.3838611841201782, -1.0802611112594604, -0.8152803182601929, -0.6113927960395813, -1.3405216932296753, -0.649209201335907, -0.1959702968597412, -0.5038302540779114, -0.4331045150756836, -0.46119701862335205, -0.7285812497138977, -0.5393949151039124, -0.7217631936073303, -0.5723435878753662, -0.455445796251297, -0.7144047617912292, -0.7529060244560242, -0.45207101106643677, -0.8404953479766846, -0.9448766112327576, -0.8022111654281616, -0.7940849661827087, -1.8166130781173706, -0.7102441787719727, -1.1784971952438354, -0.6759185791015625, -0.8424375057220459, -0.843889057636261, -0.7005411982536316, -0.976371169090271, -0.8279441595077515, -0.7982154488563538, -0.7143902778625488, -0.9461130499839783, -0.5813155770301819, -0.322750985622406, -0.23319308459758759, -0.10646166652441025, -0.7049165964126587, -1.0985291004180908, -0.7860120534896851, -0.8397308588027954, -0.7362807393074036, -0.33994045853614807, -2.0478341579437256, -1.2449328899383545, -0.8234835267066956, -1.553873062133789, -0.6129029393196106, -1.6486653089523315, -0.6688364744186401, -1.2071772813796997, -0.2395952045917511, -0.816447377204895, -0.8571694493293762, -0.8490006327629089, -0.9297692775726318, -0.8567142486572266, -0.6785356998443604, -0.7401635646820068, -0.7465654611587524, -0.5682580471038818, -0.8735206127166748, -0.939706027507782, -0.5750318169593811, -1.340133547782898, -0.9274089932441711, -1.2279372215270996, -1.195398211479187, -1.0352288484573364, -0.6972215175628662, -1.0043466091156006, -0.7146203517913818, -0.5219196081161499, -1.7947163581848145, -0.6838078498840332, -0.7231305241584778, -0.8705074191093445, -0.4917721748352051, -0.36230239272117615, -0.26511579751968384, -0.4053095281124115, -0.35379114747047424, -0.4284118115901947, -0.36772099137306213, -0.20425544679164886, -0.11192455887794495, -0.5088738799095154, -0.27030807733535767, -0.40234997868537903, -0.9078938961029053, -0.506314218044281, -0.41525813937187195, -0.10582982748746872, -0.4845922589302063, -0.1119479238986969, -0.32021403312683105, -0.2788693904876709, -0.29898396134376526, -0.4699329435825348, -0.3668827712535858, -0.1467515379190445, -0.46165013313293457, -0.10506618767976761, -0.4956834614276886, -0.23857082426548004], "epoch_fa_smiles": ["C[C@@H]1CN(C(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C[C@H](C)O1", "Cc1nnc(-c2ccccc2)c(C(=O)N[C@@H]2CCCC[C@@H]2C)n1", "O=C(CCc1ccncc1Cl)NCc1ccc(Cl)c(Cl)c1", "NC(=O)[C@H]1c2ccc(Cl)cc2C1N1CCOCC1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1cc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)n(C)n1", "C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2Cl)C[NH+]1C(C)(C)C", "CC(C)Oc1ccc(Cc2[c]cc(C[NH-])cc2)cc1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1Cl", "c1ccc(-n2nc(C[NH+]3CCSC4(CC[NH2+]CC4)C3)c3ccccc32)cc1", "O=C(N[C@@H]1CCCC[C@H]1O)C1(c2ccc(Cl)c(Cl)c2)CC1", "O=C(Nc1ncc(Cl)cc1F)c1ccc(N2CCCCC2)nc1", "SCc1ccccc1", "O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)cc1", "CC(F)(F)C(=O)NC1C[NH+](Cc2ccc(Cl)cc2)C1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cn1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cn1", "CSc1ncc(Cl)cc1Cl", "c1ccc(-c2nnc(CN3CCN(c4ccnnc4)CC3)o2)cc1", "CCc1ccc(C(=O)N2CCS[C@@H](C)[C@@H]2c2ccccc2)nn1", "Clc1ccc([C@@H]2C[C@H]2c2nc(CC3CC3)no2)cc1Cl", "O=C(NC(=O)c1ncnnc1Cl)Nc1ccccc1", "Clc1ccc(-c2noc(C[NH+]3CCC4(CCCCCC4)C3)n2)cc1Cl", "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1", "N=C(O)[C@H](c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)nn2)CC1", "O=C(N[C@@H]1C[C@@H]1c1ccc(Cl)cc1)c1ncc(Cl)cc1Cl", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nc(CN(C)Cc2ccc(Cl)cc2)nc(C)c1Cl", "Cc1ncnnc1C(=O)N[C@@H]1CCCO[C@@H]1c1ccc(Cl)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(SCc2ccc(Cl)cc2)c(-c2ccccc2)n1", "NC(=O)c1cc(Cl)cnc1NC(=O)c1ccc(Cl)cc1", "C[C@@H]1C[NH+](Cc2nnc(-c3ccc4cc(Cl)ccc4c3)s2)C[C@H](C)O1", "CC1(C)C[C@H]1C(=O)Nc1ccc(-c2ccc(Cl)cc2)nn1", "CC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1", "Cn1ncc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1C[C@@H]2CCCC[C@H]2C1", "Nc1ccc(-c2ccccc2)cc1", "CC1CC[NH+](Cc2noc(Cc3cc(Cl)cc(Cl)c3)n2)CC1", "COc1ccc(C(=O)N2CC[NH+]([C@H]3[CH-][C@H](C)CCC3)CC2)cc1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ncncc3I)cc2)CC1", "O=C(N[C@H]1C[C@H](c2ccncc2)C1)c1ccc(Cl)c(Cl)c1", "C[C@H](Oc1ccccc1Cl)C(=O)Nc1ccc(Cl)c(Cl)c1", "c1cnc(C[NH+]2CCN(c3cccc(-c4nn[n-]n4)n3)CC2)nc1", "O=C(C[NH+]1CCC[C@@H]1c1nn[n-]n1)Nc1ccc(Cl)cc1", "CCN1CC[NH+](Cc2nc(-c3cc(Cl)cc(Cl)c3)no2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1C[C@H]2CCCC[C@H]2C1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(I)cn3)CC2)cc1", "O=C1N(Cc2nc3ccc(Cl)cc3s2)C(=O)N1c1ccccc1", "CC(C)[NH+]1CCN(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)CC1", "Cc1cc(Cl)ccc1CNC(=O)c1cc(Cl)c(Cl)cc1Cl", "O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "Cc1nnc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)s1", "CCc1cnc(NCc2ccc(Cl)c(OC)c2)nn1", "O=C(N[C@@H]1CCCC[C@@H]1F)N1CCN(c2ccccc2Cl)CC1", "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCSCC3)nc2)CC1", "CC(=O)c1cc(NC(=O)c2cncnc2)cc(Cl)c1Cl", "C[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)[NH+]1CCc2cc(F)ccc2C1", "O=CNc1ccccc1", "COC(=O)c1ccc(NC(=O)c2cccnn2)nn1", "CC(C)[NH+]1CCN(Cc2noc(-c3ccc(Cl)cc3)n2)CC1", "CCCOc1cccc(NCCc2nnc(C)s2)c1", "C[C@H](CC(C)(C)C)NC(=O)c1cnc2cc(Cl)ccc2n1", "Clc1ccc(-c2ccccc2)c(Cl)c1", "Clc1cncnc1-c1nc(-c2ccc(C[NH+]3CCCC3)cc2)no1", "C[C@H]1CCCC[NH+]1Cc1ccc(CC(=O)N2CCSCC2)cc1", "Clc1ccc(-n2ccc(-c3nnc(-c4ccc(Cl)c(Cl)c4)o3)n2)cc1", "CC(C)[NH+]1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1cnc(Cl)cn1", "Cn1nc(-c2ccc(Cl)cc2)cc1NCc1ccc(Cl)cc1", "O=C(CCc1ccc(Cl)cc1)Nc1nc2cccnc2s1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "CCN1CC[NH+](Cc2nnc(-c3ccc(Cl)c(Cl)c3)o2)CC1", "Clc1ccc(C[NH+]2CC[C@@H](Cc3ccccc3Cl)C2)cc1Cl", "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(-c2ccc(Cl)cc2)nn1", "CC(C)(C)NC(=O)C1CCN(c2ncc(Cl)cc2Cl)CC1", "CC(C)(C)N1C[CH-]N(C(=O)c2ccc(-c3nc[nH]n3)cc2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(C)nn3)CC2)cc1", "Cc1ccc(SCc2noc(-c3cc(Cl)cc(Cl)c3)n2)nc1", "O=C(CCc1cc(Cl)cc(Cl)c1)NCC[NH+]1CCOCC1", "[c]1ccccc1Sc1nnc(-c2ccc(-c3ccccc3)cc2)s1", "C[C@@H]1CN(c2ccnc(N[CH-]c3ccccc3)n2)C[C@@H](C)O1", "O=C(NC[C@H](O)C[NH+]1CCOCC1)c1ccc(Cl)c(Cl)c1", "O=C(c1cccc(Cl)c1)N1CCN(CCc2ccncn2)CC1", "[NH3+][C@@H]1CCCC[C@H]1C(=O)Nc1ccc(-c2ncc(Cl)cn2)cc1", "CC[NH+]1CC(CNC(=O)c2ncc(Cl)cc2Cl)C1", "CC[C@H]1C[C@H]1C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1", "CCn1nnnc1C[NH+]1CCN(c2cc(Cl)cc(Cl)c2)CC1", "NC1CCN(c2ccccc2)CC1", "CCN1CC[NH+](Cc2nc(-c3cc(Cl)cc(Cl)c3)no2)CC1", "Cc1nnc(NC(=O)N2CC[C@H](c3ccc(Cl)cc3)C2)s1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "NS(=O)(=O)c1cccc(NC(=O)c2cc(Cl)c(Cl)cc2Cl)c1", "CC(C)c1ccc(NC(=O)c2cc(Cl)c(Cl)cc2Cl)cc1", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)c1cc(Cl)cc(Cl)c1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CC[NH+](CC2CC2)CC1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CC[NH+](CC2CC2)CC1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CC[NH+](CC2CC2)CC1", "CC(C)c1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1", "O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "C[NH+]1CCN(CCNC(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "Cc1cc(Cl)ccc1C(=O)NCc1cc(Cl)c(Cl)cc1Cl", "O=C(C1CC1)N1CC[NH+](Cc2cc(Cl)c(Cl)cc2Cl)CC1", "O=C(Cc1ccncc1)NCc1nc2ccc(Cl)cc2s1", "C[NH+]1CCC2(CC[NH+](Cc3nc(-c4ccc(Cl)c(Cl)c4)no3)CC2)C1", "O=C(c1cc(Cl)c(Cl)cc1Cl)N1CC[NH+](CC2CC2)CC1", "O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "CN1CC[C@H](C(=O)NCc2cc(Cl)c(Cl)cc2Cl)C1=O", "O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1O", "CC(C)[NH+]1CCC(NC(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "CC(C)[NH+]1CCC(NC(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "C[NH+]1CCN(CCNC(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "Cc1cc(Cl)ccc1C(=O)NCc1cc(Cl)c(Cl)cc1Cl", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)[C@@H]1CC12CC[NH2+]CC2", "O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "NS(=O)(=O)c1cccc(NC(=O)c2cc(Cl)c(Cl)cc2Cl)c1", "O=C(NCc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl"], "t_gen": 42.485, "t_surrogate": 0.0, "t_oracle": 42.485, "t_ddpp": 5.555, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3300, "cumulative_ddpp_steps": 6600, "wall_sec": 6179.165, "elapsed_sec": 48.041}
{"epoch": 132, "f_star": 0.9744882583618164, "n_oracle_calls": 16492, "epoch_fa_scores": [-1.609332799911499, -1.052642583847046, -1.087527871131897, -1.2284103631973267, -0.7490976452827454, -0.7679336667060852, -0.805715799331665, -0.6831477880477905, -0.8043714165687561, -0.6879513263702393, -0.9763873815536499, -0.0366402268409729, -0.3142661154270172, -1.1385866403579712, -0.6649197340011597, -0.6539392471313477, -0.8005260825157166, -0.7332093715667725, -0.7434508204460144, -0.9904084801673889, -0.9334539771080017, -1.1021658182144165, -0.47180238366127014, -0.5609292387962341, -0.663257896900177, -1.085734486579895, -0.6907918453216553, -0.7120239734649658, -0.6529813408851624, -0.7257177829742432, -0.9885622262954712, -0.8943842053413391, -0.7887416481971741, -0.5940083265304565, -1.0689626932144165, -0.3921704888343811, -0.7304537892341614, -1.1309723854064941, -0.802777111530304, -0.6923381686210632, -0.855724573135376, -1.008296251296997, -0.6390681862831116, -0.7490773797035217, -0.9332560896873474, -0.8460341095924377, -0.8298599720001221, -0.660317063331604, -0.3925815522670746, -1.2693004608154297, -0.6306257247924805, -0.47623181343078613, -0.5954577922821045, -0.5529894232749939, -1.122957468032837, -0.612510085105896, -0.6295804977416992, -0.9491311311721802, -1.2402843236923218, -0.6635097861289978, -0.7062373161315918, -0.9384883046150208, -1.0068721771240234, -0.8104498982429504, -0.872682511806488, -0.6403828859329224, -0.8850607872009277, -0.812699556350708, -0.8877689242362976, -0.9171773195266724, -0.6379387974739075, -0.26239416003227234, -0.9661048650741577, -0.8890942335128784, -0.8618494868278503, -0.7998800873756409, -0.6826227903366089, -0.7107788920402527, -0.6889671683311462, -0.6330944895744324, -0.889006495475769, -0.9676603078842163, -0.6297121644020081, -0.548460841178894, -0.9822522401809692, -0.956839919090271, -0.8784589171409607, -0.6857813596725464, -1.1382290124893188, -0.7690569758415222, -0.834365963935852, -0.826553463935852, -0.6043782830238342, -0.4728693962097168, -0.6089705228805542, -1.4223663806915283, -0.7044587135314941, -0.9135236144065857, -0.716695249080658, -0.7660759687423706, -0.7501699328422546, -0.7378408908843994, -1.035316824913025, -0.7042424082756042, -0.8875480890274048, -0.5432682037353516, -0.926347553730011, -0.8925224542617798, -0.9756960272789001, -0.629111647605896, -0.8180556893348694, -1.1018779277801514, -0.6022207736968994, -0.6000230312347412, -0.5673720836639404, -0.6107319593429565, -0.8502299189567566, -0.7228863835334778, -0.6361084580421448, -0.3774207830429077, -0.6460419297218323, -0.7626104950904846, -0.843293309211731, -0.7165066599845886], "epoch_fa_smiles": ["C[NH+]1CCN(c2ccccc2Cl)CC1", "O=C(N[C@@H]1CCO[C@@H](c2ccccc2)C1)c1ccc(Cl)cc1Cl", "Clc1ccc(C[C@@H]2CCC[NH+](Cc3ccc(Cl)cc3)C2)cc1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "Cn1nc(C(=O)NCc2ccc(Cl)cn2)c2ccccc21", "CC(C)CC(=O)N1CCC[C@H](NC(=O)c2ccc(Cl)nn2)C1", "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2Cl)nn1", "Cc1nnc(-c2cccc(CNc3ccc(Cl)cn3)c2)n1C", "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2Cl)nn1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "c1cc(-c2nnc(-c3ccc(CN4CCCCC4)cc3)o2)ncn1", "O=C(NCc1nc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1Cl", "NS(=O)(=O)c1cc(NC(=O)c2ncc(Cl)cn2)c(Cl)cc1Cl", "CC(=O)c1ccc(NC(=O)Cc2cnc(Cl)cn2)cc1", "O=C(NC1CCOCC1)C1CCN(c2ncc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccnc(N2CCOCC2)n1", "CN(C)c1ccc(NC(=O)c2cnc3c(n2)CCC3)cc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "C[NH+]1CCN(c2ccc(NC(=O)c3nccnc3Cl)cc2)CC1", "Cc1noc(-c2ccc(C(=O)N[C@@H]3CC34CCC4)nc2)n1", "C[C@@H]1CC[NH+](C[C@@H]2CCN(C(=O)c3ccc(Cl)cn3)C2)C1", "[NH3+][C@@H](CCC1CC1)C(=O)NCc1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)nn1)c1nccnc1Cl", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nsnc2c1", "CC(C)[C@](C)(O)CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "Cc1ncc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "Clc1ccc(CNc2nncnc2-c2ccc(Cl)cc2)cc1", "O[C@H]1CCN(c2ccc(CNc3ncc(Cl)cc3Cl)cn2)C1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "Cn1ncc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(N2CCCC2)nc1)c1cc2ccccc2[nH]1", "Cn1nc(-c2ccccn2)nc1NC(=O)c1cc(Cl)ccc1Cl", "O=C(NCc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2", "Cc1nc(-c2ccc(NCc3ccc(Cl)cc3)cc2)c(C)o1", "Cc1noc(-c2cccc(NC(=O)c3nnc(C)s3)c2)n1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cn1", "Clc1ccc(C[NH+]2CCC[C@@H](Cc3ccc(Cl)nn3)C2)cc1", "C[C@@H](Cc1ccc(Cl)cc1)C(=O)NCc1ccc(Cl)cn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ncccc2s1", "Cc1cnc(NC(=O)c2cccc(-c3ccc(Cl)cc3)n2)nc1", "O=C(NCCCCc1ccc(Cl)cc1)c1nc2ccccc2s1", "Cn1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cn1", "O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1CCCN(C(=O)[O-])C1", "O=C(N[C@H]1CCN(C2CC2)C1=O)c1ccc(Cl)c(Cl)c1", "Clc1ccc(-c2nnc(SCc3ncc(Cl)cc3Cl)o2)cc1", "C[NH+]1CCN(c2ccc(Cl)cc2Cl)CC1", "Cn1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1", "Cc1cnc(CNC2CCN(c3ccc(Cl)cc3Cl)CC2)s1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "Cn1ncnc1-c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1", "CSc1cccc(CNC(=O)c2nnc(C)s2)c1", "Cc1nnc(N2CCC[C@@H]2C(=O)Nc2ccc(Cl)cn2)s1", "Cc1nnc(NC(=O)c2cc(-c3cccc(Cl)c3)[nH]n2)s1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ncccc3Cl)cc2)CC1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(Nc1ccn(-c2ccc(Cl)cc2)n1)c1ncc(Cl)s1", "O=C(Nc1ccc(Cl)cn1)C1(c2ccc(Cl)cc2)CCC1", "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)nn1", "C[NH+]1CCN(c2cnc(NCc3ccc(Cl)cn3)nc2)CC1", "CC1(C)C[C@@H](C(=O)Nc2cncc(-c3nn[n-]n3)c2)CS1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ncccc2s1", "Clc1c[c]c(Sc2ccc(Sc3ccc(Cl)cc3)cc2)cc1", "O=C(NCc1cnc(Cl)c(Cl)c1)N1CCC2(CCCC2)C1", "Cc1cnc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "CC(C)C(=O)N1CCC(Nc2ccc(-c3nn[n-]n3)cc2)CC1", "Clc1nc(Cl)nc(Nc2ccc(C[NH+]3CCCCC3)cc2)n1", "O=C(Nc1ccc(Cl)cc1Cl)c1nnc(-c2ccccc2Cl)s1", "O=C(NCc1ccc(Cl)nc1)c1ccc2c(c1)CC[NH2+]C2", "O=C(NCc1cc2ccc(Cl)cc2[nH]1)c1ccc(Cl)cc1", "O=C(N[C@@H]1CCCN1c1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1", "O=C(Nc1nc2ccccc2o1)c1nnc(C2CCCCC2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1n[nH]c2ncccc12", "Cc1cnc(NC(=O)c2cccc(-c3ccccc3Cl)c2)nn1", "O=C(Nc1cccc(N2CCCCC2)c1)c1ncc(Cl)cc1Cl", "O=C(Nc1cnn(C2CCCC2)c1)c1cnc(Cl)c(Cl)c1", "[CH2-]C(=O)[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1cccc(Cl)c1Cl", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ncc(Cl)cn2)CC1", "Clc1ccc(-c2ccc(CNc3ccc(Cl)cn3)cc2)cc1", "O=C(NCc1ccc(Cl)cn1)c1ccc2c(c1)CC[NH2+]C2", "Cc1nnc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)s1", "O=C(Nc1ncc(Cl)s1)c1ccn(-c2ccc(Cl)cc2)n1", "Clc1ccc([CH-]N2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(CNc2cnc(-c3ccc(Cl)cc3)nn2)cc1", "CC(=O)N1CCC[C@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1", "O=C(NC1CCOCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(C(F)(F)F)cc1)c1ncc(Cl)cc1Cl", "Cn1nnnc1C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)cc1", "Cc1nc(-c2ccc(NC(=O)c3ccncc3Cl)cc2)c(C)s1", "CN1[CH-]CN(c2ccc(N[CH-]c3ccc(Cl)cc3)cc2)CC1", "O=C(Nc1nccnc1Cl)c1ccc(-c2ccc(Cl)cc2)cc1", "Cc1cc(C(=O)Nc2ncnn2-c2ccc(Cl)cc2)n[nH]1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2c(c1)CCS2", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccc2Cl)CC1", "O=C(Nc1cnc(Cl)c(Cl)c1)c1ccc(N2CCOCC2)cc1", "c1ccc(-c2nnc(C[NH+]3CCN([C@@H]4CCCOC4)CC3)s2)cc1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1nnc(CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)o1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "CCc1nnc(NC(=O)Nc2ccc(Br)cn2)s1", "Clc1ccc([CH-]Nc2ccc(N3CCSCC3)c(Cl)c2)cc1", "CCSc1ccc(C(=O)Nc2nnc(C)s2)nc1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl", "Cc1ccc2sc(C(=O)NCc3ccc(Cl)cn3)cc2c1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)cn2)CC1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1csc(-c2ccc(C(=O)Nc3nnc(C)s3)nc2)n1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCSCC2)cn1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccncc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2nncn2c1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CC[NH2+]CC2)nc1", "Cn1nncc1[C@@H]1CCCCN1C(=O)Nc1ccc(Cl)cc1Cl", "Cc1nnc(-n2nnnc2C(=O)Nc2ccc(Cl)cc2)s1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)nn3)cc2)CC1", "Cn1ccc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)n1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1"], "t_gen": 40.697, "t_surrogate": 0.0, "t_oracle": 40.697, "t_ddpp": 4.968, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3325, "cumulative_ddpp_steps": 6650, "wall_sec": 6224.831, "elapsed_sec": 45.666}
{"epoch": 133, "f_star": 0.9744882583618164, "n_oracle_calls": 16616, "epoch_fa_scores": [-0.6113875508308411, -0.6912729740142822, -0.9515478014945984, -0.7673323750495911, -0.8716402053833008, -1.1170517206192017, -0.9782164096832275, -0.9888678193092346, -0.8778745532035828, -0.3016865849494934, -0.7522823810577393, -0.6350326538085938, -0.574221134185791, -0.6328376531600952, -0.8971794843673706, -0.47650739550590515, -0.8372321128845215, -0.7627930045127869, -0.6295971870422363, -1.3923237323760986, -0.9552381038665771, -1.0591120719909668, -1.4391030073165894, -0.8325755000114441, -0.8174854516983032, -0.7512413263320923, -0.5119170546531677, -0.6895670890808105, -0.668346107006073, -0.7708243131637573, -1.1603549718856812, -0.6793325543403625, -1.580161690711975, -0.5014362335205078, -1.8010600805282593, -0.597990870475769, -0.95723557472229, -1.0766003131866455, -0.5711857676506042, -0.8259842991828918, -1.1762616634368896, -0.8372665643692017, -1.5151747465133667, -0.6541979312896729, -0.4091569781303406, -0.8529278635978699, -0.6906130313873291, -1.037062168121338, -0.7178462743759155, -0.6504689455032349, -0.660775899887085, -0.8404191732406616, -1.0173702239990234, -0.763653039932251, -0.9524997472763062, -0.7481461763381958, -0.6045525074005127, -0.9838454127311707, -1.1679887771606445, -0.9078457951545715, -0.7657433748245239, -0.6623231172561646, -0.8709198236465454, -0.9067428708076477, -0.6882172226905823, -0.5669911503791809, -0.8274415135383606, -1.013124942779541, -0.9315321445465088, -0.47949492931365967, -1.173254132270813, -0.6852550506591797, -0.6997621059417725, -0.8232071995735168, -0.5876275300979614, -0.7595386505126953, -0.937785804271698, -0.8514559268951416, -1.5038892030715942, -0.8490303158760071, -1.0132874250411987, -0.600507378578186, -0.3521520793437958, -0.6685848236083984, -1.2452926635742188, -0.5708402991294861, -1.0941565036773682, -0.7799838781356812, -0.7563577890396118, -0.7972692847251892, -0.4230160713195801, -0.7474711537361145, -1.028044581413269, -1.0424306392669678, -0.8023679256439209, -0.7072640657424927, -0.9430553317070007, -0.9474127888679504, -0.811657190322876, -0.7275896668434143, -1.3074921369552612, -0.9388787746429443, -0.5702558159828186, -0.7179466485977173, -0.5906447172164917, -0.6030588150024414, -1.0124644041061401, -0.7027007937431335, -0.8064099550247192, -1.0766836404800415, -0.5736150741577148, -1.6608612537384033, -1.2355235815048218, -0.6125125288963318, -0.8043222427368164, -0.5384262800216675, -0.5315034985542297, -0.6404377818107605, -0.8736600875854492, -0.8686349987983704, -0.9700616598129272, -0.4107750952243805, -0.7070329785346985, -1.0040624141693115], "epoch_fa_smiles": ["O=C(Nc1cc(Cl)ccc1Cl)c1ccc(C(F)(F)F)cn1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1)[C@@H]1CCC[NH2+]C1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CC[NH2+]CC1", "O=C(c1ncccn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=S(=O)(CCc1ccc(Cl)cc1)N1CCC(c2ccc(Cl)cc2)CC1", "C[C@@H](C(=O)Nc1cnc(C(C)(C)C)nc1)[NH+]1CCOCC1", "C[C@H]1C[NH+]([CH-]c2ccccc2)CCN1C(=O)c1ccnnc1Cl", "Cc1cncc(C(=O)N2CC[NH+](Cc3ccccc3)C[C@@H]2C)n1", "Cc1nnc(NC(=O)N2CC[C@](C)(C3CCCCC3)C2)s1", "Cc1nc2c(s1)CN(C(=O)c1nnc(CC3CC3)s1)CC2", "Cc1cc(Cl)ccc1C(=O)NC1CCN(c2cccnn2)CC1", "O=C(c1ncc(Cl)nc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "O=C(CC1Cc2ccccc2C1)N1CCC(c2ccc(Cl)c(F)c2)CC1", "Cc1cnc(C2CC2)c(NC(=O)N2CC[NH+](C)C[C@@H]2C)n1", "O=C(c1ccc(Cl)s1)N1CCN(C(=O)[C@@H]2CCCC[NH2+]2)CC1", "CC(C)(C)c1ncc(NC(=O)c2cc(Cl)ccc2Cl)nn1", "O=C(c1ccnnc1)N1CCN(c2ccc(C3CC3)nn2)CC1", "CC(C)c1ccc(N2CCN(C(=O)c3cncnn3)CC2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ncccn2)C1", "CC[C@@H](C)C(=O)Nc1ccc(NC(=O)[C@@H](C)CC)cc1", "O=C(Nc1cc(Cl)ccc1O)[C@@H]1CCC[NH+](C2CCCCC2)C1", "O=C(Cc1ncccn1)N1CCC(Oc2ccccc2Cl)CC1", "CC(C)(C)C(=O)N1CC[C@H](NC(=O)c2ccccc2)C1", "O=C(c1nc2cncnc2s1)N1CC[C@@H](Cc2ccccc2)C1", "Cc1nnnn1-c1ccc(NC(=O)[C@@H]2CCCC(C)(C)C2)cc1", "O=C(C1CSC1)N1CCN(c2nnc(-c3ccccc3)s2)CC1", "Cc1nc(C[NH2+]C2CCN(c3ccc(Cl)cn3)CC2)c(C)s1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](CC2CC[NH2+]CC2)CC1", "O=C(Nc1ccc(C2CC2)cc1Cl)[C@@H]1CC[NH+]2CCCC[C@@H]2C1", "Clc1ccc(N2CCN(c3nc(CC4CC4)ns3)CC2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccncc2)CC1", "O=C(c1ccncn1)N1CC[NH+](Cc2cccc(Cl)c2Cl)CC1", "c1ccc2sc(N3CCCC3)nc2c1", "[NH3+]C[C@H]1CCCCN1C(=O)c1ccc(Cl)c(C(F)(F)F)n1", "CC(C)C(C)(C)[NH+]1CCCCC1", "O=C(Nc1ncccn1)[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "CC[C@@H](C(=O)N1CCC(Cn2nnnn2)CC1)c1ccccc1", "CC(C)(C)C(=O)NC1CCN(C(=O)[C@@H]([NH3+])C(C)(C)C)CC1", "O=C(c1cnc2nnnn2c1)N1CCC2(CC[C@@H]2c2ccccc2)CC1", "O=C(Nc1nnc(-c2ccccn2)s1)C12CCCCC1CCC2", "Cc1ccc(C(=O)N2CCC[NH+](Cc3ccccc3)CC2)nn1", "C[C@H]1C[NH+](Cc2ccccc2)CCN1C(=O)c1ccc(Cl)nn1", "COc1cccc(NC(=O)N2CCOC3(CCCOCC3)C2)n1", "Cc1cc(NC(=O)N2CCC[C@@H](c3ccccc3Cl)C2)n(C)n1", "O=C(CNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl", "C[NH+]1C[C@H]2CCN(C(=O)NCc3ccc(Cl)nc3)C[C@H]2C1", "CSc1cnc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)nc1", "COc1ccc(C(=O)N2CC[C@@H](C)C[C@H]2C2CC[NH2+]CC2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1nccnc1F", "O=C(NC1CCN(c2ncncc2Cl)CC1)c1ccc(Cl)cc1", "O=C(Nc1ncc(Cl)cc1Cl)C1CCC(c2ccccc2)CC1", "Cc1cnc(NC(=O)C2CCN(c3ccccc3)CC2)c(Cl)c1", "O=C(Cc1ncccc1Cl)NC1CCN(C2CCCCC2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)C1CC[NH+]([C@H]2CCCOC2)CC1", "O=C(NC1(c2ccc(Cl)cc2Cl)CCCCC1)N1CCOCC1", "C[C@@H]1CN(C(=O)Nc2nnc(C3CCCC3)s2)C[C@@H](C)[NH2+]1", "Cc1cc(Br)c(C(=O)N[C@@H]2CC[NH+](C3CC3)[C@@H](C)C2)cn1", "CC1CCN(C(=O)c2cc(C3CC3)ccc2S(N)(=O)=O)CC1", "CC1(C)CCN(C(=O)c2nnn(Cc3ccccc3)n2)C1", "O=C(Nc1nc(C2CCCCC2)n2ccccc12)c1cccs1", "O=C(c1sc2ccccc2c1-c1cccnc1)N1CCC2(CCC2)CC1", "Cc1cnc(C[NH+]2CCN(C(=O)c3nnc(C)s3)CC2)s1", "O=C(C[NH+]1CCN(c2ccc(Cl)cc2Cl)CC1)NC1CC1", "Cn1nccc1C(=O)N1C[C@@H]2C[NH+](CC3CCCCC3)C[C@@H]2C1", "O=C(c1ccc(Cl)cn1)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(C(F)(F)F)cc1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCO2", "Cc1cccc(C[NH+]2CCN(C(=O)c3ncccc3Cl)CC2)c1", "C[C@H]1CN(C(=O)c2ccncc2Cl)CC[NH+]1Cc1ccccc1", "O=C(Nc1nccnc1Cl)[C@H]1CCCCN1c1ccc(Cl)cn1", "C[C@@H]1CN(c2cccc(C(=O)NC3CCCCC3)c2)[C@@H](C)CO1", "Cc1nn(C)cc1C(=O)N1CC[NH+](Cc2ccccc2Cl)CC1", "O=C(NC1CCCN(c2ccccc2)C1)c1ncc(Cl)cc1Cl", "O=C(Nc1ccccc1)C1CCN(c2ncc(Cl)cc2Cl)CC1", "O=C(Nc1nccnc1Cl)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "O=C(Nc1ncc(I)cn1)C1(c2ccc(Cl)cc2)CCC1", "Cc1c(C(=O)NC2CC23CCCCC3)nnn1-c1ccccc1", "O=C(c1ccc(Cl)nc1S)N1CC[NH+](Cc2ccccc2)CC1", "O=C(NCc1ccc(Br)cn1)NC1CC[NH2+]CC1", "O=C(Nc1nnc(C2CC[NH2+]CC2)s1)[C@@H]1CCC(F)(F)C1", "O=C(N[C@@H]1CCC[NH+](C2CCCCCC2)C1)c1ccc(Cl)nc1", "Cc1nccnc1N[C@H]1CCCN(C(=O)c2cncc(Cl)c2)C1", "O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(C2CC2)nc1", "O=C(Nc1cnc(Cl)cn1)C1C[NH+](c2ccc(Cl)nc2)C1", "COc1ccc(C(=O)N[C@H]2C(=O)CCC23CCCCC3)cn1", "C[NH+]1CCC([NH+]2CC[C@@H](NC(=O)c3ccc(Cl)cc3Cl)C2)CC1", "Cc1nn(C)cc1C(=O)N1CCC[NH+](Cc2ccccc2)CC1", "O=C(Nc1cnc2nccnc2n1)C1(c2cccs2)CCCC1", "O=C(c1cccc(Cl)c1Cl)N1CC[NH+](Cc2ccccn2)CC1", "O=C(c1cccc(Cl)c1Cl)N1CC[NH+](Cc2ccccn2)CC1", "CC(C)c1nnc(CN2CCN(c3ncc(Cl)cn3)CC2)s1", "Cc1cnc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "CC(C)C1CCN(C(=O)N2CCN(c3ccccc3)CC2)CC1", "O=C(c1ncc(Cl)cn1)N1CC[NH+](CCc2ccccc2)CC1", "Cc1nc(C)c(C(=O)N2CCC[C@@H](C[NH+]3CCCCCC3)C2)s1", "O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCC[C@@H](C(O)=NC2CC2)C1", "Cc1cc(Cl)ccc1NC(=O)C1CCCN(c2ccccc2)C1", "CC1(C)C[C@@H](NC(=O)c2cnc(-c3ccccc3)nc2)CCS1", "Cc1nccnc1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1cc(Cl)cnc1NC(=O)[C@H]1CCCN(c2ccccn2)C1", "O=C(C[NH+]1CCOCC1)C1CCN(Cc2ccc(Cl)cc2)CC1", "CC(=O)N1CCC([NH+]2CCN(Cc3ccccc3Cl)CC2)CC1", "O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cnc(Cl)cn1", "Cc1cc(Cl)cnc1NC(=O)C1CCN(c2ncccn2)CC1", "C[NH+]1CCC[C@H](NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2Cl)C1", "O=C(N[C@H]1CCCN(c2ncccn2)C1)c1ccc(Cl)cc1Cl", "O=C([O-])N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "O=C(c1ccc(Cl)cn1)N1CCC(Cc2ccc(Cl)nc2)CC1", "O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CC[C@@H]2CCCC[NH+]21", "O=C(Nc1nc(-c2ccccc2)ns1)[C@H]1CC12CCCC2", "Cc1nc(C(N)=O)sc1C(=O)Nc1ccc(Cl)c(Cl)c1", "CCC1(NC(=O)N[C@@H]2CCC[C@@H](O)C2)CCCC1", "CC(C)C(=O)Nc1ccc(C(=O)N2CC[C@@H]([NH3+])C2)cc1", "O=C(NC1CCCCC1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "Cc1cc2ncc(C(=O)NCc3cccc(Cl)c3)cc2s1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccnc(Cl)c1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)nn1", "Cc1nccnc1C(=O)NC1CCN(c2ccc(Cl)cn2)CC1", "CC(C)[NH+]1CCN(C(=O)c2ccc(-c3c[c-]cnc3)nc2)CC1", "O=C(N[C@H]1CC12CCC2)c1cnnn1-c1ccc(Cl)cc1", "O=C(Nc1nnc(-c2cccs2)s1)[C@H]1CC12CCCCC2", "CN(Cc1ncccc1Cl)C(=O)c1ccc2cc(Cl)ccc2n1", "O=C(NCc1cccs1)C1=NNC1=Nc1cc(Cl)ccc1Cl", "Cn1cc(C(=O)N[C@H]2CCC23CCC3)c(-c2cccs2)n1"], "t_gen": 43.109, "t_surrogate": 0.0, "t_oracle": 43.109, "t_ddpp": 4.975, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3350, "cumulative_ddpp_steps": 6700, "wall_sec": 6272.916, "elapsed_sec": 48.084}
{"epoch": 134, "f_star": 0.9744882583618164, "n_oracle_calls": 16740, "epoch_fa_scores": [-0.998589038848877, -1.354749321937561, -0.725041925907135, -1.0656977891921997, -1.7328439950942993, -0.2504900395870209, -0.3500627279281616, -0.5252125859260559, -0.28389641642570496, -0.8401559591293335, -0.47447454929351807, -0.5785218477249146, -0.8775714039802551, -0.7732555866241455, -1.2281644344329834, -0.49565359950065613, -1.0979350805282593, -0.9703106880187988, -1.0610558986663818, -0.6531429290771484, -1.1323643922805786, -0.3689185678958893, -0.4728733003139496, -0.11634913086891174, -0.7330361008644104, -0.5465767979621887, -0.26938849687576294, -0.4114846885204315, -0.4229411482810974, -1.3281476497650146, -0.5812503099441528, -0.44553831219673157, -0.6361533403396606, -0.8262520432472229, -0.6580373048782349, -0.8532275557518005, -0.5721221566200256, -1.3973755836486816, -0.4179289937019348, -0.6507050395011902, -0.5551514625549316, -0.5637544393539429, -0.6414329409599304, -0.8447000980377197, -1.2526614665985107, -0.7674890160560608, -0.9321560263633728, -0.8297803401947021, -0.7998015284538269, -0.6558572053909302, -0.9384359121322632, -0.9855964779853821, -0.6556040048599243, -0.8685520887374878, -0.9654943346977234, -1.48784339427948, -0.5785664319992065, -1.2038843631744385, -1.1095058917999268, -0.9612950086593628, -0.6870918869972229, -0.7324460744857788, -0.8995494842529297, -0.7173767685890198, -0.411834180355072, -0.5330387949943542, -0.8886787295341492, -1.0058425664901733, -0.5462310910224915, -0.7187163829803467, -0.7196500897407532, -0.7099028825759888, -0.6798384785652161, -1.0536134243011475, -0.593490719795227, -0.4610830247402191, -0.5892646908760071, -0.4587031602859497, -0.2330220639705658, -0.5716368556022644, -0.6073956489562988, -0.635632336139679, 0.07889477908611298, -0.9769590497016907, -0.9176110625267029, -1.3485150337219238, -0.8506753444671631, -0.36248403787612915, -0.399666965007782, -1.4331327676773071, -0.4651550352573395, -1.168730616569519, -0.6899182796478271, -0.613957405090332, -1.0040736198425293, -0.9268675446510315, -0.5339968204498291, -0.8049957156181335, -0.83856201171875, -0.5850018858909607, -0.37372156977653503, -0.9428867101669312, -0.7978883385658264, -0.47004321217536926, -0.5783122181892395, -0.9778587222099304, -0.37710919976234436, -0.6008268594741821, -0.6853070855140686, -0.8837153315544128, -0.6164398789405823, -1.1623146533966064, -0.6740873456001282, -0.9856706857681274, -0.8315754532814026, -0.567183792591095, -1.1985143423080444, -1.1156208515167236, -0.591743528842926, -0.8771442770957947, -0.5143659114837646, -0.4084629416465759, -0.9029203653335571, -0.7102124094963074], "epoch_fa_smiles": ["CCOc1cccnc1NC(=O)c1cc2nccnc2[nH]1", "O=C(Nc1ccc(N2C[CH-]S(=O)(=O)C2)nc1)c1ccccn1", "Cc1nnsc1CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "O=C(NCc1nncs1)c1ccc(-c2ncccn2)cc1", "Clc1ccc(CN2CCCCC2)cc1", "O=C(N[C@@H]1CCC[NH+](C2CCCCC2)C1)c1c(Cl)cc(Cl)cc1Cl", "O=C(NCc1ncccc1C(F)(F)F)c1ncc(Cl)cc1Cl", "Cc1cccnc1N1CCN(C(=O)c2nnc(-c3ccccc3)s2)CC1", "Cc1ccc(C(=O)Nc2nc(-c3nc4c(s3)CCC4)ns2)s1", "Cc1ncsc1C(=O)NCc1nnc(-c2ccccc2)s1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1ncc2c(n1)CCCC2", "C[C@H]1CN(C(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2)CC[NH2+]1", "COc1ccc([C@H](C)NC(=O)c2ccc(Cl)cc2Cl)cc1", "C[C@@H]1SCCN(C(=O)c2ccc(CN3CC[NH+](C)CC3)cc2)[C@@H]1C", "CNC(=O)Nc1ccc(C(=O)N2CCS[C@@H](C)C2)cc1", "O=C(Nc1ccc(F)cn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(NCc1nnc(-c2ccccc2)s1)[C@@H]1CCCNC1", "O=C(NCc1ccc(Cl)cn1)Nc1ccc(Cl)nn1", "O=C(NCc1ncccn1)c1cccc(-c2nn[n-]n2)c1", "O=C(Nc1ccc2c(n1)CCCC2)c1cccc(-c2nn[n-]n2)c1", "O=C(NCc1nnc(-c2ccccc2)s1)[C@H]1CCC[NH2+]C1", "O=C(Nc1nc2cc(Cl)ccc2s1)c1nnc(-c2ccccc2)s1", "Cc1nnc(NC(=O)C2CN(c3ccc4c(n3)CCC4)C2)s1", "CC(C)(C)c1ncc(Cl)cc1NC(=O)c1ncc(Cl)cc1Cl", "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1)c1nc2c(s1)CCCC2", "C[NH+]1CCN(c2ccc(Cl)c(NC(=O)c3ccc(Cl)cn3)c2)CC1", "Cc1ccnc(N2CCC(NC(=O)c3ncc(Cl)cc3Cl)CC2)n1", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1ccc(Cl)cc1Cl", "Cc1nnc(CN2CCN(C(=O)c3nc4ccccc4s3)CC2)s1", "O=C(CSCc1ccc(Cl)cc1)Nc1ccnnn1", "O=C(c1ncc(Cl)cc1Cl)N1CCC[C@@H](Oc2ccc(Cl)cc2)C1", "Cc1nnc(NC(=O)c2cccc(-c3ccc(Cl)cc3)c2)c(C)n1", "Cc1ccc(CNC(=O)c2cc3c(s2)CCC[C@H](C)C3)nn1", "Cc1nnsc1CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "C[NH+]1CC[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C[C@@H]1c1ccccc1", "O=C(c1ccc(-c2ccncc2)cc1)N1CCN(c2ncccn2)CC1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1cc2ccccc2[nH]1", "O=C(c1ccc(C[NH+]2CC[C@]3(CC[NH2+]C3)C2)cc1)N1CCCCC1", "C[C@@H]1CCc2sc(C(=O)N[C@@H](C)c3ccc(Cl)cn3)nc2C1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1cc2ccccc2o1", "C[C@@H]1CCCCC[C@H]1NC(=O)c1ccc(-c2nnc3n2CCCC3)cc1", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(NCc1cc2ccc(Cl)cc2s1)N1CCC(F)(F)CC1", "C[NH+]1CCc2cc(C(=O)NCc3ccc(Cl)cn3)ccc2C1", "CC(C)C1CCCN1C(=O)Nc1cccc(CC#N)c1", "O=C(Nc1ccc(Cl)cc1)N1CCCN(c2ccc(Cl)nc2)CC1", "O=C(N[C@@H]1CCN(c2cccnc2)C(=O)C1)c1ccc(Cl)cc1", "CC(C)(C)[C@@H](O)CNC(=O)c1cnn(-c2ccc(Cl)cc2)n1", "CN1CCN(c2ccc(C(=O)Nc3ccc(Cl)cn3)cc2)C1=O", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1F", "CC(C)n1nncc1C(=O)NCc1ccc(Cl)nc1", "O=C(Cc1ccc(Cl)cc1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "Cc1nnc(C2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)s1", "C[C@@H]1C[C@@H](Nc2ccc(Cl)cn2)CC[NH+]1Cc1ccc(Cl)cc1", "C[C@@H]1CN(c2ccc(NC(=O)c3ccccc3)cc2Cl)C[C@@H](C)O1", "O=C(Nc1ccc(-c2cccnc2)cc1)[C-]1[CH-]S(=O)(=O)CC1", "O=C(Nc1ccc2c(n1)CCCC2)c1ccc(-c2nn[n-]n2)cc1", "C[C@@H]1CN(C(=O)N2CCC[NH+](Cc3ccc(Cl)cc3)CC2)CCO1", "O=C(NC1CCCC1)c1cnc2n[nH]nc2c1", "O=C1Cc2cc(C(=O)NCc3ccc(Cl)nc3)ccc2N1", "Cc1nnc(NC(=O)N2CC[C@@](C)(c3ccc(Cl)nc3)C2)s1", "CSc1nc(C)cc(C(=O)NCc2nc(C)cs2)n1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1)c1cn2ccccc2[nH+]1", "O=C(c1cccnc1)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1", "O=C(Nc1c(Cl)cc(Cl)cc1Cl)C1(c2ccncc2)CCCCC1", "Cc1cnc(N2CCC(NC(=O)c3nc4ccccc4s3)CC2)s1", "CC1(C)CCN(C(=O)Nc2nc3c(s2)CCCC3)CC1", "O=C(Nc1ccc(-c2cnccn2)nc1)[C@H]1C[NH2+]C12CCCCC2", "Cc1cc(Cl)cnc1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "Cc1nnsc1CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "Cc1nc(C)nc(-c2ccc(NCc3ccc(Cl)cc3)cc2)n1", "Cc1nc(-c2cccc(OCc3ccccc3)c2)nc(C)c1Br", "[S-]c1nc(SCc2ccc(-c3ccccc3)cc2)c2ccccc2n1", "C[C@@H]1CCCN(C(=O)c2ccc(C[NH+]3CC4COCC4C3)cc2)C1", "O=C(Nc1nc2c(s1)CCCCC2)c1ccc(-c2nc[nH]n2)cc1", "O=C(Nc1nc2ccccc2s1)c1csc(-c2cccc(Cl)c2)n1", "O=C(Nc1nc2ccccc2s1)[C@H]1CCC[C@@H]1c1ccc(Cl)cc1", "C[C@@H]1CCc2nc(CNC(=O)c3ccc(Cl)nc3)sc2CC1", "O=C(Nc1nc2c(s1)CCCC2)c1n[nH]c(-c2ccc(Cl)cc2)n1", "C[C@@H]1C[C@H]1C(=O)N1CCC(c2nc(-c3ccc(Cl)cc3)no2)CC1", "Cn1nnc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)n1", "CC1(C)CC[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "Cn1nc(C(C)(C)C)cc1C(=O)Nc1c(Cl)cc(Cl)cc1Cl", "O=C(NCc1ccccn1)c1ncc(-c2nn[n-]n2)cn1", "O=C(NCC1CCSCC1)c1ccc(-c2nn[n-]n2)cn1", "O=C(N[C@@H]1CC[NH2+]C1)c1ccc(Cc2ccccn2)nc1", "Cc1ncsc1CNC(=O)c1cccc(-c2nn[n-]n2)c1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1nc2ccccc2s1", "Cc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)nn2C)s1", "O=C(NCc1cc[n+](Cl)cc1)Nc1ccc(Cl)cc1", "Cc1nnc(NC(=O)c2ccc(-c3nc4ccccc4s3)cc2)s1", "O=C(NCc1ncccn1)c1ccc(N2CCCC2)nc1", "C[NH+]1CCN(C(=O)c2ccc(Cc3ccc(Cl)cc3Cl)cc2)CC1", "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "CC1(CNC(=O)Nc2ncc(Cl)cc2Cl)CCCC1", "CC1(C)CCCN(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)C1", "O=C(Nc1nc2cc(Cl)ccc2s1)c1ccc(N2CCCC2)cc1", "CN1CCN(c2ccc(C(=O)Nc3ccc(Cl)nc3)cc2)C1=O", "Cc1ncsc1CNC(=O)c1ccc(-c2nn[n-]n2)cn1", "Cc1csc(NC(=O)Cc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccnc(-c2ccc(Cl)cc2)c1)c1ncc(Cl)cc1Cl", "O=C(NCC(O)=NC1CCCCCC1)c1ccc(-c2nn[n-]n2)cc1", "Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(C)c1", "CC(C)c1cnc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)nc1", "O=C(Nc1ccnn1-c1ccc(Cl)cc1)c1nnc2n1CCCC2", "O=C(NCCOC1CCCCCC1)c1ncc(Cl)cc1Cl", "C[NH+]1CCN(c2ccc(NC(=O)c3ncnc(Cl)c3Cl)cc2)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1Cl", "Cc1csc(C(=O)Nc2ccc(-c3nnc4ccccn34)cc2)n1", "CSc1ccc(C(=O)NCc2nc3cnccc3s2)cc1", "COc1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)c(F)c1", "CN1CCN(Cc2ccc(CC(=O)c3ccc(Cl)cc3)cc2)CC1", "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)nn1C", "O=C(NCc1ccc(N2CCSCC2)nc1)c1cnns1", "Cc1nnc(NC(=O)NCc2ccc(Cl)cc2Cl)s1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "NS(=O)(=O)c1ccc(C(=O)NCc2ccc(Cl)cc2)s1", "CCCC[NH+]1CCCC[C@@H]1CNC(=O)c1ccc(Cl)nc1", "Cn1cc2c(n1)CC[C@@H](NC(=O)c1cc(C3CCCCC3)n[nH]1)C2", "CCSc1ccc(NC(=O)c2cnc3n2CCCC3)cn1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)nc1)c1ccc(Cl)cc1Cl", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1ccc(Cl)cc1Cl", "CC(C)(C)[C@]1(O)CCCN(C(=O)Nc2ncc(Cl)cn2)CC1", "O=C(c1ccc(-c2ncccn2)cc1)N1CCC(C(F)(F)F)CC1"], "t_gen": 42.452, "t_surrogate": 0.0, "t_oracle": 42.452, "t_ddpp": 4.428, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3375, "cumulative_ddpp_steps": 6750, "wall_sec": 6319.797, "elapsed_sec": 46.88}
{"epoch": 135, "f_star": 0.9744882583618164, "n_oracle_calls": 16864, "epoch_fa_scores": [-1.3092355728149414, -0.8346671462059021, -1.3501611948013306, -1.0971230268478394, -0.6221710443496704, -0.6239205598831177, -0.45747679471969604, -0.8822963237762451, -0.6281132102012634, -0.8007824420928955, -0.7680411338806152, -0.9282912015914917, -0.6350167989730835, -1.2236335277557373, -0.6473289132118225, -1.0201524496078491, -0.5601769685745239, -1.1290795803070068, -1.0501302480697632, -0.7122403979301453, -1.1857056617736816, -0.7547033429145813, -1.295453667640686, -0.6045932173728943, -1.1354992389678955, -0.9326934814453125, -1.5486003160476685, -0.542522132396698, -0.7538363337516785, -0.9820690751075745, -0.8617281913757324, -0.8707394599914551, -0.8943049907684326, -1.232752799987793, -0.8062497973442078, -1.5230257511138916, -0.7392796874046326, -1.558895468711853, -0.5964979529380798, -0.7843525409698486, -0.9699997305870056, -1.341383934020996, -0.8945894241333008, -0.6094732880592346, -0.572232186794281, -0.671352207660675, -0.5767816305160522, -0.9925287961959839, -1.0263428688049316, -0.6020852327346802, -0.6960436701774597, -2.1288206577301025, -0.9743342399597168, -1.2156554460525513, -0.9578350186347961, -0.8363766670227051, -0.9129224419593811, -1.5321576595306396, -0.6984716057777405, -0.646388053894043, 0.1979624480009079, -0.7878868579864502, -0.3417742848396301, -0.7080950140953064, -1.7444946765899658, -0.1154492199420929, -0.6626133322715759, -0.8674702048301697, -0.6831333637237549, -0.47418180108070374, -0.3452059328556061, -1.0186244249343872, -0.8982077836990356, -0.9403322339057922, -1.1357030868530273, -0.8147390484809875, -1.2468684911727905, -1.2815760374069214, -0.8587350249290466, -0.740270733833313, -1.183687686920166, -0.9394581913948059, -0.851586103439331, -0.9261205792427063, -0.7952879667282104, -1.3570142984390259, -1.4874439239501953, -0.8951071500778198, -0.790826141834259, -0.813763439655304, -0.6952186226844788, -0.6949335932731628, -1.2395598888397217, -0.634360134601593, -1.1872310638427734, -1.1491146087646484, -0.32292598485946655, -0.571114718914032, -0.3661530017852783, -0.67071932554245, -0.6763050556182861, -0.7664252519607544, -1.2393840551376343, -0.5282015204429626, -1.6678317785263062, -2.043943166732788, -1.6678317785263062, -0.29553481936454773, -2.182616710662842, -0.3806529641151428, -5.0, -1.9553364515304565, -0.8880763649940491, -0.6842244267463684, -0.7892459630966187, -0.9195692539215088, -1.103368878364563, -1.0222216844558716, -1.834822177886963, -1.8383151292800903, -1.1270440816879272, -1.5693355798721313, -0.9030206799507141, -1.1308735609054565], "epoch_fa_smiles": ["O=C(NC[C@@H]1CCOC1)Nc1ccc(Cl)cc1Cl", "COc1ccc(-c2nnc(CCc3cc(Br)nn3C)o2)cc1", "CSc1ccc(CCNC(=O)[C@@H]2CCCC[C@@H]2[NH3+])cc1", "C[C@@H]1C[NH+](C)CCN1C(=O)Nc1ccc(-c2ccncc2)cc1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NCc1nc2ccccc2s1)c1cc(Cl)cc(Cl)c1", "Cc1sc(C2CC2)nc1NC(=O)c1nc2ccccc2s1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nn3)CC2)cc1", "O=C(NCc1nc2cc(Cl)ccc2s1)c1ccc(Cl)cc1", "O=C(NCc1cnc2c(n1)CCCC2)c1ccc(Cl)cc1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cn3)nn2)cc1", "Clc1ccc(CSC2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1", "CC(C)[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1", "O=C(NCCc1ccc(Cl)cc1)c1cc(Cl)cc(Cl)c1O", "O=C(C1CCCN(CCc2ccc(Cl)cc2)C1)N1CCSCC1", "Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1", "Clc1ccc(C[NH2+][C@H]2CCCN(c3ccc(Cl)cc3)C2)cc1", "c1ccc2sc(-c3ccc(OCCN4CCCCC4)cc3)nc2c1", "Cc1nc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)sc1C", "C[C@H]1CN(Cc2ccc(Cl)cc2)CC[NH+]1Cc1cccnc1", "Clc1ccc(C[NH+]2CCc3nnc(CC4CCC4)n3C2)cc1", "Cc1c[c-]c(CCc2ccc(C(=O)N3CC[NH2+]CC3)cc2)cc1", "Cc1nccc(-c2cccc(C(=O)N3CC[C@H](C)C(C)(C)C3)c2)n1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "Clc1ccc(C[NH2+][C@H]2CC[NH2+]C[C@@H]2c2ccc(Cl)cc2)cc1", "O=C(NCc1cccnn1)Nc1ccc(Cl)cc1", "O=C(Nc1ncc(-c2ccccn2)nc1Cl)c1ccc(Cl)cc1", "O=C(Nc1ccc(N2CCSC2=O)cc1)c1ccc(Cl)nn1", "CC(=O)N1CC[NH+](CCc2ccc(-c3ncnn3C)cc2)CC1", "Clc1ccc(CNc2cnc(N3CCOCC3)nc2)cc1Cl", "Clc1ccc(C[NH2+]C2CCN(c3ccccn3)CC2)cc1Cl", "O=C(Cc1ccc(Cl)cc1)NCCc1ccc(Cl)cc1Cl", "Cc1nc(-c2ccc(OCCc3cncc(Cl)c3)cc2)no1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cn2n1", "O=C1C[C@@H](Cc2ccccc2)CN1Cc1ccc(Cl)cc1", "CC(C)c1ccc(NC(=O)c2nn(C)c3c2CCC3)cc1", "O=C([O-])NCCSc1ccc(-c2nn[n-]n2)cc1", "Clc1ccc(-c2cnc(NCc3ncc(Cl)cn3)nc2)cc1", "O=C(c1ccc(C2CC2)nc1)N1CCC[C@H](N2CCSCC2)C1", "COc1ccc(N2CCN(C(=O)c3ccc(C)cn3)CC2)nc1", "NC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1", "C[C@@H]1CN(C(=O)c2ccc(Cl)cc2)CCN1Cc1ccccn1", "O=C(Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl", "O=C(Nc1ccc(Cl)cc1)c1nc(-c2[c-]cccc2)nnc1Cl", "O=C(Nc1ccc(Cl)cc1)c1cnc(N2CCOCC2)c(Cl)n1", "O=C(NCc1ccc(Cl)cn1)c1nc2ccc(Cl)cc2s1", "O=C(NCc1ccc(Cl)cc1)c1cc2cc(Cl)ccc2[nH]1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)cc1)c1cnn2cc(Cl)cnc12", "CC(C)(C)C[NH3+]", "[CH2-]C(=O)N1C[CH-]N(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "O=C(Nc1ccc(CC(F)(F)F)cc1)C1(F)CCCCC1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)nn2)CC1", "O=C(c1ccc(Cl)cn1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Clc1ccc(-c2ccc(NCc3ccccc3)c(Cl)n2)cc1", "O=C(Cc1ccc(Cl)cc1)NC[C@@H](O)Cc1ccccc1", "Nc1cnc(NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)nn1", "Clc1ccc(CNc2nnc(-c3ccc(Cl)cc3)nn2)cc1", "Cc1c(C(=O)N2CCCN(c3cc(Cl)ccc3Cl)CC2)ccc(Cl)c1Cl", "COc1ncccc1C(=O)N1CCN(c2cccc(Cl)n2)CC1", "O=C(NCc1cc(Cl)ccc1Cl)c1c(O)cc(Cl)cc1Cl", "O=C(Nc1cccc(-c2cccnc2)c1)c1ncc(Cl)cc1Cl", "C[C@@H]1CN(C2CN(C=O)C2)C[C@H](C)O1", "O=C(NCc1cc(Cl)ccc1Cl)c1cc(Cl)c(Cl)cc1Cl", "Cn1nc(-c2ccc(Cl)cc2)nc1CSc1ccc(Cl)cc1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "CCN=C(O)[C@@H]1CCN(C(=O)c2cccc(-c3ccc(Cl)cc3)n2)C1", "O=C(c1nn(-c2cccc(Cl)c2)c2ccccc12)N1CCN=C(O)C1", "C[C@]1(c2ccc(Cl)cc2Cl)CCCN1C(=O)c1ccc2ccccc2n1", "COc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1", "Clc1ccc(CNc2ccc(Cl)c(N3CCOCC3)c2)nc1", "C[C@@H]1CCCC[NH+]1Cc1cc(C(=O)N2CCOCC2)ccc1Cl", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(CNc2nccnc2-c2ccc(Cl)cc2)cc1", "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "CC(C)(NC(=O)c1ccc(Cl)cc1)[C@@H](O)c1[c-]cccc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cnc(Cl)cn1", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cn1", "O=C(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1", "Clc1ccc(-c2ccc(CNc3ncc(Br)cn3)cc2)cc1", "Cn1nncc1C(=O)N1CC[NH+](CCc2ccc(Cl)cc2)CC1", "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "Cn1cncc1C(=O)N[C@@H]1CCN(c2cccc(Cl)c2)C1=O", "CC1(C)C[C@@H](c2ccccc2)[C@H]1NC(=O)c1ccccc1", "O=C(c1ccc(C[NH+]2CCOC23CCCC3)cc1)N1CCCC1", "O=C(Cc1nnc2n1CCCC2)NCc1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1)c1cnc(N2CCOCC2)c(Cl)c1", "O=C(NCc1cc(Cl)cc(Cl)c1)[C@@H]1C[C@@H]2CCCC[NH+]2C1", "O=C(c1nccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1", "O=C(NCc1nc2cc(Cl)ccc2s1)c1ccc(Cl)cc1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)cn2)CC1", "N#CCc1c[c]c(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)cc1", "Clc1cc(Cl)c(NCc2ccc(-c3nn[n-]n3)cc2)c(Cl)c1", "O=C(Nc1ccc(Cl)cc1)c1cnc(N2CC[NH2+]CC2)c(Cl)n1", "Clc1cc(Cl)c(C[NH+]2CCN(Cc3nn[n-]n3)CC2)cc1Cl", "C[C@H](NC(=O)Cc1ncccc1Cl)c1ccc(Cl)c(Cl)c1", "O=C(NCc1cc(Cl)cc(Cl)c1)c1cnc2c(c1)CCC2", "C[C@@H]1CCCC[C@@H]1NCc1cc(Cl)ccc1C(F)(F)F", "O=C1[C@H]([NH2+]Cc2ccc(Cl)cc2)CCN1c1ccccc1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ncc1Cl)c1ccccn1", "Clc1cc(Cl)cc(Cl)c1", "Clc1ccccc1", "Clc1cc(Cl)cc(Cl)c1", "C#CC(C)(C)C(O)=NC(C)C(O)=Nc1c(Cl)cc(Cl)cc1Cl", "C1CCCCC1", "CN(C(=O)CSCC(C)(C)C)C(O)=Nc1c(Cl)cc(Cl)cc1Cl", "O=C1CN2CCN1CC2", "Cc1ccc(Cl)cc1", "Cc1ncccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "COc1ccc(N2CCN(C(=O)c3nc(C)sc3C)CC2)cc1", "Nc1nc(NC(=O)c2ccc(Cl)cc2)cnc1-c1ccccc1", "N#Cc1ccc(C(=O)NCc2cc(Cl)cc(Cl)c2)nc1", "C[C@H](C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1)S(=O)(=O)[O-]", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "NC(=O)c1ccc(Cl)cc1", "SCCc1ccc(Cl)cc1", "Cc1n[nH]nc1CNC(=O)Nc1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)cc1)Sc1ccccc1", "Cc1nc(-c2ccc(NCCc3ccc(Br)cc3)cc2)n[nH]1", "CC(=O)c1ccc(NC(=O)Cc2cnc(Cl)cn2)cc1"], "t_gen": 39.159, "t_surrogate": 0.0, "t_oracle": 39.159, "t_ddpp": 4.711, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3400, "cumulative_ddpp_steps": 6800, "wall_sec": 6363.668, "elapsed_sec": 43.87}
{"epoch": 136, "f_star": 0.9744882583618164, "n_oracle_calls": 16988, "epoch_fa_scores": [-0.6720594763755798, -0.6878732442855835, -0.6759971380233765, -0.6428192257881165, -0.7728518843650818, -0.9097732901573181, -0.6052935719490051, -0.41667282581329346, -0.7065998315811157, -0.5214754343032837, -0.7754504680633545, -0.5071096420288086, -1.914096713066101, -0.9095087051391602, -0.7540686726570129, -0.5466998815536499, -0.7245956063270569, -0.8277913331985474, -0.6809089779853821, -0.7195850014686584, -0.6013933420181274, -0.8329006433486938, -0.7854850888252258, -0.6500418782234192, -0.5863130688667297, -0.9011064171791077, -0.9698336720466614, -0.8475530743598938, -0.5760800242424011, -0.6546199917793274, -0.6111088395118713, -0.6941483020782471, -0.6918434500694275, -0.37320685386657715, -0.7502701878547668, -0.7313318848609924, -0.8671292662620544, -0.6967962980270386, -0.9629255533218384, -0.573488175868988, -0.6894087791442871, -0.8099554181098938, -0.7295945286750793, -0.5245842337608337, -0.7231881022453308, -0.8904691338539124, -0.7779675722122192, -0.815571665763855, -0.8455312848091125, -0.73291015625, -0.6935806274414062, -0.5909100770950317, -0.4628363847732544, -1.2361884117126465, -0.5456024408340454, -2.1536269187927246, -1.23731529712677, -0.5781985521316528, -0.567159116268158, -0.5965823531150818, -0.7074861526489258, -0.6971209645271301, -0.47141537070274353, -0.7771731019020081, -0.6878759860992432, -0.5131858587265015, -1.7658171653747559, -0.6944000720977783, -0.6409527063369751, -0.6103377342224121, -0.5411009788513184, -0.7343640327453613, -0.7844222784042358, -0.5932518243789673, -0.7990654706954956, -0.8703633546829224, -0.7488584518432617, -0.6345834136009216, -0.5863170027732849, -0.5101603269577026, -0.7452834844589233, -0.40723326802253723, -0.6905044317245483, -0.7146062850952148, -1.098700761795044, -0.9566240906715393, -0.9851526021957397, -0.684228777885437, -0.49246373772621155, -0.7833089232444763, -1.151951551437378, -0.7894132733345032, -0.6509034633636475, -0.5640943050384521, -0.5309150815010071, -1.3910918235778809, -0.614028811454773, -0.5267132520675659, -0.9936690330505371, -1.1552084684371948, -0.4239296317100525, -0.5030034184455872, -0.5981299877166748, -0.4708341658115387, -0.5926077961921692, -1.1664870977401733, -0.6015997529029846, -1.2731910943984985, -1.759039044380188, -0.7623306512832642, -0.4948006868362427, -0.6136290431022644, -1.1629613637924194, -1.0769834518432617, -0.396256685256958, -1.1385552883148193, -0.5079730153083801, -0.9834272861480713, -0.6465728282928467, -0.7822740077972412, -0.6622954607009888, -0.4825282394886017, -0.27953726053237915, -0.34001636505126953], "epoch_fa_smiles": ["CC(C)c1ccc(Cl)c(NC(=O)c2cnc3ccccc3c2)c1", "Cn1nnc(-c2cccc(Cl)c2)c1NC(=O)c1ccns1", "O=C(Nc1ccc(C(F)(F)F)nn1)c1cc(Cl)ccc1O", "O=C(Nc1ccccn1)c1nc(-c2nc3ccccc3s2)n[nH]1", "Cn1nnnc1CC(=O)Nc1cccc(-c2ccccc2Cl)c1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "N#Cc1ccc(CNS(=O)(=O)c2cc(Cl)cc(Cl)c2Cl)cc1", "Cc1nnc(CCNC(=O)c2nc3cc(Cl)ccc3s2)s1", "Cc1nnc(-c2ccc(NC(=O)c3cnn(C)n3)cc2)s1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1cccc(Cl)n1", "O=C(c1ncc(Cl)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "Cc1c(C(=O)Nc2ccccc2Cl)nnn1-c1ccc(Cl)cc1", "CS[C@H]1CCS(=O)(=O)C1", "C[C@@H]1CCCC[NH+](Cc2nnnn2Cc2ccc(Cl)cc2)C1", "N#CCNC(=O)c1ccc(-n2cnc3cc(Cl)ccc32)cc1", "O=C(c1cc(Cl)ccc1Cl)N1CCC[C@H]1Cc1ccc(Cl)cc1", "COc1ccc(Cl)c(C(=O)N[C@@H](C)c2nnnn2C)c1", "CCc1c(C(=O)Nc2ccc3c(c2)CC[NH2+]C3)cnn1C", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1nc2cccnc2s1", "Cn1nc(NC(=O)c2nn[n-]n2)c(-c2ccc(Cl)cc2)n1", "Cc1cc(NC(=O)c2ncn[nH]2)n(-c2ccc(Cl)cc2)n1", "O=C(NCc1ccc(Cl)cn1)c1cc2cc(Cl)ccc2[nH]1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cn2ccccc2[nH+]1", "c1cc(-c2nc(C3CC[NH+](CC4CCSCC4)CC3)no2)ccn1", "Clc1ccc(-c2noc(C3CC[NH+](CC4CC4)CC3)n2)cc1", "Cc1cnc(CNC(=O)c2cnc3cc(Cl)ccc3n2)s1", "Cn1nnc(C(F)(F)F)c1NS(=O)(=O)c1ccc(Cl)cc1", "O=C(Nc1cc(Cl)ccc1Cl)[C@@H]1C[C@@H]1c1ccc(Cl)cc1", "Cn1cc(C(=O)Nc2ccc(Cl)cc2)c(-c2nn[n-]n2)n1", "COc1cnc(C(=O)NCc2ncccc2Cl)c(Cl)n1", "C[C@@H](NC(=O)c1ccc2nn[nH]c2n1)c1nc2ccccc2s1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2nccnc2Cl)CC1", "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2cccnn2)CC1", "O=C(NCC(=O)N1CCSCC1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(Cl)cc1Cl)c1cncc(N2CCOCC2)n1", "O=C(Nc1ccc(Cl)c(Cl)c1)NC12CCCC[NH+]1CCC2", "O=C(Nc1cnc2c(c1)CCC2)c1ccc(-c2nn[n-]n2)nc1", "Clc1cccnc1CNc1ccc(-c2nc3ccccc3[nH]2)cc1", "CC(C)C(NC(=O)c1ccc(-c2nn[n-]n2)cc1)C(C)C", "O=C(Nc1cc(Cl)ccc1Cl)C1CCN(c2ccccn2)CC1", "Cn1nncc1C1CCN(C(=O)Nc2cc(Cl)ccc2Cl)CC1", "CCc1nc2ccc(NC(=O)c3nc4ccccc4s3)cc2o1", "COc1ccc(CNC(=O)c2ncccc2I)cc1Cl", "Cc1nc2cc(C(=O)NCc3ccc(Cl)nc3)ccc2[nH]1", "NC(=O)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc1", "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccc2)CC1", "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ncccn2)CC1", "Clc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "Cc1nc(-c2cccc(NCc3ncc(Cl)cc3Cl)c2)no1", "Cc1nnc(CNC(=O)c2cnc3cc(Cl)ccc3n2)s1", "Clc1ccc2nc(-c3ccccc3)cnc2c1", "O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1nccnc1F", "FC(F)F", "O=C1[C@H]([NH2+]Cc2ccccc2)CCN1c1cccc(Cl)c1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "O=C(Nc1nc2ccccc2s1)c1nnc(C2CC[NH2+]CC2)s1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "Clc1ccc(OCc2nc(-c3cc(Cl)ccc3Cl)no2)cc1", "C[C@@H]1CCCN(C(=O)CNC(=O)[C@@H]2CCc3cc(Cl)ccc32)C1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1noc2ccccc12", "Cc1sc(NCc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1", "O=C(NC1CC[NH2+]CC1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "O=CNc1ccc(Cl)c(Cl)c1", "Cc1nc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)cs1", "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2cccnn2)CC1", "Cc1nnc(CN2CC[NH+](Cc3cc(Cl)ccc3Cl)CC2)s1", "Cc1nn(-c2ccccc2Cl)nc1C(=O)Nc1ccc(Cl)cc1", "Cc1nc(-c2ccccc2)nnc1C(=O)N[C@@H]1CCC[C@@H](C)C1", "Cc1nnc(NC(=O)c2cccc(-c3ccccc3)c2)c(C)n1", "Cn1nnnc1C1CC(NC(=O)c2ccc3ccccc3n2)C1", "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3Cl)cn2)CC1", "C[C@H]1CCCN(c2ccc(C(=O)Nc3ccccc3Cl)cn2)C1", "C[NH+]1CCC[C@@H](CNC(=O)c2n[nH]c3cc(Cl)ccc23)C1", "O=C(NCc1ccc(Cl)cn1)c1n[nH]c2cc(Cl)ccc12", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(-c2nn[n-]n2)nn1)c1cnc2nc[nH]c2c1", "Cn1cc(NC(=O)c2cnns2)c(-c2ccc(Cl)cc2)n1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)nn1", "O=C(Nc1cc(Cl)ccc1Cl)c1ccnc(N2CCOCC2)n1", "Cn1cc(CNC(=O)c2cnc3cc(Cl)ccc3n2)cn1", "Cc1nc(Cc2ccccc2)c(Cc2ccccc2)nc1O", "Clc1ccc(C[NH+]2CCC(Nc3ccc(Cl)nn3)CC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2[nH+]1", "O=C(Nc1nc(-c2ccccc2)ns1)c1nc2cccnc2s1", "CCn1nnnc1NC(=O)Cc1nc2cc(Cl)ccc2s1", "Cn1cnc(CNC(=O)c2ccc3cc(Cl)ccc3n2)n1", "CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1", "Cc1ccc(Cl)cc1NC(=O)c1ccc(N2CCOCC2)nn1", "C[C@@H]1CCn2nc(C(=O)NCc3ncccc3Cl)cc2C1", "c1cc(CSc2nc3c(s2)CCCC3)ncc1-c1nn[n-]n1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cn1", "C[NH+]1CCN(c2ncc(Cl)cn2)CC1", "Cc1nnc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)s1", "O=C(NC1CCN(c2ncc(Cl)cn2)CC1)c1ncccc1Cl", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nn3)CC2)cc1", "Clc1cnc(-c2ccccc2)c(Cl)n1", "CC(C)[NH+]1CCC(NC(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "O=C(Nc1ccc(C(F)(F)F)nn1)c1ccc(Cl)cc1Cl", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)nn1", "O=C(NCc1ncc2c(n1)CCC2)c1ccc(Cl)cc1Cl", "O=C(N[C@@H]1CCCN(c2ncc(Cl)cn2)C1)c1ccccc1Cl", "Cn1nnnc1NC(=O)NCc1ccc(Cl)nc1", "Clc1ccc(CNc2nc(Cl)cnc2C2CCCCC2)cc1", "CSc1ccc(CNc2ncc(S(C)(=O)=O)cn2)cc1", "COc1cnc(NC=O)nc1C", "CCc1c(C(=O)Nc2ccc3c(c2)CCCC3)nnn1C", "Cn1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1nc2ncccc2s1)c1ccc(-c2nn[n-]n2)cc1", "c1cnc2nc(-c3nn[n-]n3)sc2c1", "Cc1ccc(NC(=O)[C@H]2CCCC[C@@H]2c2cccc(Cl)c2)cc1", "C[C@@H]1CCCN(C(=O)Nc2nnc(-c3ccccc3Cl)s2)[C@H]1C", "O=C(Nc1cccc(N2CCSCC2)c1)[C@H]1CC12CC[NH2+]CC2", "Cc1nnc(-c2ccc(C(=O)Nc3ncccc3Cl)cc2)n1C", "C[C@H]1CCC[C@H](C(=O)Nc2cccc(N3CCNC3=O)n2)C1", "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ncccn2)CC1", "O=C(c1cc(Cl)ccc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "CN(C(=O)c1cnc(C(F)(F)F)cn1)c1ccc(Cl)cc1", "O=C(Nc1cc(Cl)ccc1Cl)c1ccc(C(F)(F)F)nn1", "O=C(Cc1cc(C(F)(F)F)c(Cl)c(Cl)n1)c1ccc(Cl)cc1", "O=c1n(-c2ccccc2)nc(-c2ccc(Cl)cc2Cl)n1C(F)(F)F"], "t_gen": 38.299, "t_surrogate": 0.0, "t_oracle": 38.299, "t_ddpp": 4.299, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3425, "cumulative_ddpp_steps": 6850, "wall_sec": 6406.266, "elapsed_sec": 42.598}
{"epoch": 137, "f_star": 0.9744882583618164, "n_oracle_calls": 17112, "epoch_fa_scores": [-0.7058175206184387, -0.46208181977272034, -0.5775136351585388, -1.6256378889083862, -0.9701842069625854, -1.4566322565078735, -0.8325753211975098, -1.3644130229949951, -0.8022057414054871, -1.2940857410430908, -0.6902050971984863, -0.7366483211517334, -0.6261224150657654, -1.1976770162582397, -5.0, -0.6813811659812927, -0.5995092391967773, -0.5779502987861633, -0.82364821434021, -0.5614687204360962, -0.6026719212532043, -1.0116177797317505, -0.5774829387664795, -0.7801817059516907, -0.7725173234939575, -0.7621198296546936, -0.8726134300231934, -0.813442051410675, -0.6840929985046387, -0.7103326916694641, -1.2147732973098755, -0.8697822690010071, -1.81825852394104, -0.9311127066612244, -0.6463649272918701, -1.1995192766189575, -0.8953384160995483, -0.15338443219661713, -0.8289072513580322, -0.7506809830665588, -0.5177330374717712, -0.9112195372581482, -0.8641319274902344, -0.8816289901733398, -0.6553875207901001, -0.7266764044761658, -1.3878772258758545, -0.5203970670700073, 0.02005225606262684, -0.49816152453422546, -0.49805164337158203, -0.9529567956924438, -1.4503408670425415, -0.6125092506408691, -0.29031485319137573, 0.021558111533522606, -0.2216283231973648, -0.8953396677970886, -0.7477286458015442, -0.5456908345222473, -0.6911104917526245, 0.1525759994983673, -0.6200351715087891, -1.1513558626174927, -0.7276090383529663, -0.7634956240653992, -0.6816397905349731, -0.7348433136940002, -0.6148141026496887, -0.7682927250862122, -0.668484091758728, -1.0288091897964478, -1.07925283908844, -0.7501726150512695, -0.05547570064663887, -0.7275844216346741, -0.7218701839447021, -1.0488964319229126, -0.6365558505058289, -0.7139534950256348, -0.614322304725647, -0.8080425262451172, -0.8332991600036621, -0.9846174716949463, -1.0038388967514038, -0.7167261838912964, -0.5963424444198608, -0.4702460467815399, -0.9765516519546509, -0.6805236339569092, -1.1255033016204834, -0.7612669467926025, -0.877322793006897, -1.137837529182434, -0.8467711210250854, -0.9851622581481934, -0.09080016613006592, -1.023199200630188, -1.224680781364441, -1.2676794528961182, -0.7425907850265503, -0.4564426839351654, -0.9497915506362915, -1.206703782081604, -0.7581195831298828, -0.8473562598228455, -0.22851921617984772, -0.4817434847354889, -0.8862301707267761, -0.9540005922317505, -0.9701882600784302, -0.7661477327346802, -0.6580583453178406, -0.822292685508728, -0.44068068265914917, -0.47052744030952454, -0.7866937518119812, -1.2754876613616943, -0.6874858736991882, -0.9190990924835205, -0.7385153770446777, -0.6135870814323425, -1.1984106302261353, -0.9576416611671448], "epoch_fa_smiles": ["Cc1nc(Cl)ccc1C(=O)N[C@@H]1CCC[NH+](C2CCCCC2)C1", "CC(C)(C)C1CCC(NC(=O)c2ccc(Cl)nc2Cl)CC1", "CC(C)c1nnc(C(=O)NC2Cc3ccc(Cl)cc3C2)s1", "CN1CCN(c2ccc(Cl)cn2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "C[C@H]1CN(C(=O)NC[C@@H]2CCOC3(CCCC3)C2)CCS1", "CC(C)c1ccc(N2CCN(C(=O)c3ncncn3)CC2)cc1", "CC(C)c1ccc(NC(=O)C(=O)N2CC[C@H](O)C2)cc1", "CCN1CC[NH+](C2CCN(C(=O)c3ccc(Cl)cn3)CC2)CC1", "O=C(CCCc1cncnc1)NC1CCC(c2cccs2)CC1", "O=C(NC1CCOCC1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "C[NH+]1CCC[C@@H](c2ccc(NC(=O)c3nccnc3Cl)cc2)C1", "Cc1nc(C(=O)NCCC(F)(F)F)ncc1N1CCCC1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)[C@@H]1CC=CCC1", "CC(C)C[NH+]1[C@H]2CC[C@H]1CN(C(=O)c1nccnc1Cl)C2", "CC(C)c1cncc(C(=O)N2CCN(c3ncccn3)CC2)n1", "O=C(Nc1cnc(Cl)nc1Cl)[C@@H]1CCCN(c2ccccc2)C1", "CC(C)N1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1C", "O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CCC[NH+]1C1CCCC1", "Cn1nnnc1-c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1", "O=C(N[C@H]1CCC[NH+](C2CCCCC2)C1)c1ncc(Cl)cc1Cl", "Cn1nnc(C(=O)NC2(c3ccc(Cl)cc3)CCCC2)n1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2nnnn2C)cn1", "C[C@@H]1CCC[C@@H](NC(=O)Nc2nn(C)c3c2CCCC3)C1", "Cc1nnc(C2CCN(C(=O)N[C@@H]3CC[C@@H](C)C3)CC2)s1", "C[C@H]1CCCN(c2ccc(C(=O)Nc3ncccc3Cl)cn2)C1", "Cc1nn(C)cc1C(=O)NC1CC(c2ccc(Cl)cc2)C1", "CC(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(N2CCOCC2)nn1)c1ccc(Cl)cc1Cl", "O=C(Nc1cnnn1C1CCCCC1)c1cc2cccnc2s1", "O=C(N[C@@H]1CCC[NH2+]CC1)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "CC(=O)N1CC[C@@H](NC(=O)c2cccc(Cl)n2)[C@@H](C)C1", "O=CNc1ccc(Cl)nn1", "O=C(NCc1ccc(Cl)c(Cl)c1)N1CC2(CCCCC2)C1", "O=C(NC1CN(c2ccc(Cl)cn2)C1)c1ccc(Cl)nn1", "Cn1cc(-c2noc(C3CCN(C=O)CC3)n2)cn1", "Cc1ccc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)nn1", "Cc1nc(-c2ccc3c(c2)CCCC3)c(C)nc1C(=O)N1CC[NH2+]CC1", "CC(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)N1CC[NH+]2CCC[C@@H]2C1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ncccc2Cl)CC1", "CC(C)(C)CCNC(=O)c1cnn(-c2ccc(Cl)cc2)n1", "C[C@H]1C[C@@]1(NC(=O)N1CCCCC1)c1cc(Cl)cc(Cl)c1", "NC(=O)C1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "Cc1nnc(C2CCC(NC(=O)c3nonc3C)CC2)s1", "O=C(N[C@H]1CC[C@H]2CCCC[NH+]2C1)c1cnc(-c2cccs2)s1", "C[C@@H]1CCN(C=O)C[C@H]1c1ccc(Cl)cc1", "O=C([C@@H]1CCC2(CC[NH2+]CC2)C1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1nc2ccc(C(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2s1", "C[C@@H]1CCC[C@H]1[NH+]1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(Cl)nn1)C1CCN(c2ncccc2Cl)CC1", "O=C(N[C@@H]1CCC[C@@H](c2cccnc2)C1)[C@@H]1CCCCC1(F)F", "CC(C)(C)O[C@@H]1CN(C(=O)c2ccncc2)CC[S+]1[O-]", "Cc1ccc(C(=O)N2CC[C@]3(CCN3c3cnccn3)C2)cc1Cl", "O=C(Nc1cnc(N2CCCCC2)nn1)c1ncc(Cl)cc1Cl", "C[C@H]1CN(C(=O)c2cc(Cl)c(Cl)c(Cl)c2)CCN1c1ncccn1", "CCc1nsc(C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)n1", "Cc1cnc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cn1", "CC[C@@H](C)C[NH+]1CCC(NC(=O)c2ncc3ccsc3n2)CC1", "Cc1nc([NH+]2CC(NC(=O)c3ccc(Cl)cn3)C2)c(C)s1", "CC1(C)CC(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "Cc1nc2ccc(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)nc2s1", "Cn1c(Cl)cnc1CNC(=O)[C@H]1CCC[C@@H](C(C)(C)C)C1", "C[NH+]1CCC[C@@H](CNC(=O)c2cnc3c(c2)CCCC3)C1", "O=C(Nc1ccc(-c2nnc3n2CCCC3)cc1)[C@@H]1CCSC1", "Cc1nc2ncc(C(=O)N[C@@H]3CCO[C@@H]3C(C)C)cc2[nH]1", "O=C(Cc1nnc(-c2ccccn2)s1)N1CC[C@H]2CCC[C@H]2C1", "Cc1nc(CNC(=O)N2CCc3ccccc3C2)sc1C", "C[C@H]1CCCC[C@H]1[NH+]1CCC[C@@H](C(=O)Nc2ccc(Cl)nn2)C1", "Cc1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)nn1", "Cc1nsc(NC(=O)c2ccc(N3CCCC3)c(Cl)c2)n1", "O=C(NC1CC(F)(F)C1)c1cnc(C2CCOCC2)nc1", "C[C@@]1(C(=O)c2nncs2)CCN(Cc2ccc(Cl)cc2)C1", "O=C(C1CC[NH2+]CC1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1nc2ccc(N3CCN(C(=O)c4ccc(F)cc4C)CC3)nc2s1", "O=C(c1ccc(N2CCS2(=O)=O)nc1)N1CC[C@H]2CCCC[C@@H]2C1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@@H](C2CCCCC2)C1", "C[C@H]1CCCCN1C(=O)CCN1CCN(C(=O)C2CC2)CC1", "C[NH+]1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1", "CN1CCC[C@@H](CNC(=O)c2nc3cc(Cl)ccc3s2)C1", "Cc1cc(NC(=O)c2nnnn2C)ccc1N1CCCC[C@@H]1C", "Cc1nnc(C[NH+]2CCN(C(=O)[C@@H]3CC[C@@H](C)C3)CC2)s1", "Cn1nnnc1-c1ccc(C(=O)N2CCCC(C)(C)C2)cc1", "O=C(c1ccc(CN2CCN3CCCC3C2)cn1)N1CCCC1", "[NH3+][C@H]1C[C@@H](NC(=O)C2CCN(c3ccc(Cl)cc3)CC2)C1", "C[C@H]1CCCN(c2ccc(C(=O)Nc3cncnc3Cl)cc2)C1", "Cc1nnc(N2CCN(C(=O)c3ccc4c(c3)C[C@@H](C)O4)CC2)s1", "Cc1nnc(C(=O)NC2CCC(c3nnc(C)s3)CC2)s1", "CC1(C)CC(NC(=O)c2cnc(-c3ccncc3)nn2)C1", "CC1CC(c2cccc(Cl)c2)CN1C(=O)c1ccc(CN)nc1", "CCc1nnc(NC(=O)N[C@@H]2CCC[C@@H](C)C2)s1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cnc(Cl)cn1", "Cc1nnc(N2C[C@H](NC(=O)c3cccs3)CC2=O)s1", "Cc1cncc(C(=O)Nc2ccc(N3CCCC3=O)cc2)n1", "C[C@H]1CCCN(C(=O)c2ccc(Nc3nccnc3Cl)cc2)C1", "C[C@@H]1CN(C(=O)NCc2nc3ccccc3s2)C[C@H](C)O1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCCC[C@@H]1c1ccc(Cl)c(Cl)c1", "CCCCC(=O)N1CCC[C@@H](C(=O)Nc2cnc(Cl)cn2)C1", "O=C(NC1CCN(c2cccc(Cl)c2)CC1)N1CCCCCC1", "C[C@@]1(c2ccc(Cl)cc2)CC[C@@H](NC(=O)[C@@H]2CC[NH2+]C2)C1", "Cc1cccc([C@@H]2CCCN(C(=O)Nc3nccnc3Cl)C2)c1", "Cn1nnnc1-c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1", "O=C(N[C@H]1CCC[NH+](C2CCCC2)C1)c1cnc2n1CCCC2", "C[C@@H]1CCC[C@@H](NC(=O)c2ccc(Cl)nc2)C1", "O=C(c1ccc(Cl)nn1)N1CCN(C(=O)C2CCCC2)CC1", "CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)C1", "Cc1nc(N2CCN(C(=O)[C@@H]3CCC[C@@H](C)C3)CC2)nc(C)c1C", "Cc1nc(C)c(C)c(NC(=O)N2CCC[C@@]3(CCC[NH+](C)C3)C2)n1", "CC[C@H](C)C[NH+]1CCC(NC(=O)c2nc3ccccc3s2)CC1", "C[NH+]1CCN(C2CC(NC(=O)c3ccc(Cl)cn3)C2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "Cc1ncc(C(=O)Nc2ccc(N3CC[C@H](C)C3)nn2)s1", "C[NH+]1CCC[C@H](C(=O)NCc2nc3ccc(Cl)cc3s2)C1", "Cc1c(C(=O)N2CC[NH+](C)[C@H](Cc3ccncc3)C2)cnn1C", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(C2CC[NH2+]CC2)cc1", "Cn1cnnc1CC1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "C[C@H]1CCCN(C(=O)NC2CCN(c3ncccc3Cl)CC2)C1", "CC1(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)C[NH2+]C1", "O=C(Nc1ccc(Cl)cc1Cl)c1cccc(C2CCCCC2)n1", "COc1ccc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1", "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ncncc1Cl)C1CCC(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(CCC2CC[NH2+]CC2)CC1", "Clc1ccc(CN2CC[NH+](CC3CC[NH2+]CC3)CC2)cc1Cl"], "t_gen": 51.333, "t_surrogate": 0.0, "t_oracle": 51.333, "t_ddpp": 4.666, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3450, "cumulative_ddpp_steps": 6900, "wall_sec": 6462.265, "elapsed_sec": 55.999}
{"epoch": 138, "f_star": 0.9744882583618164, "n_oracle_calls": 17236, "epoch_fa_scores": [-0.5918579697608948, -0.6958287358283997, -0.710725724697113, -1.5640175342559814, -0.6055493354797363, -0.5964142680168152, -0.7867452502250671, -0.6703770756721497, -0.6856504082679749, -0.8356474041938782, -0.8735716938972473, -0.9085110425949097, -1.5431283712387085, -0.6855226159095764, -1.0459253787994385, -1.5762890577316284, -0.7286396026611328, -0.8088933825492859, -1.2837740182876587, -0.719159722328186, -1.0298150777816772, -1.3414729833602905, -1.9115427732467651, -0.37783506512641907, -1.2507039308547974, -0.7321093082427979, -0.7209277749061584, -0.9437269568443298, -0.7462939620018005, -0.7527233362197876, -0.901249349117279, -0.6956638097763062, -0.9409557580947876, -1.2432289123535156, -0.6528763771057129, -0.571136474609375, -0.7267873287200928, -0.9328114986419678, -1.0715211629867554, -0.6958177089691162, -0.5913471579551697, -0.8942630887031555, -0.513250470161438, -0.8208999633789062, -1.0194920301437378, -1.33057701587677, -0.9000356793403625, -0.7368588447570801, -0.9530258178710938, -0.8137510418891907, -0.8674701452255249, -0.6577619314193726, -0.6898276209831238, -1.670387864112854, -1.1120989322662354, -0.9236645698547363, -0.8777123689651489, -1.632819414138794, -1.0808749198913574, -1.5521801710128784, -0.6204178333282471, -0.7561765909194946, -0.9322660565376282, -0.6162558197975159, -1.135977864265442, -0.4123879671096802, -0.8071118593215942, -0.9305627346038818, -0.500160813331604, -0.9119617938995361, -0.9907339215278625, -0.749599277973175, -0.8738597631454468, -0.5199534893035889, -0.6126605272293091, -0.9230850338935852, -1.5219343900680542, -0.8886430859565735, -0.7399517893791199, -0.4938862919807434, -0.989273190498352, -0.6056082248687744, -0.7606701850891113, -0.8473016023635864, -0.8890670537948608, -0.7647183537483215, -0.5531803965568542, -0.5180249214172363, -0.782984733581543, -0.7367609143257141, -0.616123378276825, -0.8451071381568909, -1.4357832670211792, -1.2817926406860352, -0.5581367611885071, -0.6727986335754395, -0.6215329170227051, -0.8388508558273315, -0.8487166166305542, -0.9978141784667969, -1.0700020790100098, -0.6351156234741211, -0.8288567066192627, -0.817533016204834, -0.9226486682891846, -0.8753622770309448, -1.0322929620742798, -0.7982811331748962, -0.5121652483940125, -0.5296393036842346, -0.7160668969154358, -0.6834361553192139, -1.1661595106124878, -0.6236037611961365, -1.0025852918624878, -0.7915242910385132, -1.3396893739700317, -1.4223500490188599, -0.8236281871795654, -0.6229549050331116, -0.8963065147399902, -1.1478772163391113, -0.6180275678634644, -0.6607089638710022], "epoch_fa_smiles": ["CNc1ccc(C(=O)N2CCN(c3cccc(Cl)n3)CC2)nn1", "O=C(Nc1ccnc(-c2ccccc2Cl)n1)c1ccc(Cl)cc1", "CC(C)N1CC[NH+](Cc2nc(-c3ccc(Cl)cn3)no2)CC1", "C[C@H](C(=O)NC[C@H]1CCS(=O)(=O)C1)C1CCCCC1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)nc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)s1", "Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "O=C(NC1CCCCC1)C1CCN(c2ncc(Cl)cc2Cl)CC1", "CSc1cccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)c1", "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)nn1", "Cc1nnc(-c2ccc(C(=O)N[C@H]3CC[C@@H](C)C3)cc2)s1", "C[NH+]1CCN(c2ccc(NCc3nccc(Cl)n3)cc2)CC1", "CC(C)(C)[C@@](C)(O)CNC(=O)Nc1ccc(Cl)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)nc2[nH]1", "FC1(F)C[NH+](Cc2nc(Cc3ccc(Cl)cc3)no2)C1", "N#CCc1ccc(C(=O)NCC2CCOCC2)cn1", "Cc1ncc(C(=O)Nc2cn(-c3ccc(Cl)cc3)nn2)s1", "Cc1nnc(C)c(NC(=O)c2ccc(C(=O)[O-])cc2)n1", "CCC(=O)N1CCN(c2cccc(C[NH+]3CCCCC3)c2)CC1", "C[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl", "O=C(Nc1nc2ccccc2s1)c1ccc(Cl)cc1", "NC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1", "[c-]1ccccc1-c1[c-]cccc1", "Clc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "c1cc(N2CCCC2)ccc1C[NH+]1CC[NH+](C2CC[NH2+]CC2)CC1", "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3Cl)cn2)nn1", "Cc1nnc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "COC1CC[NH+](Cc2ccc(-c3nc4ncccc4[nH]3)cc2)CC1", "O=C(NC1(c2ccc(Cl)cc2)CC1)c1ccc(F)nc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2s1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "Cc1nnc(C[NH+]2CCN(c3ccc(C4CC4)cn3)CC2)s1", "Clc1ccc(-c2ccc(OCc3ccnnc3)cc2)cc1Cl", "[O-][n+]1cc(NCc2ccc(-c3ccccc3)cc2)ccc1Cl", "O=C(c1ccc(Cl)nc1)N1CC[NH+](Cc2ncccc2Cl)CC1", "C[NH+]1CCN(Cc2nnc(Cc3ccc(Cl)cc3Cl)s2)CC1", "COc1ccc(Cc2nc(-c3ccc(Cl)c(Cl)c3)no2)cn1", "COc1ccc(C[NH+]2CCC(c3nnc4n3CCCC4)CC2)cc1", "CC(C)(C)Cc1ccc(NC(=O)c2ccc(Cl)cn2)cc1", "O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccccc2Cl)nn1", "C[C@@H]1CN(c2nncn2Cc2ccc(Cl)cc2)Cc2ccccc21", "CC(=O)C12C[C@H]1CC[NH+]2Cc1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ncnnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1ccc(F)cc1", "COc1ccc(C(=O)N[C@H]2CCC(C3=CC[NH2+]CC3)C2)cc1", "C[C@@H]1CN(C(=O)Nc2ccc(Cl)nc2)CC[C@H]1C(=O)[O-]", "O=C(Nc1nnc(-c2ccccn2)s1)c1cn2ccccc2n1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "Cc1ncncc1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "Cc1nccnc1NC(=O)C1(c2ccc(Cl)cn2)CCOCC1", "O=C(c1ccc(Cl)cn1)N1CC(Nc2ccc(Cl)nn2)C1", "NC(=O)[C@H]1CCC[NH+]1Cc1nnc(-c2ccc(Cl)cc2)s1", "SCc1ccc(Cl)cc1Cl", "C[C@@H]1CN(c2ccc(NC(=O)C3CCCCCC3)nc2)CC[NH2+]1", "Cc1cnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "C[C@H]1CCCC[C@@H]1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "CCc1cc(Cl)cnc1S", "c1ccc(-c2nnc(C[NH+]3CCC[C@H](c4ccncn4)C3)o2)cc1", "CC1(C)CN(C(=O)NCc2ccccc2)C12CCOCC2", "Cc1nnc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cn3)cc2[nH]1", "CC1(C)CCN(C(=O)NCc2ccc(Cl)c(Cl)c2)C1", "Cc1nc2n(n1)C[C@@H](CNC(=O)c1ccc(Cl)nc1)CC2", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "Clc1ccc(-n2nnc(SCc3ccc(Cl)cc3Cl)n2)cc1", "COc1cccc(C[NH+]2CCCN(c3ccc(Cl)cc3Cl)CC2)n1", "COc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1", "O=C(c1n[nH]c2c1CCCC2)N1CCC[C@H](Cc2nn[n-]n2)C1", "Cc1ncc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "Clc1ccc(C[NH+]2CCC(c3noc(C4CC4)n3)CC2)cc1", "Clc1ccc(C[NH+]2CCN(Cc3ncc(Cl)cn3)CC2)nc1", "O=C(c1ccc(Cl)cn1)N1CC[NH+](Cc2ccccc2Cl)CC1", "Cc1nnc(NC(=O)c2nnnn2-c2ccc(Cl)cc2)s1", "C[C@@H](Cc1ccc(Cl)cc1)NC(=O)c1ncc(Cl)cc1Cl", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)c[nH+]1", "NC(=O)c1ccc(Cl)c(Cl)c1", "NC(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "CC1(C)CC[C@H]1C(=O)Nc1nnnn1-c1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cn1)C1CCN(c2nccnc2Cl)CC1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cn1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)s1", "CCc1ccc(Nc2nc(C)n(-c3ccc(Cl)cc3)n2)nc1", "c1ccc(CN2CCN(c3nc(-c4ccccn4)ns3)CC2)nc1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "FC(F)(F)c1cccc(CN2CCC[C@@H]2C(F)(F)F)n1", "Cc1nc(C(=O)Nc2ncccc2Cl)nc(N2CCOCC2)n1", "Cc1n[nH]c(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccc(Cl)nc1)C1CN(c2ccc(Cl)cn2)C1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "O=C(Nc1nc2ncccc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1nnc(CC(=O)NCc2ccc(Cl)c(Cl)c2)s1", "COc1ccc(C[NH+]2CCC[C@]3(CC[NH+](C)C3)C2)cc1OC", "CC[C@H]1[C@H](C(=O)Nc2ccc(Cl)cc2)CCS1(=O)=O", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "C[C@]1(NC(=O)c2nnc(C(F)(F)F)s2)CC[C@@H](F)C1", "O=C(Nc1ccc2nnsc2c1)c1cccc(-c2nn[n-]n2)n1", "C[C@H]1C[NH2+]CC[C@H]1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Clc1ccc(CN2CC[NH+](Cc3ncccn3)CC2)cc1Cl", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "O=C(NC[C@@H]1CCC2(CC[NH2+]CC2)C1)c1ccc(Cl)nn1", "O=C(c1cccnc1)N1CC[NH+](Cc2ncc(Cl)cc2Cl)CC1", "C[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl", "Clc1ccc(C[NH2+]C2CCN(c3ncc(Cl)cn3)CC2)cc1", "COc1ccc(Cn2c(S)nnc2-c2ccc(Cl)cc2)cc1", "CCc1ncc(CNC(=O)[C@@H]2CC[NH2+]C[C@H]2C)cc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)C12CC[NH+](CC1)C2", "Clc1ccc(CNc2ccc(N3CCOCC3)nn2)cc1Cl", "O=C(Nc1ccc(N2CCCCC2)cn1)c1ncc(Cl)cc1Cl", "Cc1nnc(C(=O)Nc2nc(-c3cccc(Cl)c3)cs2)s1", "NC(=O)c1cnc(NC(=O)c2cnc3ccccc3n2)cn1", "O=C(Nc1ccc(-c2ncc(Cl)cc2Cl)cn1)N1CCOCC1", "O=C(NC1CC[NH2+]CC1)c1ccc(Cl)cc1Cl", "Cc1nc(-c2cccc(C(=O)Nc3nnc(C)s3)c2)n[nH]1", "Cc1ncc(C(=O)NC2CC[NH+](CCC(C)(C)C)CC2)s1", "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "CCCCCCCCCCCCc1ccc(OCc2n[nH]c(C)n2)cc1", "O=C(NCc1ccc(Cl)nc1)N1CCC2(CCOCC2)C1", "c1ncnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)n1", "Cc1nnc(N2CCC[C@H]2C(=O)Nc2ccc(Cl)cn2)s1", "Cc1cc(NC(=O)C2CCCO2)n(-c2ccc(Cl)cn2)n1", "CC(C)[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccn1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nnnn2c1", "Cc1ncc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)s1"], "t_gen": 39.1, "t_surrogate": 0.0, "t_oracle": 39.1, "t_ddpp": 4.552, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3475, "cumulative_ddpp_steps": 6950, "wall_sec": 6505.918, "elapsed_sec": 43.652}
{"epoch": 139, "f_star": 0.9744882583618164, "n_oracle_calls": 17360, "epoch_fa_scores": [-0.9639204144477844, -1.250285267829895, -0.7298536896705627, -0.9032109379768372, -0.8047827482223511, -0.9302404522895813, -0.5722593665122986, -0.768323540687561, -1.302781343460083, -0.8188440799713135, -0.7015217542648315, -0.704351007938385, -0.9607006311416626, -0.929349422454834, -1.0683045387268066, -0.515495777130127, -0.8711994290351868, -0.5039500594139099, -0.683654248714447, -0.6950816512107849, -0.9418056607246399, -0.4863150715827942, -0.705346941947937, -0.698835551738739, -0.6521481275558472, -0.6047505736351013, -0.9389098286628723, -0.7874560952186584, -0.7668933868408203, -1.1143839359283447, -1.0825517177581787, -0.6918076872825623, -1.0476775169372559, -0.6501238346099854, -0.7731167078018188, -0.2981157600879669, -0.6665125489234924, -0.6349201202392578, -0.6583318710327148, -0.6779835820198059, -1.0166136026382446, 0.060621682554483414, -0.22834014892578125, -0.9548772573471069, -1.2002971172332764, -0.6619341373443604, -0.8613060116767883, -0.5795643329620361, -1.7324951887130737, -0.5241832733154297, -0.7294588685035706, -1.5539216995239258, -0.8394141793251038, -0.81538987159729, -0.9356840252876282, -0.8268001675605774, -1.070864200592041, -1.2113133668899536, -0.7119313478469849, -0.6098144054412842, -0.7375621795654297, -0.6738800406455994, -0.6462188959121704, -0.9604222774505615, -0.7211081385612488, -0.6149368286132812, -0.6046095490455627, -1.2054150104522705, -0.6556003093719482, -0.3372359871864319, -0.7827671766281128, -0.906083881855011, -0.45050248503685, -0.7371681332588196, -0.7171947956085205, -0.6972707509994507, -0.7862050533294678, -0.8282694816589355, -0.09643414616584778, -0.36267778277397156, -0.5975440740585327, -0.6674116253852844, -0.8059597015380859, -0.8175528049468994, -0.6818735003471375, -0.8650135397911072, -0.4930284023284912, -0.6952401399612427, -0.7406551837921143, -0.9187813997268677, -0.7295030951499939, -0.7135860323905945, -0.08052493631839752, -0.7030762434005737, -0.6091127395629883, -0.7157559394836426, -0.7182687520980835, -0.9095771908760071, -0.7884942293167114, -0.35860148072242737, -0.9481759667396545, -0.8763322234153748, -0.5046034455299377, -0.5975818037986755, -1.0643370151519775, -1.440511703491211, -0.48266270756721497, -0.76573246717453, -0.37046903371810913, -0.7909173369407654, -1.7719593048095703, -1.2164175510406494, -0.39388370513916016, -0.3251050114631653, -0.6517491340637207, -0.6223647594451904, -0.6115232110023499, -0.6251667737960815, -0.5800187587738037, -0.5919196009635925, -0.9588993787765503, -0.9065450429916382, -0.6569729447364807, -0.7526559829711914], "epoch_fa_smiles": ["Cc1nnc(CC(=O)N[C@H]2CCN(c3ccccn3)C2)s1", "COc1ccc(C(=O)NCc2nnc(C)s2)cc1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "CC(=O)N1CCC(C(=O)Nc2ccc3ncccc3n2)CC1", "Cc1nn(C)nc1C(=O)N[C@@H]1CCCC[NH+](C2CCCCC2)C1", "C[C@@]1(NC(=O)c2ccc(Cl)nn2)CC[NH+](C2CCCC2)C1", "Clc1ccc(CSc2noc(-c3ccc(Cl)cc3Cl)n2)cc1", "O=C([C@@H]1CCC[NH+]1Cc1nc2ccccc2s1)N1CCSCC1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cn1", "C[C@@H]1CCCC[C@H]1Nc1ncc(C(=O)N2CC[NH+](C)CC2)cn1", "O=C(c1cnccn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "C[C@H](c1ccccn1)[NH+]1CCCN(Cc2ccc(Cl)cc2Cl)CC1", "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "Clc1ccc(N2CC[NH+](Cc3nnc(C4CC4)o3)CC2)cc1", "O=C([O-])c1csc(-c2ccc(C(=O)N3CCOCC3)cc2)n1", "O=C(Nc1ccccn1)C1CCN(c2nnc(Cl)cc2Cl)CC1", "CCCn1cc(C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)C2)nn1", "Cc1nc2nc(C(=O)N3CCC[C@H](CC4CC4)C3)sc2s1", "O=C(N[C@H]1Cc2ncnnc2C1)[C@@H]1CCC[NH+](C2CCCC2)C1", "O=C(c1nncs1)N1CC[NH+](Cc2nc3ccccc3s2)CC1", "Cn1cc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)cn1", "CCc1nnc(N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)s1", "Clc1ccc(-c2noc(Cc3ccc(-c4nccs4)cc3)n2)nc1", "CC1(C)CCC([NH2+]Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "C[C@H]1CC[C@]2(CCN(C(=O)c3cnn(-c4ccc(Cl)cc4)n3)C2)C1", "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC[C@@H]1c1cnns1", "CN(C)c1ccc(C(=O)N2CCC([NH+]3CCCCC3)CC2)cn1", "Cc1cc(C(=O)NCc2ccc3c(c2)C[NH2+]C3)nc(C)n1", "CC(C)C(=O)N1CC[NH+]([C@H]2CCCN(C(=O)C(C)(C)C)C2)CC1", "CC(C)[C@@H]1CCCN(C(=O)CS[C@@H]2CCNC(=O)C2)C1", "C[C@@H]1CN(C(=O)Nc2ccc(-c3ncccn3)cc2)[C@@H](C)CO1", "O=C(Nc1nc2ncccc2s1)c1cccc(-c2nn[n-]n2)c1", "c1nnc(Cc2nc3c(s2)CCCC3)s1", "Cn1nnnc1C[NH+]1CCC[C@@H](c2nnc(-c3ccccc3)s2)C1", "Cc1nnc(C[C@@H]2CCCN2C(=O)c2ccc(Cl)cc2)s1", "Cc1nc(N2CC[C@@H](Cc3ccc(Cl)cc3)C2)c2cc(Cl)ccc2n1", "Cc1cc(Cl)ccc1NCc1noc(-c2ccc(Cl)cc2)n1", "Cn1nnnc1-c1ccc(Cc2noc(-c3cncnc3)n2)cc1", "C[C@@H]1C[NH2+]CC[C@@H]1C(=O)Nc1ccc(-c2ccc(Cl)nn2)cc1", "C[C@H]1CC[C@H](NC(=O)c2ccn(-c3ccccc3Cl)n2)[C@H](C)C1", "c1ccc(-c2nc(-c3ccc([CH-][NH+]4CCSCC4)cc3)no2)nc1", "Cc1nc2c(c(-c3ccc(Cl)cc3)n1)CCN(Cc1nnc(C)s1)C2", "Clc1cnc(NCc2ccc3nc(C4CC4)sc3c2)c(Cl)c1", "c1cnc(-c2ccc(Cc3noc(-c4ncccn4)n3)cc2)nc1", "Cc1nc([C@H](C)CNC(=O)N2CCOC3(CCC3)C2)cs1", "Cc1csc(C(=O)N2CC[NH+](Cc3nnc(C)s3)CC2)n1", "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "O=C(Nc1nnc(C2CC[NH2+]CC2)s1)c1nc2ccccc2s1", "SCc1ccc(Cl)cc1Cl", "Cc1nnc(C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1", "c1cc(CNc2nc3c(s2)CCCC3)cc(-c2nn[n-]n2)c1", "Cc1ccnc(N2CCN(C[C@H]3CCCO3)CC2)n1", "O=C([O-])C1CCN(C(=O)c2csc(C3CCCCC3)n2)CC1", "Cc1nnc(-c2ccc(NC(=O)N3CC[S+]([O-])CC3)cc2)s1", "c1ccc(-c2noc(CN3CCN(c4ncccn4)CC3)n2)nc1", "Cc1cnc(CC2CCCN(C(=O)c3csc(C)n3)C2)s1", "C[C@@H]1COc2ccc(CNC(=O)c3cnn(C)n3)cc2C1", "CC(C)(C)C(=O)NCc1ccc(N2CSNC2=O)cc1", "Cc1nnc(NC(=O)C(=O)N2CCC[C@H](C(C)C)C2)s1", "CC(C)c1nsc(CN2CCC[C@H](c3ccc(Cl)cc3)C2)n1", "CC(C)C(=O)N1CCCN(Cc2nnc(C(C)C)s2)CC1", "CCCn1cc(C(=O)N2CCC[C@@H](c3nnc(C)s3)CC2)cn1", "CC(C)[C@@H]1CCCN(C(=O)C(=O)Nc2nnc(Cl)s2)C1", "CC(C)[C@@H]1CCCN(C(=O)C(C)(C)Nc2ncccn2)C1", "Cc1nc(C(=O)N2CC[NH+](Cc3nnc(C)s3)CC2)cs1", "Cc1nnc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "O=C(Nc1ncccc1Br)C1CCN(c2cncc(Cl)c2)CC1", "O=C([O-])C[NH+]1CC[C@@H](NC(=O)N2CCc3ccccc3C2)C1", "Cc1nnc(N2CC[NH+](Cc3cccnc3N(C)C)CC2)s1", "Cc1cc(-c2nc(C[NH+]3CCN(C)CC3)no2)c2cc(Cl)ccc2n1", "c1cc(C2CC[NH+](Cc3ccc(-c4nn[n-]n4)nc3)CC2)ncn1", "Cn1cnc(C[C@@H]2CCN(C(=O)c3ccc(Cl)cn3)C2)n1", "Cc1nnc(NC(=O)N2CCC(c3nnc(C)s3)CC2)s1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1cccnc1", "O=C(c1nc2ccccc2s1)N1CCC(Cn2cnnn2)CC1", "O=C(c1cnn(Cc2ccc(Cl)c(Cl)c2)n1)N1CCCC1", "O=C(Nc1nc2ccccc2s1)c1nc(-c2ccccc2)ns1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ccccc2s1", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nc(C)c1C", "CC(NC(=O)c1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1", "CC1CN(C(=O)c2cncc(-c3ccc(Cl)cc3)n2)CC(C)(C)C1", "O=C(c1ccc2c(n1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cc1c(C(=O)N2CC[NH+](CC3CCCCCC3)CC2)nnn1C", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nnns2)CC1", "Cc1ccc(C(=O)N2CCN(C[C@@H]3CCCC[NH+]3C)CC2)nn1", "O=C(Nc1ncccn1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cn2)C1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cn3)C2)cn1", "O=C(Nc1nc2ccccc2s1)N1CCC[C@H](c2nn[n-]n2)C1", "C[C@@H]1CCCc2sc(CNC(=O)c3ccncn3)nc2C1", "CCn1c(NCc2ncc(Cl)cc2Cl)nc2ccc(Cl)cc21", "CCN1C2=C1C[NH+](Cc1nc(-c3ccc(Cl)cc3)no1)CC2", "O=C(c1ncccn1)N1CC[NH+](Cc2ncc(Cl)cc2Cl)CC1", "c1cnc(C2CC[NH+](Cc3cccc(-c4nn[n-]n4)n3)CC2)nc1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCC2", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2cccnc2)CC1", "CC(C)c1nnc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "Cc1nc(C)c(Cc2nnc(C(=O)N3CC[C@@H](C)C3)s2)s1", "c1ccc(-c2nccnc2-c2nc(Cc3ccncc3)no2)cc1", "c1cncc(-c2ncccc2-c2noc(Cc3cnccn3)n2)c1", "O=C(NCc1ncc(Cl)cn1)c1nc2ccc(Cl)cc2[nH]1", "O=C(NCc1nnc2ccccn12)c1ccc(Cl)c(Cl)n1", "Cc1ccncc1C[NH+]1CC[C@@H]([NH+]2CCCCC[C@H]2C(=O)[O-])C1", "c1cncc(C[NH+]2CCC([NH2+][C@H]3CCC34CCCCCC4)CC2)c1", "CC(C)(C)C(=O)N1CCC[C@@H](c2nc(-c3ccc(Cl)cn3)no2)C1", "CC(C)c1noc(CN2CCC[C@H](c3ccc(Cl)cn3)C2)n1", "Cc1ccc(C(=O)N2CCC[C@H](c3nsc(C(C)C)n3)C2)nn1", "CCCc1noc(C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)C2)n1", "O=C1N[C@@H]2CCCN(C2)C1=O", "CC[NH+]1CCN(C[C@@H]2CCCN(C(=O)C(C)(C)C)C2)CC1", "Cc1[nH]nc(-c2nnc(CC(=O)N3CCC[C@@H]3C)s2)c1C", "Cc1nnc(C[C@H]2CCCN2C(=O)c2sc(C)nc2C)s1", "CN(Cc1ccc(Cl)cc1)c1nnc(-c2ccc(Cl)cc2)s1", "CSc1nnc(CNC(=O)c2nc(C)sc2C)s1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)C1CC1C1CC1", "O=C(c1ccc(Cl)cc1)c1nnc(C(=O)N2CCSCC2)s1", "Clc1cccc(CSc2noc(-c3ccc(Cl)cc3Cl)n2)c1", "Clc1cccc(-c2nc(COc3ncc(Cl)cc3Cl)no2)c1", "CCc1ccc(C(=O)NCc2nnc(Br)s2)cc1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "O=C(c1cnc(C2CCCCC2)s1)N1CCC[C@@H]1c1nn[n-]n1", "O=C(c1cc2ccccc2[nH]1)N1CCC(Cc2nnns2)CC1"], "t_gen": 41.132, "t_surrogate": 0.0, "t_oracle": 41.132, "t_ddpp": 4.554, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3500, "cumulative_ddpp_steps": 7000, "wall_sec": 6551.605, "elapsed_sec": 45.686}
{"epoch": 140, "f_star": 0.9744882583618164, "n_oracle_calls": 17484, "epoch_fa_scores": [-0.7560082674026489, -0.6023434400558472, -0.5070529580116272, -0.8636334538459778, -0.754498302936554, -0.7194912433624268, -0.6982881426811218, -1.4395045042037964, -0.6607159376144409, -0.7056876420974731, -0.6329392790794373, -0.7346541881561279, -0.7447981238365173, -0.9663801193237305, -0.848583459854126, -0.8665403723716736, -1.0060467720031738, -0.7673240900039673, -0.9844903349876404, -0.6821625232696533, -0.6775095462799072, -0.5821065902709961, -1.00128972530365, -0.7999554872512817, -1.2762638330459595, -1.9126561880111694, -0.6339889764785767, -1.040213704109192, -0.8168504238128662, -0.7160881757736206, -1.4341949224472046, -0.855355978012085, -0.5373745560646057, -0.5850671529769897, -1.3398609161376953, -0.7897360324859619, -0.6456860303878784, -0.7100344300270081, -0.672113835811615, -1.7872062921524048, -0.9235333800315857, -0.6196580529212952, -1.8196334838867188, -0.8759402632713318, -0.6700483560562134, -0.6051495671272278, -1.1467902660369873, -0.6999262571334839, -1.0307663679122925, -0.7972367405891418, -0.74481201171875, -0.6818842887878418, -0.4554455280303955, -0.5498095154762268, -0.9734224677085876, -0.695446252822876, -0.4648335576057434, -0.8109394907951355, -0.548738420009613, -0.6041962504386902, -0.5338671207427979, -0.8381478190422058, -0.6452497243881226, -0.7221774458885193, -1.0190997123718262, -0.3966599702835083, -1.1484264135360718, -0.6081247925758362, -1.005592703819275, -1.8095252513885498, -0.5720484256744385, -0.8667329549789429, -1.1047134399414062, -0.9072050452232361, -0.5720922946929932, -0.6726828217506409, -0.8567075729370117, -0.9731188416481018, -1.3548451662063599, -1.2926595211029053, -1.890467643737793, -1.3886845111846924, -1.4818679094314575, -1.297478437423706, -0.92521733045578, -1.936668872833252, -0.8006821274757385, -0.8551318049430847, -1.2589521408081055, -1.7934170961380005, -0.6224961280822754, -0.6630363464355469, -0.8805201649665833, -1.049607276916504, -0.31174367666244507, -0.8737180829048157, -0.7221231460571289, -0.8229358792304993, -0.9178734421730042, -0.542083203792572, -0.5574694871902466, -0.528288722038269, -1.9253242015838623, -0.5087870359420776, -0.6954119205474854, -0.9909874796867371, -1.2492892742156982, -0.7598792910575867, -0.6838211417198181, -0.8249923586845398, -0.7944125533103943, -1.4239062070846558, -0.948930561542511, -1.3446241617202759, -0.7226271629333496, -0.6299487352371216, -0.62374347448349, -1.225436806678772, -0.6339673399925232, -0.3388184905052185, -0.9774890542030334, -0.39513400197029114, -0.6235557794570923, -0.622334897518158], "epoch_fa_smiles": ["Cc1cncnc1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(Nc1cccc(-c2nn[n-]n2)n1)c1nc2ccccc2s1", "Cc1nn(-c2ccc(Cl)cc2)cc1CNc1ncncc1Cl", "c1ccc(N2CCN(Cc3nnnn3-c3ccccn3)CC2)nc1", "O=C(Nc1ccc(Cl)nn1)[C@H]1C[C@@H](c2ccc(Cl)cc2)C1", "Cc1nsc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)n1", "Clc1cnc(C[NH+]2CCN(Cc3ccncc3)CC2)nc1Cl", "CC(O)=Nc1ccc(OCc2cccc(C(C)C)c2)cc1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2nccnc2Cl)CC1", "O=C(Nc1nc2ncccc2[nH]1)c1cccc(-c2nncs2)c1", "Cc1nsc(NC(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)n1", "Nc1nccnc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCC[C@@H](Cc2ccccn2)C1", "Cc1ncc(C(=O)N2CCC(CCc3ccccc3)CC2)nn1", "Cn1ncc(C(=O)N[C@@H]2CC[C@@H](c3ccc(Cl)cc3)C2)n1", "c1cnnc([C@@H]2CCC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)C2)c1", "Clc1cc(OCc2ccccc2)c(-c2ccccc2)nc1Cl", "CC(C)N1CC[NH+](Cc2nnnn2-c2cccc(Cl)c2)CC1", "Clc1ccc(CN2CC[NH+](Cc3ccccn3)CC2)cc1Cl", "Clc1cc(-c2nn[n-]n2)cnc1C[NH+]1CC[C@@H](c2ccccc2)C1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H]1CC[C@H](F)C1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)o2)cc1", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(n1)CCCC2", "Nc1nccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C([C@H]1CC=CCC1)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "Cc1cccc(C2CC2)c1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1cccc(Cl)c1", "O=C(Cc1ncccn1)N[C@H]1CC[C@@H]1c1ccc(Cl)cc1", "Cc1cnc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "Cc1nnc(NC(=O)N2CC[C@@H](c3ccc(Cl)cc3)C2)s1", "O=C(c1ccc(Cl)nn1)N1CCNCC1", "Cc1sc(SCCc2ccc(Cl)cc2)nc1-c1ccccc1", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1nccnc1Cl", "Cn1nnc(NC(=O)c2nn[n-]n2)c1-c1ccc(Cl)cc1", "CC(C)c1cccc(NC(=O)N2CCOC3(CCC3)C2)n1", "O=C(Nc1ccc(Cl)cc1)c1cnc(N2CCOCC2)c(Cl)c1", "Cc1nc(SCc2cccc(Cl)c2)nc(N2CC[NH2+]CC2)n1", "O=C(c1ncc(Cl)nc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "c1ccc(-c2ccc(-c3nnn(CCn4cnnn4)n3)nn2)cc1", "c1nnc(CCC2CCNCC2)s1", "CC1(C)CC[C@H]1C(=O)Nc1ccnn1-c1ccc(Cl)cc1", "O=C(Nc1ncc(Cl)cn1)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "CSc1ccc2c(c1)OCO2", "c1ccc(-c2cccc(-c3nnc(Cc4ccncn4)o3)n2)nc1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)no2)s1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C([O-])[C@H]1CCCC[NH+](Cc2ccc(C(F)(F)F)cc2)C1", "FC(F)(F)c1ccc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1", "c1ccc(-c2noc([C@@H]3CCC[NH+](Cc4ncccn4)C3)n2)cc1", "c1cc(-c2nn[n-]n2)ccc1CC[NH+]1CCC[C@@H](c2nn[n-]n2)C1", "Cc1nc(C)c(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "CCOc1ncc(Cl)cc1-c1nnc(-c2ccc(Cl)cc2)o1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)n1", "Cn1cc(NC(=O)c2ccc(Cl)cc2)c(-c2nn[n-]n2)n1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "C[C@@H]1CCN(C(=O)c2nnnn2Cc2ccc(Cl)cc2)C1", "Clc1ccc(-c2ccnc(NCc3ncc(Cl)cn3)n2)cc1", "Cc1ncnnc1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "Cc1nsc(NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)n1", "Clc1ccc(-c2ccc(CNc3ncc(Cl)cn3)cn2)cc1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ncccc2Cl)CC1", "O=C(Cc1nnc(Cl)s1)Nc1ccc(-c2nn[n-]n2)cc1", "Cc1ccc2sc(CNC(=O)Cc3ccncc3)nc2c1", "Cc1cc(C)nc(-c2nc(NCc3ccccc3Cl)ns2)n1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "Clc1ccc(N2CCC[C@H]([NH2+]Cc3ncc(Cl)nn3)C2)cc1", "Clc1cccc(-c2nnc(C3C[NH+](Cc4ccns4)C3)o2)c1", "C[NH+]1CCC[C@@H](Cc2ccccc2)C1", "O=C(Nc1ncccc1Cl)c1ccc(-c2cccc(Cl)c2)nn1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "C[NH+]1CCN(c2cccc(CNc3ccc(Cl)cc3)n2)CC1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)nc1", "CC(C)(C(=O)c1ccc(Cl)cc1)c1noc(-c2cccc(Cl)c2)n1", "Cc1nnc(CC2CCCN2C(=O)c2ccc(Cl)cc2)s1", "Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)c(C)c1", "O=C(N[C@H]1CCCN(CC(F)(F)F)C1)c1ccc(Cl)cc1", "C[n+]1cc(N)n(-c2cccc(Cl)c2)n1", "Clc1ccc(N2CCNCC2)cc1Cl", "O=CN1CC[C@@]2(CCCNC2)C1", "Cc1cc(C)nc(N2CCNCC2)n1", "O=C(c1ccc(Cl)cn1)N1CCNCC1", "Clc1ccc(N2CCNCC2)cc1Cl", "O=C(c1nc2cnccc2s1)N1CC[C@@H](Cc2ccccc2)C1", "c1ccc(N2CCCC2)cc1", "COc1ccc(N2CCN(C(=O)c3cnc(C)nn3)CC2)cc1", "O=C(Nc1ccc(N2CCSC2=O)nc1)c1cccc(Cl)c1", "O=C(c1cccc(Cl)n1)N1CC[NH+](CCc2ccccc2)CC1", "c1cnnc(-c2nn[n-]n2)c1", "CC(C)Sc1nnc(N2CCSCC2)n1-c1ccc(Cl)cc1", "Clc1ccc(-c2cccnc2CNc2ncc(Cl)cn2)cc1", "O=C(c1ccccn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=S(=O)(c1ccc(Cl)cc1)N1CCC[C@@H]1Cc1ccc(Cl)cc1", "O=C(c1cc(Cl)ccc1Cl)N1CCC(=O)N(c2ccc(Cl)cc2)CC1", "Cc1ncc(CNc2ccc(-c3ccc(Cl)cc3)cc2)nn1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Cn1cc(NC(=O)c2cn[nH]n2)c(-c2ccc(Cl)cc2)n1", "c1cnc(N2CC[NH+]([CH-]c3cccc(-c4nn[n-]n4)c3)CC2)nc1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nn1", "Cc1nnc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)s1", "Cc1cccnc1NC(=O)c1nn(-c2ccc(Cl)cc2)nc1C", "CC1CC[NH+](C(C)C)CC1", "Cc1nnc(NC(=O)c2n[nH]c(-c3ccc(Cl)cc3)n2)s1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "Clc1ccc(C[NH+]2CCN(Cc3ncc(Cl)cn3)CC2)cc1", "Clc1cccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)c1", "c1ccc(-c2cnc(-c3noc(Cc4ccncc4)n3)nn2)nc1", "C[NH+]1CCCCCC12CCN(C(=O)c1ccc(-c3nn[n-]n3)cc1)CC2", "Cc1cc(NC(=O)c2nc[nH]n2)n(-c2ccc(Cl)cc2)n1", "COc1ccc(-n2c([S-])nnc2Cc2ccc(Cl)cc2)cc1", "C[NH+]1CCN(c2ccc(C(=O)NC3CCCCCC3)cc2)CC1", "Cn1nnnc1C1CC[NH+](C[C@@H]2CCN(c3ccccc3)C2)CC1", "O=C(CCCc1ncncn1)N1CC[C@@H](Cc2ccccc2)C1", "Cc1nsc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)n1", "Clc1ccc(-c2nc(Cl)nnc2SCc2ccccc2)cc1", "Cc1ncnnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "OC(CSCc1ccc(Cl)cc1)=NCc1ccc(Cl)nc1", "O=C(Nc1nnn(-c2ccc(Cl)cc2)n1)c1ccc(Cl)s1", "Cc1sc(-c2ccc(Cl)cc2)nc1C(=O)Nc1ncccc1Cl", "O=C(Cn1cncn1)Nc1nc(-c2ccc(Cl)cc2)ns1", "CCN(CCN1C(=O)CC2CC3CC2CC1C3)c1ccc(Cl)cc1", "Clc1ccc(C[C@H]2C[C@@H]2c2ccc(-c3nn[n-]n3)nn2)cc1", "Cc1nc(C(=O)Nc2nnn(-c3ccc(Cl)cc3)n2)cs1"], "t_gen": 39.137, "t_surrogate": 0.0, "t_oracle": 39.137, "t_ddpp": 4.643, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3525, "cumulative_ddpp_steps": 7050, "wall_sec": 6595.386, "elapsed_sec": 43.781}
{"epoch": 141, "f_star": 0.9744882583618164, "n_oracle_calls": 17608, "epoch_fa_scores": [-0.6808229684829712, -0.8202140927314758, -0.8628848195075989, -2.5206708908081055, -0.6571871638298035, -0.7184467315673828, -0.8819109797477722, -0.6543400287628174, -0.7005327939987183, -0.8152688145637512, -0.776305615901947, -1.1151825189590454, -1.5694845914840698, -0.8063660860061646, -0.7973114252090454, -0.7679949402809143, -0.5464160442352295, -0.6633569002151489, -0.4855654537677765, -1.6981842517852783, -1.0292878150939941, -0.6679633855819702, -0.6345688104629517, -0.9581915140151978, -0.7845974564552307, -0.5529332160949707, -0.6808751225471497, -0.6636483073234558, -1.3102983236312866, -1.1225024461746216, -0.6318901777267456, -0.9111776947975159, -0.7663673162460327, -0.5788187980651855, -0.8071265816688538, -1.6894069910049438, -0.9085795879364014, -1.0552635192871094, -0.7519973516464233, -0.7282361388206482, -0.778427004814148, 0.03307880088686943, -0.5596812963485718, -0.9746119379997253, -0.9279006123542786, -0.5927944779396057, -0.7904380559921265, -0.915786623954773, -0.9646931290626526, -1.1055413484573364, -0.5787839293479919, -0.5700118541717529, -0.7031713724136353, -0.8634567856788635, -1.4486570358276367, -1.0797642469406128, -0.7430879473686218, -0.9339563250541687, -0.7312144041061401, -0.7833744287490845, -0.5530397295951843, -0.5525835156440735, -0.7651078701019287, -1.1488507986068726, -0.6242825984954834, -0.6435207724571228, -0.7595468163490295, -0.3769911229610443, -0.7405117154121399, -0.8663039207458496, -1.675991415977478, -0.8931649327278137, -0.5696637034416199, -0.6010953187942505, -1.0588808059692383, -0.5104296207427979, -0.5696534514427185, -0.8086745142936707, -0.9277663826942444, -0.4053460657596588, -0.9967096447944641, -0.6022136211395264, -0.9247754812240601, -0.762535810470581, -0.7706710696220398, -0.8334887027740479, -0.8463761806488037, -1.0227564573287964, -1.4453693628311157, -0.87678462266922, -0.7677159905433655, -0.6841464042663574, -0.8236867189407349, -1.332099199295044, -0.8543237447738647, -0.5752165913581848, -0.683971643447876, -0.89077228307724, -1.035502552986145, -0.7969565987586975, -0.4528631567955017, -0.8984981775283813, -0.6424466967582703, -0.4054325520992279, -0.5518272519111633, -1.2549084424972534, -0.9649551510810852, -1.0497783422470093, -0.50990229845047, -0.8703984022140503, -0.6542724967002869, -0.5581244230270386, -0.6629012227058411, -0.9472324252128601, -0.5640168786048889, -1.076320767402649, -1.5296169519424438, -1.1092456579208374, -0.7449393272399902, -0.6836376190185547, -0.5947132706642151, -0.580981969833374, -0.6727355718612671, -0.3157755732536316], "epoch_fa_smiles": ["O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](CCc2cn[nH]n2)CC1", "Cc1nnc(N2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2)s1", "COc1cc(Cl)ccc1C(=O)N1CCC(c2ccccn2)CC1", "C", "O=C(c1ccc(Cl)nn1)N1CC[NH+](Cc2ccccc2Cl)CC1", "C[NH+]1CCC(C)(C)[C@H](C(=O)NCc2ccc(Cl)cc2Cl)C1", "Cc1nccnc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1nc2c(s1)CN(C(=O)NCc1ccc(Cl)cc1)CC2", "Cc1ccc(Cl)c(CC(=O)NCc2ccc(Cl)cc2Cl)c1", "O=C(CCc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cn1", "O=C(c1ncccn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(NCc1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1", "COc1cccc([C@H]2C[C@@H]2NCC2CCCCC2)c1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(CCc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cn1", "O=C(c1ncccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(NCc1nc2n(n1)CCCC2)c1ccc(Cl)cc1Cl", "CC(=O)Nc1ccc(Cl)cc1Cl", "C[NH+]1CC[C@H](C(=O)N2CC[C@@H](Cc3cncc(Cl)c3)C2)C1", "O=C(c1ccnnc1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1nc(C)c(CNC(=O)Cc2ccc(Cl)cc2Cl)s1", "C[C@@H]1C[NH+](CC(=O)NCc2ccc(Cl)cc2Cl)[C@@H](C)CO1", "CC(C)[C@@H]1CCCC[NH+]1CC(=O)Nc1ccc(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "C[NH+]1CCN(C(=O)[C@H]2CCC[NH+]2Cc2ccc(Cl)cc2Cl)CC1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)cn1)N1CCO[C@]2(CCSC2)C1", "O=C(NCc1ccc(Cl)cn1)N1CCC[C@]2(CCSC2)C1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ncccn1", "CC(=O)N1CCC[C@@H]1CC(=O)Nc1ccc(Cl)cc1Cl", "Cc1nc(CN2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)no1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(CCc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cn1", "O=CNCc1ccc(Cl)cc1Cl", "CC(=O)N1CCC[C@H]1CC(=O)Nc1cc(Cl)ccc1Cl", "O=C(Cc1ccc(Cl)cc1Cl)NC[C@H]1CCCCC1=O", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)C[NH2+]C2", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(c2ccccn2)C1", "Cc1nc(CN2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)no1", "C[C@H]1CN(c2ccc(Cl)cc2Cl)C[C@H](C(F)(F)F)[C@H]1C(F)(F)F", "CC1(Cc2ccc(Cl)cc2Cl)CCN(C(=O)c2nn[n-]n2)CC1", "O=C(NCc1ccc(Cl)cc1Cl)N1CCC2(CCCC2)C1", "CC(C)CC(=O)N[C@H]1CC[NH+](Cc2ccc(Cl)cc2Cl)C1", "O=C(c1ccc(Cl)cc1Cl)N1CCC(Nc2ncccn2)CC1", "C[NH+]1CCN(C[C@@H]2CCCCN2C(=O)c2ncccc2Cl)CC1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](C[C@@H]2CC=CCC2)CC1", "CN1CCCN(C(=O)C[NH2+]Cc2ccc(Cl)cc2Cl)CC1", "CCc1ccccc1CNCc1ccc(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(c1ccncn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "C[C@@H]1CCN(C(=O)C(=O)NCc2ccc(Cl)cc2Cl)C1", "O=C(NCc1ccc(Cl)nc1)N1CCOC2(CCCC2)C1", "CC1(C(=O)N2CC[NH+](Cc3ccc(Cl)cn3)CC2)CCC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "O=C(NCc1ccc(Cl)cc1Cl)N1CCC12CCCCC2", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Clc1cnc(O[C@H]2CC[NH+](Cc3ccc(Cl)cc3Cl)C2)nc1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "CC(C)[C@@H]1CCC[NH+](CC(=O)Nc2ccc(Cl)cc2Cl)C1", "O=C(COc1ccc(Cl)cc1Cl)NC1CC[S+]([O-])CC1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1ccncn1", "C[C@@H]1CCCCCN1C(=O)C(=O)NCc1ccc(Cl)cc1Cl", "C[C@H]1CCCC[C@H]1NC(=O)c1cc(-c2ccc(Cl)cc2Cl)[nH]n1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCC2", "C[C@@H]1CCN(C(=O)C(=O)NCc2ccc(Cl)cc2Cl)C1", "NC(=O)Cc1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(n1)CCC2", "O=C(NCc1nccs1)Nc1ccc(Cl)cc1Cl", "Cn1nncc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "CC(C)[NH+]1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1", "CC(C)CC(=O)N[C@@H]1CC[NH+](Cc2ccc(Cl)cc2Cl)C1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ncc(Cl)cc1Cl", "Cc1cncc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1", "CN1C[C@H](C(=O)NCc2ncc(Cl)cc2Cl)CCC1=O", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCO2", "Cn1ccc(C(=O)NC2CC(c3ccc(Cl)cc3Cl)C2)n1", "O=C(NCc1ccc(Cl)cc1Cl)N1CC[NH+]2CC[C@@H](C1)C2", "C[NH+](C)CC(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Cn1[nH]c(=O)c2ccccc21)N1CC[NH+](C2CCCCC2)CC1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C(C[C@@H]1CSN(c2ccccc2)C1=O)NC1CCCCC1", "O=C(C[NH+]1C[C@H]2CCCC[C@@H]2C1)NCc1ccc(Cl)nn1", "O=C(c1ncccn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1cccc(Cc2ccc(Cl)cc2Cl)n1)N1CC[NH2+]CC1", "Cc1ncncc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(C1CC2(CCC2)C1)N1CCC[C@@H]1CC1CC[NH2+]CC1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCC2", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(COc1ccc(Cl)cc1Cl)N1CCC[C@H](C(O)=NC2CCC2)C1", "O=C(CCc1ccc(Cl)cn1)NCc1ccc(Cl)cc1Cl", "CC1(C)C[NH+](CC(=O)NCc2ccc(Cl)cc2Cl)C1", "Cc1cc(Cl)ccc1CNC(=O)Cc1ccc(Cl)cc1Cl", "Cn1nncc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ncccn2)CC1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ncc(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(CCc1ccc(Cl)cc1Cl)NCc1ccc(O)cc1", "C[C@H]1C[NH+](CC(=O)NCc2ccc(Cl)cc2Cl)[C@@H](C)CO1", "O=C(Cc1ccc(Cl)cc1Cl)NC[C@H]1CC12CCC2", "O=C(Nc1ncc(Cl)cn1)N1CCN(c2ncccc2Cl)CC1", "O=C(c1cccnc1)N1CCC(Oc2ccc(Cl)cc2Cl)CC1", "Cc1nc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(C)[nH]1", "CC(C)(C)NC(=O)N1CCC(c2ncc(Cl)cc2Cl)CC1", "CCc1noc(C2CCN(C(=O)c3ccc(Cl)cc3O)CC2)n1", "O=C(N[C@@H]1CCCC[C@H]1C1CCCC1)N1C[C@H]2C[NH2+]CC[C@H]2C1", "Cc1cncnc1CN1CCN(C(=O)c2ccnc(Cl)n2)CC1", "CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1", "O=C(CC1CCCCC1)Nc1ccc(N2CCCC2=O)cc1", "O=C(Cc1ccc(Br)cn1)N[C@H]1C[C@@H](C2CCCCC2)C1", "Cc1nnc(C(=O)NC2CCN(c3ccc(Cl)cn3)C2)s1", "C[NH+]1CCN(CC2CCN(C(=O)c3ccc(Cl)nn3)CC2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "CCc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)s1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cn2)CC1"], "t_gen": 37.497, "t_surrogate": 0.0, "t_oracle": 37.497, "t_ddpp": 4.515, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3550, "cumulative_ddpp_steps": 7100, "wall_sec": 6637.399, "elapsed_sec": 42.012}
{"epoch": 142, "f_star": 0.9744882583618164, "n_oracle_calls": 17732, "epoch_fa_scores": [-0.647362232208252, -1.5729707479476929, -0.4554486572742462, -1.0038175582885742, -0.7880328893661499, -1.0310314893722534, -0.49660345911979675, -0.9287059903144836, -0.6562628149986267, -0.7484999895095825, -0.9269882440567017, -0.4599458873271942, -1.0536391735076904, -0.8236553072929382, -1.021126389503479, -0.8432649374008179, -0.6907169818878174, -0.6313328146934509, -0.8543866276741028, -1.0306077003479004, -0.50942462682724, -0.6278156042098999, -0.6383233070373535, -1.2253390550613403, -0.5778706669807434, -0.6778866648674011, -0.8324412703514099, -0.7857236862182617, 0.0029671851079910994, -0.7374064326286316, -1.0198179483413696, -0.9060028195381165, -1.6235573291778564, -0.7510353922843933, -1.7878538370132446, -1.0007065534591675, -0.5950747728347778, -0.13800513744354248, -0.5235841274261475, -0.49345147609710693, -0.6785342693328857, -0.5960758924484253, -0.8620352149009705, -1.027529239654541, -0.548760712146759, -0.8223137259483337, -1.6909061670303345, -0.6484780311584473, -1.0944002866744995, -0.693519115447998, -0.30289334058761597, -0.5760698914527893, -0.7775425910949707, -0.6692730188369751, -0.9624891877174377, -0.6887074708938599, -0.2895287871360779, -0.8051109910011292, -0.7331975102424622, -0.5550437569618225, -1.1517244577407837, -0.6537930965423584, -0.6777921319007874, -0.8435412645339966, -0.7117342948913574, -0.6266743540763855, -1.238438367843628, -0.950897753238678, -0.5892120003700256, -0.6293849945068359, -0.875588595867157, -0.7984530925750732, -0.6507324576377869, -0.5044395923614502, -0.8805592060089111, -0.6708431839942932, -0.675618588924408, -0.6490363478660583, 0.30436044931411743, -1.1071535348892212, -1.0271151065826416, -0.823977530002594, -0.7613504528999329, -1.9083460569381714, -1.439117193222046, -0.8003162145614624, -0.6790831685066223, -0.7533479332923889, -0.5265347361564636, -0.3681897521018982, -0.42976024746894836, -0.6989865899085999, -0.5685656070709229, -1.2761350870132446, -0.79402756690979, -0.4554479420185089, -0.7199989557266235, -0.7991364002227783, -1.1280962228775024, -0.4554561376571655, -1.7944203615188599, -0.9929549694061279, -0.9374827742576599, -0.34858107566833496, -0.8345716595649719, -1.0678142309188843, -0.7085416913032532, -0.6122126579284668, -0.7850207686424255, -0.6118012070655823, -0.7961329221725464, -0.6224056482315063, -0.5086560845375061, -1.1936125755310059, -1.1623693704605103, -0.7071641683578491, -0.8341741561889648, -1.080111026763916, -0.8122395873069763, -0.8326027393341064, -0.7927071452140808, -0.8089218735694885, -0.6990086436271667, -1.172040581703186], "epoch_fa_smiles": ["CCc1nnc(CNC(=O)c2sc(C)nc2C)s1", "NC(=O)Cc1ccc(-c2nn[n-]n2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "COc1ccc(C(=O)N2CCC[C@H](c3ccc(Cl)cc3)C2)nc1", "Cc1nnc(CNCc2nnc(C3CC3)s2)s1", "Cc1nnc(CNC(=O)[C@H]2CO[C@@H](C3CCCCC3)C2)s1", "Cc1c(NC(=O)c2ccccc2Cl)nnn1-c1ccc(Cl)cc1", "CN(C)c1ccc(C(=O)N2CCN(c3cccnc3)CC2)cn1", "CC[C@H]1CCCC[C@H]1NC(=O)c1nc2c(s1)CC[C@@H](C)C2", "O=C(Nc1cccc2c1NCC2)c1ccc(-c2nc[nH]n2)cn1", "COc1cccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)c1", "O=C(c1cc(C2CC2)ccc1Cl)N1CCC[C@@H](c2nn[n-]n2)C1", "O=C(Cc1ncccc1Cl)Nc1ccc(N2CCCCC2)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(C[C@@H]2CCCC[NH2+]2)CC1", "CC1(C)CCC[C@@H](CNC(=O)c2nnc3n2CCCC3)C1", "CS(=O)(=O)c1ccc(C(=O)N2CCSC(c3ccccc3)C2)nn1", "Cn1ncc(C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)n1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)cn1", "Nc1nccnc1C(=O)N1CCC[C@H](Cc2ccc(Cl)cc2)C1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nc3)CC2)cn1", "Cc1c(C(=O)N2CCC3(CC[NH2+]CC3)CC2)nnn1-c1cccc(Cl)c1", "C[C@@H]1CCCC[NH+]1CC1CCN(C(=O)c2nccnc2Cl)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ncccc2s1", "O=CNc1ccc(-c2nnc3n2CCCC3)cc1", "CC(C)(C)NC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)nc1)C1CC[NH+](Cc2ccncc2Cl)CC1", "COc1ccc(N2CCN(C(=O)c3cncc(Cl)n3)CC2)cn1", "CC[NH+]1CCN(C(=O)c2cnc(Cl)cn2)C[C@@H]1c1ccccc1", "Clc1ccc(N2CC[NH+](Cc3nc4cc(Cl)c(Cl)cc4s3)CC2)cc1", "CC(C)c1nnc(N2CCC[C@H](C)C2)n1CC1CC[NH2+]CC1", "O=C(Cc1nc2ccccc2s1)NCc1cccc(Cl)c1", "O=C(Cc1ccc(Cl)cc1Cl)NCCc1ccc(Cl)cc1", "O=C(O)c1ccccc1CNC[C@H]1CCCSC1", "Clc1ccc(C[NH+]2CCN(Cc3ncc(Cl)nn3)CC2)cc1", "O=C1CN(C2CCCCC2)CCN1", "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1nnc(-c2ccccc2)s1)c1n[nH]c2c1CCCC2", "O=C(c1cccc(Cl)c1)N1CCc2ncc(-c3ccc(Cl)cc3)nc2C1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1ccnnc1", "O=C(Nc1ccc(C(F)(F)F)cn1)c1ncc(Cl)cc1Cl", "O=C(Nc1cnc(Cl)nc1)c1cncc(-c2ccc(Cl)cc2)c1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1cccnc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nc1", "O=C(NCC1CCC2(CC2)C1)c1cnc2ccccc2n1", "Clc1cc(Cl)c(N2CCC(NCc3ccccc3)C2)cc1Cl", "Clc1ccc(C[NH+]2CCC(c3noc(C4CC4)n3)CC2)nc1", "O=CNc1ccc(-c2nn[n-]n2)nc1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2nccnc2Cl)CC1", "c1ccc(-c2noc(C[NH+]3CCN(c4cnccn4)CC3)n2)cc1", "Cn1nc2c(n1)C[C@@H](C(=O)NCc1ccc(Cl)cc1)CC2", "O=C(c1ccnc2ccc(Cl)cc12)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1nc2ccccc2s1)c1cccc(-c2nn[n-]n2)n1", "O=C(NCc1nc2cc(Cl)ccc2o1)c1ccc(Cl)cn1", "Cn1ncc(C(=O)Nc2nnn(-c3ccc(Cl)cc3)n2)n1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "Cc1ncc(-c2ccc(C(=O)N3CCC(C[NH3+])CC3)cc2)nn1", "O=C(c1ccc2c(n1)CCC2)N1CCN(c2nc3ccccc3s2)CC1", "O=C(N[C@H]1CCN(c2cccc(Cl)c2)C1=O)c1ncncn1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "O=C(c1nccnc1Cl)N1C[C@H]2CC[C@@H](C1)[NH+]2CC1CC1", "CCc1cnc(N2CCN(C(=O)Cc3ccccc3)CC2)nc1", "O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl", "Cc1cnccc1C(=O)N1CCC(Nc2cnc(Cl)cn2)CC1", "CCc1nnc(NC(=O)c2ccc3c(c2)CC(=O)N3)s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cccc2c1CCC2", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "c1csc(CNCc2nnc(C3CCCCC3)s2)c1", "Clc1ccc(C[NH+]2CCC[C@@H](Cc3ccncc3Cl)C2)cc1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cnc2nn[nH]c2c1", "O=C(Nc1ncccc1Cl)[C@H]1CC[C@@H](c2cccc(Cl)c2)CC1", "CC[NH+]1CCN(C(=O)c2cccc(-c3ccc(Cl)cc3)n2)CC1", "Cc1nnc(N2CCC[C@H]2NC(=O)c2ccc(Cl)cc2)s1", "CC(C)(C)NC(=O)N1CCC[C@@H](c2ccc(Cl)cc2Cl)C1", "O=C(Nc1ccccc1Cl)[C@H]1CCCN1c1cc(Cl)cc(Cl)c1", "Cn1cc(C(=O)Nc2ncn(-c3ccc(Cl)cc3)n2)cn1", "Cc1[nH]nnc1C(=O)NC1(C)CCN(c2cccc(Cl)c2)CC1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)nc1", "O=C(Nc1ncc(Cl)cn1)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1cc(Cl)c(Cl)cc1C(=O)N1CCCN(c2ncc(Cl)cc2Cl)CC1", "Cc1cc(C(=O)N2CC(C[NH+]3CCOCC3)C2)ccc1Cl", "COc1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)nn2)CC1", "COc1ccc(C=O)nn1", "O=S1(=O)CCN(S(=O)(=O)c2ccc(CC3CCCCC3)cc2)C1", "COc1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)nn1", "CC(C)(C)[C@@H]1CCCN1C(=O)Nc1nnc2n1CCCC2", "Cc1nc(Cl)ccc1C(=O)N1CCC[C@H](C[NH+]2CCCCC2)C1", "N#CCc1c(Cl)cccc1NC(=O)c1cnn2c1CCCC2", "Cc1nc(C)c(C[NH+]2CCN(C(=O)c3nccnc3C)CC2)s1", "O=C(N[C@H]1CCc2nnnn2C1)c1nnc(C2CCCCC2)s1", "O=C(Nc1ncccc1Cl)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "CCN1CCN(C(=O)c2nnn(-c3ccc(Cl)cc3)c2C)CC1", "CC(C)c1nnc(N2CCCN(C=O)CC2)s1", "Cc1ccnc(CNC(=O)c2ccc3c(n2)CCCC3)n1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nc(C(=O)N[C@@H]2CCCC[C@H]2C)nc(-c2ccccc2)n1", "CCCc1ccc(C(=O)N2CCCC[C@H]2c2nnc(C)s2)cc1", "Cc1ccc(C(=O)Nc2cnccc2Cl)nn1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1cc(Cl)ccc1NC=O", "Cc1nn(C)nc1CNC(=O)N1CCC2(CCCCC2)C1", "O=C(NC1CC1C1CCSCC1)c1ccc(-n2cncn2)cc1", "O=C(Nc1nnc(-c2ccccc2)nc1Cl)c1ccc(Cl)nn1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)[C@H]1CC[NH+]2CCC[C@@H]2C1", "O=C(c1ccc(C[NH+]2CCn3ncnc3C2)cc1)N1CCCC1", "O=C(Nc1ccc(-c2nc3ccccc3s2)nc1)c1ccns1", "Cc1c(C(=O)Nc2ccc(Cl)cc2)nnn1-c1ccccc1Cl", "O=C(NCc1ncc2c(n1)CCCC2)c1ccc(Cl)cc1", "Cn1nnc(C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)n1", "CCCCNC(=O)[C@H]1CCCN(c2ncc3c(n2)CCCC3)C1", "O=C(Nc1cnc(-c2ccc(Cl)cc2Cl)nc1)c1ccccn1", "O=C(Nc1ccc(Cl)nn1)[C@@H]1CCCN(c2ncccc2Cl)C1", "CC(C)[C@@H](NC=O)c1ccc(Cl)cc1Cl", "Cc1ncc(C[NH+]2CCN(C(=O)[C@@H]3CC=CCC3)CC2)cn1", "O=C(N1CCN(c2ncc(Cl)cn2)CC1)N1CCC2(CCCCC2)CC1", "Cc1nc(CC(=O)NC[C@H](O)c2ccc(Cl)cc2)c(C)s1", "O=C(Cc1ccc(Cl)c(Cl)c1)NC[C@H](O)c1cccnc1", "Cc1ncc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)s1", "C[C@@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1Cl", "COc1ccc(C(=O)N2CCC[C@H](c3cccc(Cl)c3)C2)nn1", "COc1cc(NC(=O)c2ccc3c(n2)CCC3)ccc1Cl", "Cc1ccc(C(=O)Nc2cnc(N3CCOCC3)nn2)c(C)n1", "CC1CC[NH+](CCNC(=O)c2ccc3c(n2)CCC3)CC1"], "t_gen": 38.588, "t_surrogate": 0.0, "t_oracle": 38.588, "t_ddpp": 5.266, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3575, "cumulative_ddpp_steps": 7150, "wall_sec": 6681.254, "elapsed_sec": 43.854}
{"epoch": 143, "f_star": 0.9744882583618164, "n_oracle_calls": 17856, "epoch_fa_scores": [-0.5705106258392334, -0.8143491744995117, -1.6615121364593506, -1.7824766635894775, -0.7204943299293518, -0.10146044194698334, -0.36229395866394043, -0.8696402311325073, -0.8579446077346802, -1.586727499961853, -1.871486783027649, -1.0461324453353882, -0.9193166494369507, -0.4130033254623413, -2.043942451477051, -1.5275168418884277, -1.9093044996261597, -0.8295152187347412, -0.384297251701355, -0.793218731880188, -0.6433113217353821, -1.2990587949752808, -0.8707410097122192, -0.926237165927887, -0.6514272689819336, -0.7773472666740417, -1.8109159469604492, -1.7121975421905518, -0.8744037747383118, -0.9873749017715454, -1.547613501548767, -1.344698190689087, -1.7785509824752808, -0.759895384311676, -1.797630786895752, -0.7547215819358826, -1.1364414691925049, -1.6860567331314087, -1.8490556478500366, -1.8465001583099365, -0.985944390296936, -0.9380019307136536, -1.3268823623657227, -0.8619433045387268, -1.492692232131958, -1.744091510772705, -0.6613213419914246, -0.9162561297416687, -0.8750405311584473, -0.5973381400108337, -0.8130141496658325, -0.9270303845405579, -0.773827075958252, -0.8350620269775391, -0.530183732509613, -0.9769189953804016, -2.112152576446533, -1.1074551343917847, -0.4875946044921875, -1.2866766452789307, -1.8724446296691895, -1.7976373434066772, -0.5864227414131165, -0.8676095008850098, -1.718435525894165, -0.41615521907806396, -0.9092473983764648, -0.5115309953689575, -0.578201174736023, -1.957900047302246, -1.7970222234725952, -1.6991732120513916, -1.903601050376892, -0.7534863948822021, -0.7491612434387207, -1.1424895524978638, -1.3340375423431396, -1.2149088382720947, -0.40589985251426697, -0.7251752018928528, -0.4987013638019562, -0.5776039361953735, -0.7066255211830139, -1.1689014434814453, -0.966378390789032, -0.8419552445411682, -0.8205569982528687, -0.7862161993980408, -1.0507243871688843, -0.8126029372215271, -0.42589059472084045, -0.4041122496128082, -0.5781832933425903, -0.4785633385181427, -0.9992014765739441, -0.8071471452713013, -0.5118334293365479, -0.5318107604980469, -0.5992626547813416, -0.65204918384552, -0.48646819591522217, -1.4860880374908447, -0.639499306678772, -1.515968680381775, -0.725633978843689, -1.0533596277236938, -0.9042670726776123, -1.1441808938980103, -0.8772192597389221, -1.8963167667388916, -0.7146804332733154, -0.3559902608394623, -0.5912788510322571, -0.7351158857345581, -0.9561601281166077, -0.7822103500366211, -1.5546492338180542, -0.7012514472007751, -0.6214097738265991, -0.6432005167007446, -1.5846508741378784, -1.232764720916748, -0.9259330630302429, -1.7626068592071533], "epoch_fa_smiles": ["NS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1", "Cc1nc(NCc2ccc(Cl)cc2)nc(N2CCOCC2)n1", "O=CNCc1nnc(-c2ccccc2)s1", "COc1cnc(C(N)=O)nn1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cn1", "Clc1ccc(-c2nc(NCc3nn[n-]n3)c(Cl)cc2Cl)cc1", "Clc1cc(Cl)c(NCc2ccc(-c3nn[n-]n3)cc2)cc1Cl", "CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ncccc3Cl)cc2)CC1", "CC(C)(C)NS(=O)(=O)CS[CH-]c1cccc(Cl)c1", "Clc1cccc(Cl)c1", "C[C@H]1CN(C(=O)c2ccnnc2)CC[NH+]1CCc1ccccn1", "c1cnc(-c2nnc(-c3ccc(CN4CCSCC4)cc3)o2)nc1", "Clc1ccc(CNc2nsc(-c3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccccc1", "CCN1CCN(CCC(=O)Nc2ccccc2Cl)CC1", "c1ccc(N2CCOCC2)cc1", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)o1", "Clc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "O=C(Cn1cnnn1)Nc1nc(-c2ccc(Cl)cc2)ns1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)nn1", "Clc1cccnc1CSc1ncns1", "Clc1ccc(C[NH2+]C2CCN(c3ccccn3)CC2)cc1Cl", "Cc1nc(CN2CCN(c3ccccc3Cl)CC2)cs1", "Cc1nsc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "O=C(Nc1ccn2ncnc2n1)c1ccc(-c2nc[n-]n2)cc1", "CC(=O)Nc1ccccc1Cl", "Clc1ccccc1C1CC[NH2+]CC1", "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "C[C@H]1CCC[C@@H]1NC(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1", "O=CN1CCC2(CCC(OCc3ccccc3Cl)C2)CC1", "CNC(=O)c1nnc(C(C)(C)C)s1", "Nc1ccc(-c2nn[n-]n2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ncc(Cl)cn3)CC2)nc1", "Cc1nc(-c2ccccn2)no1", "Nc1ncncc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "CC(C)[NH+]1CCC(NC(=O)CCc2ccc(Cl)cc2)CC1", "Cn1cncc1-c1cccc(Cl)c1", "Cc1ncnn1-c1ccccc1", "c1ccc(N2CCCNCC2)cc1", "O=C(Cc1ccc(Cl)cn1)NCc1ccc2n[nH]nc2c1", "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cn1ncc(C(=O)Cc2ccc(Cl)cc2)n1", "O=C(C[C@@H]1CC[NH2+]C1)Nc1nc(-c2ccc(Cl)cc2)ns1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccccn1", "CC(C)(C)CCCC(=O)NC1CCCCC1", "O=C(Nc1ccc2ncsc2c1)c1ccc(-c2nn[n-]n2)cn1", "O=C(C1CC[NH2+]CC1)N1CCC[C@@H]1Cc1nc2ccccc2s1", "O=C(CSCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl", "O=C(Nc1ccnc(-c2ccc(Cl)cc2)n1)c1ncccc1Cl", "O=C(Nc1ncccc1N1CCCC1=O)c1ccc(Cl)cn1", "O=C(c1nnc(Cc2ccccc2)s1)N1CCC(F)(F)C1", "O=C(c1ncc(Oc2ccc(Cl)cc2)nc1Cl)N1CCOCC1", "O=C(c1nccnc1Cl)N1CCC[C@@H](Oc2ccc(Cl)cc2)C1", "C[C@@H]1C[C@H]1C(=O)N1CCN(c2ccc(-c3nn[n-]n3)cn2)CC1", "CC(C)c1nnc(-c2ccc(N[C@@H]3CCCC[C@H]3C)cc2)o1", "C[C@H]1CCCCO1", "C[C@]1(C(=O)NC2CCN(c3ccccc3Cl)CC2)CCC[NH2+]C1", "C1CCC(c2nnc(CNc3nc4c(s3)CCCC4)s2)CC1", "Cc1nc(CNC(=O)Nc2ccccc2)c(C)s1", "O=C1CCc2nncn21", "O=CC(=O)Nc1ccccc1Cl", "Clc1ccc(CSc2noc(-c3ccc(Cl)c(Cl)c3)n2)cc1", "Cn1nnc(-c2ccc(Cl)cc2)c1NC(=O)[C@H]1CCCO1", "CC(=O)NC1CCN(c2ccccn2)CC1", "O=C(Nc1ncnnc1-c1ccccc1)c1ncc(Cl)cc1Cl", "O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(Cl)cc2)nc1", "CCn1nnc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1C", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "C1CCN(CC2CC2)CC1", "NC(=O)Nc1ccccc1Cl", "Clc1ccccc1CN1CCNCC1", "NCc1ccc(Cl)cc1", "O=C(c1ncc(Cl)cc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "Cc1nc(SCc2ccc(Cl)cc2)nc(N2CCOCC2)n1", "C[C@H]1C=CCN1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(NCCCc1ccccc1)[C@@H]1COc2cc(Cl)ccc2C1", "c1ccc(Cc2ccc(Cc3ccccc3)c3ccccc23)cc1", "Cc1cc(N2CCC[C@@H](C(N)=S)C2)nc(Nc2ccc(Cl)cc2)n1", "CC(C)(C)c1nnc(C[NH+]2CCN(c3ncccn3)CC2)s1", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1ncccc1Cl", "O=C(Nc1ncc(Cl)cc1Cl)C1CCN(c2ccccn2)CC1", "Cn1nnc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)n2)n1", "Cn1nnnc1NC(=O)NCc1ccc(Cl)cc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)cc1)c1nc2c(s1)CCCCC2", "O=C(NCc1ccc(Cl)cc1)c1nnc2n1CCCCCCC2", "CC(C)c1ncc(NC(=O)[C@@H](C)c2ccc(Cl)cc2)nn1", "CC(C)c1nnc(Cc2ccc(N3CC[NH+](C)CC3)cc2)o1", "CCN1N=C(NC(=O)c2ccc(Cl)cc2)N=C2C=CC=CC=C21", "O=C(CCc1ccc([N+](=O)[O-])cc1)Nc1nc(Cl)cc(Cl)c1Cl", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ncc(Cl)cc1Cl", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(CSc2nnc(-c3cc(Cl)ccc3Cl)s2)cc1", "Cc1ccnc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)n1", "C[C@@H]1CCCC[C@@H]1CC(=O)NCc1nc2c(s1)CCCC2", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1ncccc1Cl", "O=C(Nc1nccc(Cl)c1Cl)c1ccc(N2CCOCC2)nn1", "Clc1ccc(-c2nnc(COc3ncc(Cl)cc3Cl)o2)cc1", "CC[C@H](C)C(=O)NSc1nnc(-c2ccc(Cl)cc2Cl)o1", "O=C(Nc1ncccc1Cl)C1CCN(c2ncc(Cl)cn2)CC1", "NCc1nc(-c2ncccc2Cl)no1", "Cc1ccc(NC(=O)Nc2nnc3c(n2)CCCC3)nn1", "O=C(Nc1ccccn1)c1n[nH]c2ccccc12", "Cc1cc(NC(=O)c2ncccc2Cl)cc(C(C)(C)C)n1", "O=C(NC[C@H]1CC2(CCCCC2)O1)c1ncc(Cl)cc1Cl", "CC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "Cc1noc(-c2ccc(-c3ncccn3)cn2)n1", "C[C@H]1CCC[NH+]1[C@@H]1CCC[C@@H]1NC(=O)c1ccc(Cl)cn1", "C[C@@H]1C[NH+](C)CC[C@@H]1C", "CC(C)[NH+]1CCC(NC(=O)Cc2ncc(Cl)cc2Cl)CC1", "O=C(N[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1Cl)c1ncccc1Cl", "O=C(Nc1ncccc1-c1nn[n-]n1)c1ccc2scnc2c1", "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)nn1", "Cc1nc2c(c(Nc3cccc(C=O)c3)n1)CCC2", "Clc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "O=C(NCCc1ccc(Cl)cc1)N1CCC2(CCOC2)C1", "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ncccc3Cl)C2)nn1", "O=C(c1ccc(Cl)nn1)N1CCN(Cc2ccccc2Cl)CC1", "Clc1ccc(OCc2ccccc2Cl)cc1", "CN(C[C@@H]1CCCC[C@@H]1O)C(=O)Nc1ccccc1Cl", "Cc1nnc(CNC(=O)Nc2nccnc2Cl)s1", "CCCN=C(O)N1CCCN(C)CC1"], "t_gen": 38.423, "t_surrogate": 0.0, "t_oracle": 38.423, "t_ddpp": 4.579, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3600, "cumulative_ddpp_steps": 7200, "wall_sec": 6724.256, "elapsed_sec": 43.002}
{"epoch": 144, "f_star": 0.9744882583618164, "n_oracle_calls": 17980, "epoch_fa_scores": [-1.021878719329834, -0.9217891693115234, -0.6315188407897949, -1.085773229598999, -0.4145406484603882, -0.9526244401931763, -0.9494345188140869, -0.7594730854034424, -1.1035187244415283, -1.2428693771362305, -1.1150388717651367, -1.0980689525604248, -0.9309046268463135, -0.6318217515945435, -1.8348278999328613, -1.379563808441162, -0.7168323993682861, -0.6328555345535278, -1.0825059413909912, -1.8407504558563232, -0.7066198587417603, -0.5536760091781616, -0.690070629119873, -0.594512939453125, -1.4138888120651245, -0.7550757527351379, -2.5206708908081055, -0.6199922561645508, -0.8305134177207947, -0.5978763699531555, -0.7358097434043884, -0.4184575080871582, -1.048567533493042, -0.7393173575401306, -0.8371515870094299, -0.4437660276889801, -0.6111572980880737, -0.7574389576911926, -0.8626468181610107, -0.9165914058685303, -0.41080373525619507, -0.6946821808815002, -1.1479604244232178, -1.0220732688903809, -0.7348865270614624, -0.7879942059516907, -1.1565756797790527, -1.008625864982605, -0.6334583163261414, -0.7027289271354675, -0.34829044342041016, -0.6101264357566833, -0.6456025242805481, -0.6753302216529846, -0.2990973889827728, -0.7896905541419983, -0.5729203224182129, -0.9715083837509155, -0.8637279272079468, -0.3658435344696045, -0.4390704035758972, -1.479748010635376, -0.7489575743675232, -0.8411881327629089, -0.5345070362091064, -0.841242790222168, -0.6186665892601013, -0.8705297112464905, -0.5440900921821594, -0.614657461643219, -0.6445328593254089, -0.5988466739654541, -0.25078442692756653, -0.7147990465164185, -0.9937487244606018, -0.8534989356994629, -0.9663737416267395, -1.4015835523605347, -0.5056206583976746, -0.3729114234447479, -0.6161242723464966, -0.6194760203361511, -0.9616272449493408, -0.9948472380638123, -0.7370133399963379, -0.9906145930290222, -0.5923817753791809, -0.5399414896965027, -0.3187115788459778, -0.9591090679168701, -0.6492074728012085, -0.6194407939910889, -0.771451473236084, -0.5666930675506592, -0.3718588054180145, -0.702975332736969, -0.291030615568161, -0.45894694328308105, -1.210200548171997, -1.1323286294937134, -1.0059915781021118, -0.8755848407745361, -0.5785133838653564, -0.5960904955863953, -0.8460668325424194, -0.8489577770233154, -0.5749596357345581, -0.8601513504981995, -0.8868296146392822, -2.5206708908081055, -1.719433307647705, -1.2873908281326294, -0.31122246384620667, -0.49408674240112305, -0.40805158019065857, -0.27880793809890747, -0.5284097790718079, -0.8365260362625122, -0.4595918357372284, -0.8056951761245728, -0.8812097907066345, -0.37052688002586365, -0.5302380323410034, -0.8679811954498291], "epoch_fa_smiles": ["C[C@H]1CCN(c2ccc(C(=O)Nc3ccncn3)cc2)C1=O", "CC(=O)Nc1nnc(N2CCCC2)n1-c1ccc(Cl)cc1", "C[C@@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "O=C([O-])N1CCN(C(=O)c2cnn(-c3cccnc3)c2)CC1", "O=C(Nc1ncccc1I)c1ccc(-c2ccc(Cl)cn2)nn1", "C[NH+]1CCN(c2ncccc2C(=O)Nc2ccccc2Cl)CC1", "Cc1ccc(C(=O)NCC(C)(C)c2ccc(Cl)cc2)nn1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC[C@H]1C[NH+]1CCCC1", "CC(C)S(=O)(=O)C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "c1ccc(Cc2nnc(C[NH+]3CCC4(CCCC4)C3)s2)nc1", "CC(C)[NH+]1CCN(C(=O)c2cccc(N3CCSCC3)c2)CC1", "C[NH+]1CCN(Cc2ncn(Cc3ccc(Cl)cc3Cl)n2)CC1", "NC(=O)c1ccc(Cl)cc1", "C[C@@H]1CC[NH+](Cc2ccc(Cc3ccccc3)cc2)C[C@@H]1C", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccccc2Cl)CC1", "O=C(NC1CCN(c2ccc(Cl)nc2)CC1)c1ncccc1Cl", "C[C@@]1(Cc2ccc(Cl)cc2)CCN(C(=O)c2nn[n-]n2)C1", "CSc1ccccc1Cl", "O=C(c1nnc2ccccn12)N1CCC(Cc2nncs2)CC1", "Clc1ccc(SCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "O=C(Nc1cnc(Cl)cn1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ncccc2Cl)nn1", "O=C(NCc1cccc(Cl)c1)N1CCC2(CC[NH2+]CC2)C1", "Cc1csc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cn2)n1", "C", "O=C(Nc1ccc(-c2ncc(Cl)cc2Cl)cc1)C1CCCCC1", "Cc1nnc(NC(=O)c2nsc(-c3ccc(Cl)cc3)n2)o1", "[NH3+][C@H]1CCCC[C@@H](NC(=O)c2nsc(-c3ccc(Cl)cc3)n2)C1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)nc1", "Cc1nnc(NC(=O)c2nnnn2-c2ccc(Cl)nc2)s1", "CCc1nnc(C(=O)NCc2ccc(Cl)nc2)s1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)nc1", "Cc1ncccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC1CC[NH2+]CC1)c1nc(-c2ccc(Cl)cc2)ncc1Cl", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ncccc2Cl)CC1", "O=C(NCc1ccc(Cl)cc1)c1nc2ccc(F)cc2s1", "CCN1C[C@@H](NC(=O)Cc2ccc(Cl)cc2Cl)CC1=O", "Cc1noc(CCCC(=O)NCc2ccc(Cl)cc2Cl)n1", "Clc1ccc(SCc2noc(-c3ccc(Cl)nc3)n2)c(Cl)c1", "O=C(c1ccc(Cl)nc1Cl)N1CCN(Cc2ccccn2)CC1", "CSc1ccc(CC(=O)N2CCC([NH+]3CC[NH2+]CC3)CC2)cc1", "c1cncc(-c2noc(Cc3ccc(N4CCCCC4)nc3)n2)c1", "O=C(c1cccc(Cl)n1)N1CCC(Cc2ccc(Cl)cc2)CC1", "Cc1nccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "CN1CCN(Cc2ccc(Sc3ccc(Cl)cc3)cc2)CC1", "CC[C@H](Cc1ccc(Cl)cn1)NC(=O)c1ccc(C)nn1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nc1", "O=C(Nc1ccc(Cl)nc1)c1cnc(N2CCOCC2)c(Cl)c1", "Cc1cc(C)c(C(=O)N2CCN(c3ccc(Cl)nc3)[C@@H](C)C2)cn1", "C[C@H]1CN(C(=O)c2ccc(Cl)nc2)C(=O)N1c1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)nc1)C1CN(c2ccc(Cl)nn2)C1", "O=C(Nc1noc(-c2ccc(Cl)nc2)n1)c1ccc(Cl)s1", "O=C(Nc1ncc(Cl)c(N2CCCCC2)n1)c1ccc(Cl)nn1", "O=C(NC1CCCCC1)N1CCCN(c2ccc(Cl)nn2)CC1", "Cc1nc(NCc2ccc(Cl)cc2)n(-c2ccc(Cl)nc2)n1", "O=C(NCc1ccc2c(c1)CC[NH2+]C2)c1ccc(Cl)nc1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)nc1)c1ccc(Cl)nc1", "O=C(NC1CCN(c2ncc(Cl)nc2Cl)CC1)c1ncccn1", "CC(C)(C)c1ncc(C(=O)Nc2ccc(Cl)nc2Cl)cn1", "NC(=O)c1ccc(Cl)nc1Cl", "C[C@H]1CCCCN1c1cccc(NC(=O)c2ccc(Cl)nc2)n1", "O=C(N[C@@H]1CCN(c2ccc(Cl)nc2)C1=O)C1CC[NH2+]CC1", "Cc1nc(C)c(SCc2ccc(Cl)cc2)c(C2CC2)n1", "CC(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1", "Clc1ccc(-c2ccc(CNc3ccc(Cl)nn3)nn2)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2nccnc2s1", "O=C(Nc1ccc(-c2nccnc2Cl)cc1)c1cccc(Cl)n1", "C[NH+]1CCN(c2ccc(C(=O)Nc3cncnc3Cl)nc2)CC1", "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)nn2)CC1", "Clc1ccc(-n2nnc(CNc3ncc(Cl)cc3Cl)n2)cc1", "C[C@H]1CN(C(=O)[CH-]c2ccc(Cl)cc2)CCN1c1ccc(Cl)cc1", "CC(C)[C@H](C(=O)NCc1cccnn1)c1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2[nH]1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "S=C1N(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1cccc(Cl)n1", "Cc1csc(-c2nnc(NC(=O)c3ccc(Cl)nn3)s2)n1", "O=C(Nc1nc2ncccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1nc2cnccc2s1)c1ccc(-c2nn[n-]n2)cn1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1", "CC(C)[C@H]1CCCN(C(=O)c2ccc(N3CC[NH2+]CC3)cc2)C1", "Clc1ccc(CNc2ncnc(-c3ccc(Cl)cc3)n2)cc1", "CC(C)c1nnc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)o1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)nn1", "Cc1nnc([C@H]2CCC[C@H]2NC(=O)c2ccc(Cl)nn2)s1", "Cc1nc(C)c(-c2nnc(SCCc3ccc(Cl)cc3)s2)s1", "CN(C(=O)c1ccc(Cl)cc1)C(CO)c1ccc(Cl)cc1", "O=C(Nc1ncncc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ncc(Cl)nc1Cl", "Cc1ncc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1nsc(NC(=O)c2cn(-c3ccc(Cl)cc3)nn2)n1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)nc3)s2)s1", "O=C(c1cccc(Cl)n1)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "CC(C)(C)C(=O)NCc1noc(-c2ncc(Cl)nc2Cl)n1", "O=C(NC1CCN(c2ncc(Cl)nc2Cl)CC1)c1ncccn1", "O=C(CCCc1ccc(Cl)nc1)NCc1ccc(Cl)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nc3)CC2)cc1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@@H](c3ccc(Cl)cc3)C2)nn1", "Cc1nnc(NC(=O)N2CCC[C@H]2c2cccc(Cl)n2)s1", "O=C(Nc1cccc(C(F)(F)F)c1)c1ncc(Cl)cc1Cl", "Cc1nnc(-c2ccc(NC(=O)c3nnc(C)s3)cc2)o1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ncc(Cl)nn1", "O=C(Nc1ccccc1Cl)C1CCN(c2nncnc2Cl)CC1", "CC(C)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nn3)CC2)cc1", "C", "Clc1ccc(N2CCNCC2)cc1", "CCc1ncc(C(=O)NCc2ccc(Cl)cc2)s1", "Cc1nc(N2CCOCC2)sc1NC(=O)c1ccc(Cl)nc1Cl", "O=C(Nc1ccc(Cl)nc1Cl)C1CCN(c2ncccn2)CC1", "CC(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)nc2Cl)C[C@@H]1C", "CC(C)[S+]([O-])CC(=O)N1CCN(C(=O)c2ccc(Cl)nc2Cl)CC1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)nc2)CC1", "O=C(Nc1ccc(Cl)nc1)C1CCN(c2ccccc2Cl)CC1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nn1", "CC1(C)CN(C(=O)NCc2ccc(Cl)nn2)C1(C)C", "CC(C)(C)OC1CCN(C(=O)c2ccc(Cl)nc2Cl)CC1", "CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)nc2Cl)nn1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(Cl)nc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nc1"], "t_gen": 38.386, "t_surrogate": 0.0, "t_oracle": 38.386, "t_ddpp": 4.921, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3625, "cumulative_ddpp_steps": 7250, "wall_sec": 6767.563, "elapsed_sec": 43.306}
{"epoch": 145, "f_star": 0.9744882583618164, "n_oracle_calls": 18104, "epoch_fa_scores": [-0.9401256442070007, -0.6374205946922302, -1.8714872598648071, -0.7907647490501404, -0.5177313089370728, -0.9930370450019836, -0.7804884314537048, -0.49238675832748413, -1.249509334564209, -0.8731467127799988, -0.8637514114379883, -0.9034808278083801, -0.6094375848770142, -0.29944145679473877, -1.1222457885742188, -0.680173397064209, -0.7276963591575623, -1.0155057907104492, -1.1670417785644531, -0.36837705969810486, -0.5989674925804138, -0.8213755488395691, -0.5679464936256409, -0.6781001687049866, -0.7953512668609619, -0.7912659645080566, -1.45087468624115, -0.7698248028755188, -0.4188086986541748, -0.6615338921546936, -0.6987758874893188, -0.8207280039787292, -1.2198220491409302, -0.8594772815704346, -1.3849180936813354, -1.8327239751815796, -0.8592607975006104, -0.5678014755249023, -0.17419126629829407, -0.18325656652450562, -0.6322260499000549, -0.7693067789077759, -0.5279237627983093, -0.7180700898170471, -0.9849894046783447, -0.7152760624885559, -0.5185438990592957, -0.7996506094932556, -1.7819515466690063, -1.6333000659942627, -0.28170377016067505, -0.6933127641677856, -0.6118214726448059, -0.8510494232177734, -0.04872551187872887, -0.09866802394390106, -0.6682294607162476, -0.7050440907478333, -0.8852365612983704, -0.45051443576812744, -1.1440597772598267, -0.8391280770301819, -0.6226155161857605, -1.1388955116271973, -0.8495146036148071, -0.7841461896896362, -1.051486849784851, -0.8893996477127075, -0.7373088598251343, -1.8760956525802612, -0.7273010015487671, -0.50633305311203, -1.0264228582382202, -0.737986147403717, -0.7214421033859253, -0.7211136817932129, -0.09663069993257523, -0.605663001537323, -0.9099730849266052, -0.6247137784957886, -1.2914478778839111, -0.7344992160797119, -0.6097006797790527, -0.7165695428848267, -0.5964065790176392, -0.6863006949424744, -0.39180824160575867, -0.5133605599403381, -0.6595615744590759, -0.5909010171890259, -0.49881747364997864, -0.45895636081695557, -0.9487218856811523, -1.0000859498977661, -0.5854953527450562, -0.795024573802948, -0.6106049418449402, -0.43610507249832153, -0.7451416254043579, -0.866295337677002, -0.4631763994693756, -1.4599742889404297, -1.6551584005355835, -0.7234322428703308, -0.7872917652130127, -1.2223989963531494, -0.8700723052024841, -0.731225848197937, -0.7576468586921692, -0.7562338709831238, -0.673370361328125, -0.8439249396324158, -0.5570418238639832, -0.5653334259986877, -0.6649438738822937, -0.5826560854911804, -0.9380615949630737, -0.7248876690864563, -0.6789340376853943, -0.39206475019454956, -0.5469383001327515, -0.7950642108917236, -0.6622133851051331, -0.8788647651672363], "epoch_fa_smiles": ["COc1ccc(C[NH+]2CCN(c3nc4ccccc4s3)CC2)cc1", "O=C(NC1CCN(c2cc(Cl)ccc2Cl)CC1)c1cccnn1", "Clc1cccc(Cl)c1", "Clc1ccc(C[NH2+][C@H]2CCCN(c3ncc(Cl)cn3)C2)cc1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ncccc2Cl)CC1", "C[C@H]1CCc2nc(C(=O)NCC3CC[NH2+]CC3)ccc2C1", "O=C(NCc1ccc(Cl)cc1)c1cnc2c(n1)CCCC2", "O=C(NC1CCN(c2ncnc3c2CCC3)CC1)c1csnn1", "O=C(NCC[NH+]1CCCCC1)C(=O)c1ccc2[nH]ncc2c1", "O=C(N[C@@H]1CCN(c2cccnn2)C1)c1nc2ccccc2s1", "O=C(N[C@@H]1CCN(c2ccccn2)C1=O)c1ccc(Cl)nc1", "C[NH+](C)C1CCN(C(=O)c2ccc(N3CCSCC3)cc2)CC1", "Cc1nc(NCc2ccncn2)nc(-c2ccc(Cl)cc2)n1", "Cc1nc(C)c(C)c(NC(=O)Nc2ccc(Cl)cc2Cl)n1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)N1CCCCCC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1n[nH]c2ncccc12", "Cc1csc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)n1", "C[NH+]1CCN(c2ncccc2NCc2ccc(Cl)cc2)CC1", "CC(C)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccccn1", "O=C(Nc1ncc(Cl)cc1Cl)c1cnn(-c2ccccc2Cl)c1", "CC(C)(C)n1cc(C(=O)Nc2nc3cncnc3s2)cn1", "CC(C)N1CCN(C(=O)c2ccc(-c3nccnn3)cc2)CC1", "Cc1noc(C)c1NC(=O)C1CCN(c2ncccc2Cl)CC1", "CC(C)[NH+]1CCC(NC(=O)c2nnc3n2C[C@H](C)C3)CC1", "O=C(N[C@H]1CCC[NH+](C2CCCCC2)CC1)c1ccc(Cl)nn1", "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cn3)cc2s1", "NC(=O)c1ccc(C2CC[NH2+]CC2)nn1", "C[C@@H]1CN(c2cccnn2)CCN1C(=O)Nc1ccc(Cl)cc1", "CCc1cnc(N2CCN(C(=O)c3sc(C)nc3C)CC2)nc1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "O=C(Nc1ccc(-c2ncccc2Cl)cc1)c1ccc(Cl)nn1", "O=C(Nc1ncccc1Cl)N1CCN(c2cccc(Cl)c2)CC1", "C[C@@H]1C[NH+](C)CC[C@H]1[NH+]1CCN(C(=O)OC(C)(C)C)CC1", "CC(C)C[NH+]1CCC(NC(=O)N2CCc3nccnc3C2)CC1", "O=C(NCC1[CH-]C1)c1ccc(-c2nn[n-]n2)cc1", "CN1CCN(c2ccccn2)CC1", "O=C(Nc1ccccc1N1CCOCC1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)c1nccc(C2CC[NH2+]CC2)n1", "O=C(Nc1nc(Cl)c(Cl)cc1Cl)c1ccc(C2CC2)nc1", "CC(C)(C)[C@@H]1C[C@H]1NC(=O)c1nc(Cl)cc(Cl)c1Cl", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1ncccc1Cl", "C[NH+]1CCN(c2cccc(C(=O)Nc3ncncc3Cl)c2)CC1", "Cc1nnc(NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)s1", "O=C(N[C@H]1CCC[C@@H](C2CC2)C1)c1nc2c(s1)CCCC2", "O=C(NC[C@@H]1CCC12CCOCC2)c1nccc2cncnc12", "C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1", "O=C(Nc1ncccc1Cl)N1CCN(c2ncc(Cl)cn2)CC1", "O=C(c1cccnc1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=CNCc1ncncc1Cl", "C[C@H]1CN(c2ccccn2)CC[C@@H]1NC=O", "CC(C)(NC(=O)c1ccc(Cl)nn1)c1nc(Cl)ccc1Cl", "Cc1nccnc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCCC[C@@H]1c1ncccn1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](CC2CCCCCC2)CC1", "Cc1cccc2nc(C(=O)N3CCN(c4ccc(Cl)nn4)CC3)cnc12", "O=C(c1ccc(Cl)nn1)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1", "O=C(c1ncncc1Cl)N1CCC[C@H](Nc2ccc(Cl)cc2)C1", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)nn1", "O=C(c1ccc(Cl)cn1)N1CC[NH+](Cc2ccccc2Cl)CC1", "Cc1nnc(C[NH+]2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)s1", "Cc1cccc(C(=O)N2CC[NH+](CCc3ccccn3)CC2)n1", "COc1ccc(C(=O)Nc2nc3c(s2)CC[C@H](C)C3)nc1", "O=C(Nc1ccccn1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "O=C(N[C@@H]1CC12CC[NH2+]CC2)c1ccc(N2CCCCC2)nc1", "CC(C)[C@@H]1CCCN(C(=O)c2ccc(N3CCOCC3)nn2)C1", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "C[C@@H]1C[C@H](C(=O)NC2(c3ccc(Cl)cn3)CCC2)CC[NH2+]1", "C[NH+]1CCC[C@H](C(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2)C1", "CCN1CCN(C(=O)c2nc(Cl)cnc2N2CCOCC2)CC1", "C[C@@H]1CCCN(C(N)=O)C1", "CC(Cc1ccc(Cl)cc1)NC(=O)c1ncc(Cl)cc1Cl", "O=C(Nc1ncccc1Cl)C1CCN(c2ncc(Cl)cn2)CC1", "O=C([O-])[C@@H]1CCCN(c2ccc(C(=O)N3CCCC3)cn2)C1", "O=C(Nc1c[nH]c2ncccc12)c1ncccc1-c1nc[nH]n1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ncccn2)C1", "CC(C)c1ccnc(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)n1", "O=C(Nc1ccc(-c2ncccc2Cl)cc1)c1ccc(Cl)nn1", "O=C(NC1CCN(c2ccccn2)C1)c1nnc2ccccn12", "O=C(Nc1cccc(Cl)n1)N1CCN(c2ncccc2Cl)CC1", "O=C(CCC1CC[NH2+]CC1)N[C@@H]1CCCN(c2cnccn2)C1", "C[NH+]1CCC(NC(=O)c2cnc(N3CCCCC3)c(Cl)c2)CC1", "O=C(c1nccnc1Cl)N1C[C@H]2CC[C@@H](C1)[NH+]2C[C@@H]1CCCO1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)s1", "Cc1nnc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "Cc1cc(C(=O)Nc2ccc(Cl)cc2Cl)nc(C(C)C)n1", "O=C(Nc1nc2nccnc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1nc(-c2ccc(NC(=O)c3nnc(C)s3)cc2)n[nH]1", "O=C(Nc1nnc(-c2ccccn2)s1)c1nc2ccccc2s1", "Cc1ccc([C@@H]2CCC[C@@H]2NC(=O)c2ncc(Cl)cc2Cl)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nc1", "CC(C)[NH+]1CCN(C(=O)c2cnn(-c3ccccc3Cl)n2)CC1", "COc1cccc(C(=O)N2CCC(c3ccc(Cl)cn3)CC2)n1", "Cc1nnc(CN2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "Cn1nnnc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)cc1", "COc1ncc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cn1", "O=C(N[C@H]1CCN(c2nc3ccccc3s2)C1)C1CCCCC1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(N2CCOCC2)nc1", "C[NH+]1CCN(c2ncccc2Cl)CC1", "Cc1cnc(-c2ccc(Cl)cc2)s1", "Cc1cc(C)nc(NC(=O)Nc2nc3ccccc3s2)n1", "CC(C)(C)OC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1", "O=C(NCc1ccccc1Cl)N1CCCCC2(CC[NH2+]CC2)C1", "CC1CC[NH+](C2CC(NC(=O)c3ccc(Cl)nn3)C2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccncc1", "[NH3+][C@@H]1CCCC[C@H]1C(=O)Nc1cncc(-c2ccc(Cl)cc2)n1", "O=C(NCc1ccc(Cl)nn1)c1ccc2c(n1)CCCC2", "Cc1ccc(C(=O)N2CC[NH+](C[C@@H]3CCCC[C@H]3C)CC2)nn1", "Cc1nnc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)s1", "O=C(NC1CCCCC1)[C@@H]1CCCN(c2ncc(Cl)cc2Cl)C1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1cnc2n1CCCC2", "O=C(Nc1ncccn1)C1CCN(c2ncc(Cl)cc2Cl)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cn1", "O=C(Nc1ccc(-c2ccccc2Cl)cn1)c1ccc(Cl)cn1", "O=C(Nc1ccccn1)[C@H]1CCCN(c2ncc(Cl)cc2Cl)C1", "Cn1nnnc1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ncc(Cl)cc1Cl)N1CCN(c2cccnn2)CC1", "O=C(Nc1nnc(-c2ccccn2)s1)N1Cc2ccccc2C1", "Cc1cccnc1N1CCC(NC(=O)c2ncc(Cl)cn2)CC1", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)N1CCCCCC1"], "t_gen": 39.338, "t_surrogate": 0.0, "t_oracle": 39.338, "t_ddpp": 4.3, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3650, "cumulative_ddpp_steps": 7300, "wall_sec": 6811.202, "elapsed_sec": 43.638}
{"epoch": 146, "f_star": 0.9744882583618164, "n_oracle_calls": 18228, "epoch_fa_scores": [-1.5767515897750854, -1.5642321109771729, -1.8208303451538086, -0.7357968688011169, -0.9292507171630859, -1.1770222187042236, -1.930746078491211, -0.3324095904827118, -0.7485690712928772, -0.5902305841445923, -0.7467229962348938, -0.9368419647216797, -1.2688099145889282, -0.7581440806388855, -1.4083055257797241, -1.2923918962478638, -1.854848861694336, -0.4324570596218109, -0.6870607733726501, -0.9486240744590759, -0.5839645266532898, -0.7129695415496826, -0.8800371289253235, -0.9738988280296326, -0.658090353012085, -1.1528905630111694, -0.5352662801742554, -2.0323145389556885, -0.6920884251594543, -0.8524821400642395, -1.0487912893295288, -1.006600022315979, -0.14953503012657166, -0.6447070837020874, -1.1369060277938843, -0.9407188296318054, -0.4232047498226166, -0.7739168405532837, -0.6661120057106018, -0.6721701622009277, -1.6735776662826538, -1.4079252481460571, -1.3597114086151123, -0.990021288394928, -0.6301368474960327, -1.0941102504730225, -0.8410667181015015, -0.3984265923500061, -1.5302633047103882, -1.6207624673843384, -0.6658172011375427, -0.5969926118850708, -0.5571293830871582, -0.6777461767196655, -0.8796160817146301, -0.7452296018600464, -1.2904833555221558, -0.6103805303573608, -0.5267244577407837, -0.4888209402561188, -0.9598871469497681, -0.851924479007721, -0.5992680788040161, -0.3500755727291107, -0.7262788414955139, -0.7197243571281433, -0.3202241361141205, -0.7889643311500549, -0.6499274969100952, -0.7183412313461304, -1.2307147979736328, -0.8348786234855652, -0.45546677708625793, -1.1544896364212036, -0.7720720171928406, -5.0, -0.4884427785873413, -0.6161364912986755, -0.43024763464927673, -0.7029361724853516, -0.6208807826042175, -0.7839902639389038, -0.458143025636673, -0.7834795713424683, -1.1090593338012695, -0.935175359249115, -0.505829393863678, -0.561627209186554, -0.8047324419021606, -0.5852934718132019, -1.5820271968841553, -0.8620299696922302, -0.5637051463127136, -0.7873918414115906, -1.6785030364990234, -0.4461491107940674, -0.7968503832817078, -0.9647167325019836, -0.4681848883628845, -0.7689847946166992, -1.0740845203399658, -1.0291647911071777, -0.4910009801387787, -0.5705531239509583, -0.4536437392234802, -0.7693997621536255, -1.269801378250122, -0.7164970636367798, -0.5954655408859253, -0.8382318615913391, -0.6085411310195923, -0.9713360071182251, -0.6928126811981201, -0.6393578052520752, -0.7935656309127808, -0.6236786842346191, -0.8215797543525696, -0.7453299164772034, -0.5886897444725037, -0.8809255957603455, -0.5977693796157837, -1.7077014446258545, -0.7521368265151978, -0.8917421102523804], "epoch_fa_smiles": ["c1ccc(-c2nnc(C3CC[NH2+]CC3)o2)nc1", "CCc1cccc(NCC(=O)N2CCC3(CCOC3)C2)c1", "c1ccc(SC2CCCCC2)cc1", "Clc1ccc(C[NH+]2CCC(Nc3ccc(Cl)nn3)CC2)nc1", "COc1cccc(CN2CCN(c3nc4ccccc4s3)CC2)c1", "Cc1nc(NC=O)n(-c2cccc(Cl)c2)n1", "CCOc1ccc(CC)cc1", "CC1CC[NH+](CCNC(=O)c2cnc(Cl)c(Cl)c2Cl)CC1", "Cc1ccnc(CN2CCN(C(=O)c3ncccc3Cl)CC2)n1", "O=C(c1ccc(Cl)nn1)N1CCCC(Cc2ccccc2Cl)C1", "CN(C(=O)c1cn(C)nc1C1CCC1)c1ccc(Cl)cc1", "CC(C)(C)C[NH+]1CCN(C(=O)Nc2ccc(Cl)nn2)CC1", "CC(=O)N1CCC(NC(=O)Cc2ccc(Cl)cc2)CC1", "c1cnc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cn3)CC2)nc1", "CCc1ccc(C[NH+]2CCN(C(=O)C3=CCCC3)CC2)cc1", "CCOc1nc(Cl)cnc1NCCc1ccccn1", "Cc1nnc(NC=O)s1", "Cc1nnc(NC(=O)c2snnc2-c2ccc(Cl)cc2)s1", "O=C(Nc1nc2ccccc2s1)c1nnc(-c2ccccc2)s1", "CCC(=O)Nc1ccnc(-c2ccc(C(C)(C)C)nc2)n1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2n[nH]nc2n1", "O=C(Nc1ccc2[nH]nnc2c1)c1ccc(-c2nc[nH]n2)nc1", "Cc1cncnc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "CSc1ccccc1-c1nnc(-c2ccc(N3CCCC3)cc2)o1", "Cc1nnc(NC(=O)[C@@H]2CN(c3ncccn3)C[C@@H]2C)s1", "C[C@@]1(C(=O)[O-])CC[NH+](Cc2ccc(-c3nn[n-]n3)cc2)C1", "Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1", "SCc1ccccc1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cn1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "C[NH+](C)[C@H]1CCCN(C(=O)c2ccc(N3CCCCC3)nc2)C1", "N[C@@H]1CCN(C(=O)c2ccc(C(=O)N3CCSCC3)cc2)C1", "Cc1cccc(C(=O)N2[C@H]3CC[C@@H]2N(c2nnc4n2CCCC4)CC3)c1", "O=C(c1cccc(-c2nnc3ccccn23)c1)N1CCCCC12CCCCC2", "C[NH+]1CCC[C@H](NC(=O)N2CC[NH+](C)[C@@H](c3ccccc3)C2)C1", "OC(CSCc1nc2ccccc2s1)Cc1ccc(Cl)cc1", "Cn1nnc(-c2ccc(CNc3ncc(Cl)cc3Cl)cc2)n1", "Cc1nc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cs1", "Cc1ccc(NCc2nccnc2N2CCSCC2)nc1C", "Cc1ccnc(CNc2nccnc2-c2ccc(Cl)cc2)n1", "Clc1cccnc1C[NH+]1CCCCC1", "CC(SCc1ccccc1)C(O)=NCc1ccc(Cl)cc1", "CC(C)CC(=O)N[C@H]1CCCC[NH+]1Cc1ccc(Cl)cc1", "Cc1nc(-c2ccc(C[NH+]3CCC[C@@H]3C(=O)[O-])cc2)n[nH]1", "CCOc1ccc(CCc2nnc3n2C[C@@H](C)CC3)cc1Cl", "CCc1nc(-c2ccc(C(=O)N3CC(C)(C)C3)cc2)no1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](CCn2cncn2)CC1", "C[NH+]1CCN(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(Cl)nc2)CC1", "CCOCCN1CCC[C@H](Cc2ccc(Br)cc2)C1", "CCOc1ccc(NCCc2ccccc2)c(C)c1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "O=C(Nc1cnc(Cl)cn1)C1CCN(c2cnccc2Cl)CC1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1noc(-c2ccc(Nc3ncc(C(C)C)nn3)cc2)n1", "Clc1cccc(-c2nnc(Sc3ccc(C4CC4)cc3)o2)c1", "CCc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "O=C(N[C@H]1CCCC[C@H]1F)c1cccc(Cl)c1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nnc2n1CCCC2", "Cc1nnc(NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)s1", "O=C(Nc1cc(Cl)c(-c2ccc(Cl)cc2)nn1)c1ccnnc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cn1", "O=C(Nc1ccc2c(c1)NCC2)c1ccc(-c2nn[n-]n2)cc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)s1", "O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(C2CC2)nc1", "CC(=O)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)nn1", "O=C(Nc1cnc(N2CCOCC2)nc1)c1ccc(Cl)cc1Cl", "Clc1cc(Cl)c(-c2nc(SCc3ccccc3)n[nH]2)c(Cl)c1", "c1ccc(-c2nnc(-c3cnc(Nc4ccncc4)nc3)s2)cc1", "C[NH+]1CCN(c2nccc(C(=O)Nc3ncccc3Cl)n2)CC1", "O=C(NC[C@@H](O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cn1", "C[C@@H](C(=O)N[C@@H]1CCCN(c2ccccc2)C1)c1ccccn1", "Cc1nc(C)nc(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)n1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "c1cc(-c2nnc(C[NH+]3CCSCC3)o2)cc(N2CCOCC2)c1", "C[C@H]1CN(C(=O)Nc2ccc(Cl)cc2Cl)[C@@H](C2CC2)CO1", "C=COC(=O)[C@@H]1C[C@H]2CC[C@H]1N2C(=O)c1ccc(Cl)cn1", "O=C(Nc1cc(Cl)ccc1Cl)c1ccc(N2CCSCC2)nn1", "O=C(Nc1ccc2nnnn2c1)c1ccc(-c2nn[n-]n2)cn1", "Cc1nnc(NC(=O)c2cccc(-c3nnc(C)s3)n2)s1", "Cc1ncc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)n1", "O=C(Nc1noc2c1CCCC2)c1cccc(-c2nn[n-]n2)n1", "Cc1noc(-c2ccc(C(=O)Nc3nc(C)ns3)cc2)n1", "Cc1nn(-c2ccc(Cl)cc2)nc1C(=O)Nc1ccc(Cl)cn1", "Cc1nsc(NC(=O)c2nccn2-c2ccc(Cl)cc2)n1", "COc1ccc(C[NH+]2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1", "C[NH+]1CCN(c2cccc(CNc3nccc(Cl)n3)c2)CC1", "Cc1nnc(-c2ccc(NC(=O)c3nnc(Cl)s3)cc2)s1", "O=C(Nc1cccc(-c2ccnnc2)c1)c1ncc(Cl)nc1Cl", "Cc1nccnc1C(=O)N[C@@H]1CCC[C@@H](c2ccc(Cl)cc2)C1", "CSc1ccc(C(=O)N2CCN(c3nnc(C)n3C)CC2)cc1", "c1ccc(N2CCC[C@@H](c3nn[n-]n3)C2)cc1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "O=C(NCc1cnc2c(n1)CCCC2)c1ccc(Cl)nn1", "O=C(Nc1ccc(-c2ncc(Cl)cc2Cl)cc1)c1ccccn1", "Clc1ccc(-c2nncs2)cc1", "Cn1nnnc1-c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1", "Cc1cc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)n[nH]1", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)cn1", "CC(C)Nc1cccc(-c2nnn(-c3ccc(Cl)cn3)n2)n1", "C[C@@H]1CCCC[C@H]1C[NH+]1CCN(C(=O)c2ccc(Cl)cn2)CC1", "CC1(C[NH3+])CCN(C(=O)c2cccc(-c3cccnc3)n2)CC1", "O=C(Cc1cccc(Br)c1)Nc1cccc(-c2ccccn2)n1", "Cc1nc(-c2ccc(C(=O)Nc3nccnc3Cl)cc2)c(C)[nH]1", "O=C(NCc1ccc2nnsc2c1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ncccc1Cl)c1cnc(-c2ccc(Cl)cc2)nn1", "Cc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cn3)cc2)nn1", "Clc1cccc(-c2ccc(Cl)nn2)c1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "O=C(N[C@@H]1C[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)nn1", "Cc1ccc(C(=O)Nc2cnc(-c3ccccc3)c(Cl)n2)nn1", "c1ccc(-c2ccc(Cc3nnc(-c4ccncc4)o3)nn2)cc1", "O=C(Nc1ccccc1Cl)c1ccc(-c2ccc(Cl)cc2)nn1", "O=C(Nc1ncc(Cl)cc1Cl)c1cccc(N2CCOCC2)n1", "O=C(Nc1cccc(-c2ccc(Cl)cc2)n1)c1cnc(F)cn1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1cccc2snnc12", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(N[C@@H]1CCCN(c2cccnc2)C1)c1ccc(Cl)cc1Cl", "O=C(Nc1cnc2c(n1)CCC2)c1ccc(-c2nn[n-]n2)cc1", "CC(=O)[C@H]1CCCCN1C(=O)c1ccc(-c2nn[n-]n2)cc1", "Cc1sc(-c2ccccc2)nc1Nc1nnn(-c2cccnc2)n1", "CCC(=O)Nc1ccc(-c2ccccc2)cn1", "CC(C)Nc1ccc(-c2nnnn2-c2ccc(Cl)cc2)cc1", "[CH2-]C(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1"], "t_gen": 44.563, "t_surrogate": 0.0, "t_oracle": 44.563, "t_ddpp": 4.766, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3675, "cumulative_ddpp_steps": 7350, "wall_sec": 6860.532, "elapsed_sec": 49.329}
{"epoch": 147, "f_star": 0.9744882583618164, "n_oracle_calls": 18352, "epoch_fa_scores": [-1.448317527770996, -0.997189462184906, -1.721716046333313, -0.46401575207710266, -0.8168603181838989, -0.5383269786834717, -0.39233648777008057, -0.5436124205589294, -1.098448395729065, -0.12717305123806, -1.2082113027572632, -1.3408310413360596, -0.7427993416786194, -0.8502582907676697, -0.8486941456794739, -0.7899531722068787, -0.3625871539115906, -0.26135244965553284, -1.3841722011566162, -2.5206708908081055, -0.0695771649479866, -1.613315224647522, -0.309101939201355, -0.6428730487823486, -0.46438249945640564, -0.8163161277770996, -0.5834497213363647, -0.7423236966133118, -0.8148872256278992, -0.617493212223053, -0.5471562743186951, -0.8624884486198425, -1.3500062227249146, -0.5474740266799927, -0.8867487907409668, -0.607964038848877, -0.26965609192848206, -0.7041932940483093, -0.8295739889144897, -0.4137534201145172, -0.4508455693721771, -0.7555123567581177, -0.5023913979530334, -0.7801698446273804, -0.5211353898048401, -0.7770740389823914, -0.843816876411438, -0.6552512049674988, -1.0858397483825684, -0.9819832444190979, -0.6298955082893372, -0.3053034245967865, -0.9680640697479248, -0.5090135931968689, -0.7475131750106812, -0.8001148700714111, -0.9020698070526123, -0.42360150814056396, -1.627634048461914, -0.5822981595993042, -0.3009703457355499, -1.0262329578399658, -0.7118621468544006, -0.6729298830032349, -0.7288163900375366, -0.13950274884700775, -0.9835661053657532, -0.7758262753486633, -0.8739473223686218, -0.6128867268562317, -0.8290976881980896, -0.5512237548828125, -0.7682211995124817, -0.7575718760490417, -0.7441062331199646, -0.6549786925315857, -1.3641732931137085, -1.5183610916137695, -1.0337092876434326, -0.04480878263711929, -0.2365492284297943, -0.9053688645362854, -0.7186702489852905, -0.5843649506568909, -2.5206708908081055, -2.5206708908081055, -1.3074984550476074, -0.7358675003051758, -1.6973001956939697, -0.16198818385601044, -0.6975476145744324, -0.13511428236961365, -0.5235593914985657, -0.13603174686431885, -0.248441681265831, -0.9600861072540283, -1.0190544128417969, -0.5869709849357605, -0.438760370016098, -0.5481265187263489, -1.0490472316741943, -0.5174921751022339, -0.8163228631019592, -0.3652295470237732, -0.7697464227676392, -0.5862802863121033, -0.5832750201225281, -0.5033729076385498, -1.6352241039276123, -0.8796977996826172, -1.0002697706222534, -0.5302674174308777, -0.13429199159145355, -0.6196697354316711, -0.06278438121080399, -0.624979555606842, -0.7130222320556641, -0.21096917986869812, -0.21007493138313293, -0.8057593703269958, -0.28202611207962036, -0.6748799681663513, -0.10245195031166077, -0.7788704633712769], "epoch_fa_smiles": ["N[C@H]1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)C1", "O=C(Cc1nc2ccccc2[nH]1)NCc1ccc(Cl)cn1", "C[C@@H]1CCc2cc(N)ccc2C1", "CCSc1ccc(-c2nnc(-c3ccc(Cl)c(Cl)c3)s2)cc1", "C[n+]1nc(C(=O)N2CCC[C@@H]2Cc2cccc(Cl)c2)n[nH]1", "O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1nccnc1Cl", "Cn1nncc1C(=O)N1CCCCC1Cc1ccc(Cl)cc1Cl", "CCc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)n(C)n1", "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=Nc1cc(C)ccc1C", "Cc1c(C(=O)N2CCC[C@H](c3ccc(Cl)cc3)C2)nc2cc(Cl)ccn12", "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=S)Cl", "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC", "O=C(c1ccc(Cl)cn1)N1CCCC[C@H]1Cc1ccc(Cl)cn1", "CC(C)CN1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "COc1ccc([C@@H]2CCCN(C(=O)c3ccc(Cl)nn3)C2)cc1", "O=C(c1cnc(Cl)s1)N1CCC[C@H](C(=O)N2CCCCC2)C1", "CCc1ncc(C(=O)N2CCN(c3nc(C)sc3C)CC2)cn1", "CC[NH+]1CC[C@H](C(=O)N2CCc3sc(-c4nn[n-]n4)nc3C2)C1", "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC1CCCCCCC1", "C", "CCSc1nnc(-c2ccc(Cl)s2)n1-c1ccc(Cl)cc1Cl", "CCOC(=O)c1ccccc1N1C=CCS(=O)(=O)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc(C)c1C", "O=C(Nc1ccc(Cl)nc1)c1ccc(-c2ccc(Cl)cc2)nn1", "O=C(c1cc(Cl)ccc1Cl)N1CCN(c2ccc3c(c2)OCCO3)CC1", "Clc1ccc(C[C@@H]2CCC[NH+]2Cc2ccc(Cl)cc2Cl)cc1", "CC[C@@H]1CCCCN1C(=O)c1cn(-c2ccc(Cl)cc2)nc1C", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cn1", "COc1cccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)n1", "C[C@@H]1CN(C(=O)c2ccc3c(n2)CCCCC3)CCN1c1ccccc1", "CCc1ccc(N2CCN(C(=O)c3cnc(Cl)nn3)CC2)cc1", "CCNc1ncc(C#N)nc1-c1cccc(N2CCOCC2)c1", "CC(C)(C)C(=O)NCc1ccc(N2CCCC2=O)cc1", "Cc1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)ncc1[N+](=O)[O-]", "CC(=O)c1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)cc1", "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)nn2)CC1", "CCc1n[nH]c(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)n1", "CCSc1nnc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1=O", "CC[C@H]1CCC[C@@H]([NH2+]c2cn(C)nc2-c2ccc(Cl)cc2)C1", "CCn1ccc(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)n1", "O=C(Nc1ccc(Cl)nn1)C1CCN(c2ncccc2Cl)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2cccnn2)CC1", "O=C(N[C@@H]1CCCN(c2ncc(Cl)nn2)C1)c1ccc(Cl)cn1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)nn1)c1ncccc1O", "O=C(Nc1ncccc1Cl)N1CCN(c2ncc(Cl)cn2)CC1", "CC(=O)N1CCN(C(=O)c2nc(-c3ccccn3)ns2)CC1", "CCc1ccc(C[NH+]2CCN(c3nnc4ccccn34)CC2)cn1", "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)CC1", "COc1ccc(CC(=O)N2CCC[C@H](c3cnccn3)C2)cn1", "C[C@H]1CCCC[C@H]1C(=O)N1CCC[C@H](Oc2ccc(Cl)cn2)C1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1cc(Cl)ccc1C(=O)N1CCN(c2ncnc3ccccc23)CC1", "C[C@@H]1CN(C(=O)N[C@H]2CCC[NH2+]C2)CC[NH+]1c1ccccc1Cl", "O=C(Nc1ncncc1Cl)c1ccc(Cl)nc1N1CCOCC1", "CCSc1nnc(-c2ccc(N3CC=CC3)c(C#N)c2)n1C", "CCc1cnc(N2CCN(C(=O)c3ccncc3)CC2)nc1C", "O=C([O-])[C@H]1CCCN1C(=O)c1ccc(N2CCSCC2)nc1", "CC1(C)CCCN(C(=O)[C@@H]2CCCCN2c2ncnc3cccnc23)C1", "C[C@H]1C[C@H]1C[NH+]1CC(NC(=O)C2CC=CC2)C1", "O=C(Nc1nc(C2CCCCC2)ns1)c1nc2ccccc2s1", "Cc1nn(-c2ccc(Cl)cc2)nc1C(=O)N1CC[C@H](C)C(C)(C)C1", "CC1(C)CCC[NH+](CCCNC(=O)c2cnc(Cl)cn2)C1", "CCc1ccnc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)n1", "CCc1ccc(N2CCN(C(=O)c3ncc(Cl)cn3)CC2)nc1", "O=C(NCCc1nc2ccccc2s1)c1cccc2c1NCC2", "O=C(c1ncnc2ccccc12)N1CCC[C@@H](c2ccc(Cl)c(Cl)c2)C1", "COc1ccc(C[NH+]2CCC[C@@H]2c2cccc(Cl)c2)cc1Cl", "O=C([O-])c1ccc(C(=O)N2CCCC[C@H]2c2ncns2)nc1", "CCc1ccc2nc([C@@H]3CCC[NH+](Cc4ccccc4)C3)sc2c1", "CCN1CC[NH+](C2CCN(C(=O)c3ccc(Cl)nn3)CC2)CC1", "C[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3)nn2)C[C@@H]1C[NH3+]", "Cc1nc(C(=O)NCc2nc3ccccc3s2)ccc1Br", "COc1ccc([C@H]2CCCN(C(=O)c3cnc(Cl)cn3)C2)cc1", "Nc1nccnc1C(=O)N1CCC[C@H](Cc2ccc(Cl)cc2)C1", "CCN1CCN(C(=O)c2ccc(-c3ccc(Cl)nn3)cc2)CC1", "CCN1CCC[C@@H](C(=O)N2CCN(c3ccc(Cl)nn3)CC2)C1", "CCc1ccc(C[C@H]2CCCN2C(=O)CC(C)(C)O)nc1", "CCc1ccc(CNC(=O)N2CCCN=C2O)cc1", "CC[C@@H]1CC[C@@H](C(=O)N2CCC([NH+]3CCCC(=O)C3)CC2)C1", "CC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "O=C(c1ncccc1Cl)N1CCN(c2ncc(Cl)cc2Cl)CC1", "CN(C)c1cccnc1C(=O)N1CCC[C@@H]([NH+]2CCSCC2)C1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1Cl", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)nn1", "C", "C", "c1cnc(N2CCN(Cc3nncs3)CC2)cn1", "Cn1nnnc1C[NH+]1CCC[C@@H]1c1ccc(C(F)(F)F)cc1", "O=CN1CCN(c2cccc(Cl)c2)CC1", "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)nn2)CC1", "COc1ccc(NC(=O)c2ccc3ccc(C)cc3n2)c(Cl)c1", "Cc1ccc2nc(C(=O)N3C[C@@H](C)[C@H](c4ccc(Cl)cc4)C3)c(C)n2c1", "CC(O)=Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nn1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1cnc2ccccc2n1)N1CCCc2cc(C(F)(F)F)ccc21", "CCc1ccc([C@H]2CCCCN2C(=O)c2cc[n+]([O-])cn2)cc1", "CC1CCN(C(=O)[C@H]2CCCN2C(=O)C2CCCCC2)CC1", "Cc1nc(C(=O)NC2CC[NH2+]CC2)cc(-c2ccccc2Cl)n1", "Cn1nnnc1C(=O)N1CCC[C@@H]1Cc1nc2ccccc2s1", "O=C([C@@H]1CCc2ccccc2O1)N1CCC[C@@H]1c1nc2ccccc2s1", "O=C(NCCc1cccc2c1CCC2)[C@H]1Cc2ccccc2O1", "Cc1nc(C[NH+]2CCC[C@H]2CCc2cc(Cl)ccc2Cl)n[nH]1", "Cc1cc(C(=O)N[C@@H](C)[C@@H]2CCCCC[NH2+]2)c2ccccc2n1", "Cc1cc(Cl)ccc1NC(=O)c1nc(-c2ccccc2Cl)ns1", "CCc1nc(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)no1", "CC[NH+]1CCN(C(=O)c2nn(-c3ccc(Cl)cc3)nc2C)CC1", "COc1ccc(N2CCN(C(=O)c3cnc(Cl)nn3)CC2)nc1", "Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)c1nccnc1Cl", "c1ccc(C[NH+]2CCN(c3ncccn3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nn3)CC2)cc1", "CCOc1ncc(C(=O)N2CCC(CC)CC2)cc1Cl", "CCNc1ccc(-c2noc(-c3ccc(Cl)c(Cl)c3)n2)nn1", "O=C(c1ccc(Cl)nc1)N1CCN(c2ncc3ccc(Cl)cc3n2)CC1", "Cn1ncc(C(=O)N2CC[NH+](Cc3ncc(Cl)s3)CC2)n1", "Cc1ncc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c(C)n1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccccc2Cl)CC1", "NC(=O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(Cl)c1", "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc(C)c1C", "[NH3+]CC1CCN(C(=O)c2cncc(-c3ccc(Cl)cc3)n2)CC1", "Cc1nc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "CC(c1ccccn1)N1CCN(C(=O)c2ccc(Cl)nn2)CC1", "O=C(c1ccc(Cl)cc1)N1CCC(c2nnc3ccc(Cl)cc3n2)CC1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cn2)C1)c1ccccc1F"], "t_gen": 42.221, "t_surrogate": 0.0, "t_oracle": 42.221, "t_ddpp": 4.17, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3700, "cumulative_ddpp_steps": 7400, "wall_sec": 6906.924, "elapsed_sec": 46.391}
{"epoch": 148, "f_star": 0.9744882583618164, "n_oracle_calls": 18476, "epoch_fa_scores": [-0.6207749843597412, -0.7491215467453003, -0.5009365081787109, -1.0545637607574463, -1.3553943634033203, -0.23883940279483795, -0.5615812540054321, -1.2155050039291382, -0.5636212229728699, -1.2434818744659424, -1.5539498329162598, -1.0868569612503052, -0.34721216559410095, -0.9792821407318115, -0.7266482710838318, -1.1034520864486694, -0.8865789771080017, -0.8627369999885559, -1.2783493995666504, -0.44739195704460144, -0.6495621800422668, -1.2066675424575806, -0.486948162317276, -0.6378358602523804, -0.9165976047515869, -0.6218425035476685, -0.6976805925369263, -0.81807941198349, -1.2599658966064453, -0.4492529034614563, -0.8393552899360657, -0.775607705116272, -1.6033481359481812, -1.5234373807907104, -1.6940844058990479, -0.5832330584526062, -0.673944890499115, -0.695489764213562, -0.6020663976669312, -1.9586262702941895, -0.9090242981910706, -0.8406248688697815, -1.101661205291748, -0.45545563101768494, -0.6331999897956848, -0.6672217845916748, -1.377667784690857, -1.1931780576705933, -0.8906839489936829, -0.868580162525177, -0.7291528582572937, -1.1495327949523926, -0.3862648010253906, -1.2088888883590698, -0.6142166256904602, -0.7791289687156677, -0.83847576379776, -1.0482254028320312, -0.6605402231216431, -0.9006891250610352, -0.47393184900283813, -0.5762128233909607, -0.5242494940757751, -0.5043724179267883, -0.6203866600990295, -0.8217969536781311, -0.5849871635437012, -0.9863408207893372, -0.5421628355979919, -0.5392491817474365, -0.7220078706741333, -0.6484031677246094, -0.5923770666122437, -0.5081551671028137, -1.0612728595733643, -0.9011054039001465, -1.025793433189392, -0.7065053582191467, -0.4704947769641876, -0.7312213778495789, -0.38368454575538635, -0.2627880871295929, -1.1344943046569824, -1.073868751525879, -0.6167819499969482, -0.529731273651123, -5.0, -0.37686508893966675, -0.600391685962677, -0.20451858639717102, -1.4084155559539795, -1.0688780546188354, -0.736990749835968, -0.47025206685066223, -0.4746645390987396, -0.7502074837684631, -1.0639458894729614, -1.403259515762329, -0.6293551325798035, -0.5969306826591492, -0.7554739117622375, -0.7434239983558655, -0.5686982870101929, -0.45026347041130066, -0.6291868686676025, -0.6037682890892029, -0.7418833374977112, -0.44141775369644165, -0.8655429482460022, -0.536104142665863, -0.8333268165588379, -0.4612158238887787, -0.48885518312454224, -0.5055831670761108, -0.6487358808517456, -0.5457815527915955, -0.9321006536483765, -0.6712434887886047, -0.5209776163101196, -0.597478449344635, -0.5470789074897766, -0.46898436546325684, -0.4739288091659546, -0.5414384007453918], "epoch_fa_smiles": ["O=C(Nc1ncccn1)C1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ccc2c(c1)CCN2)c1cncc(-c2nn[n-]n2)c1", "Cc1cc(C(=O)NCc2nc3ccccc3s2)nc(Cl)n1", "CCOc1cccc(C(=O)Nc2nnc(Cl)s2)n1", "CCc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2S(C)(=O)=O)cc1", "Cc1nc(-c2ccc(C(=O)Nc3ncc(Cl)cc3Cl)cc2)ns1", "O=C(Nc1cccc(-c2ccccc2Cl)n1)c1ccc(Cl)nn1", "O=C(NCCN1CC2(CC[NH2+]CC2)C1)c1ccc(Cl)cn1", "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1nc(Cl)ncc1Cl", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "CCc1ccc(OCCNc2ccc(Cl)nc2)cc1", "O=C(Cc1ccc(N2CCOCC2)nc1)Nc1ccc(Cl)nc1", "Cn1nc(CNC(=O)c2ccc(Cl)c(Cl)c2)c2c1CCC2", "CCCCC(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)nc2)C1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "C[C@@H]1CN(C(=O)C(=O)NCc2ccc(Cl)cc2)CCS1", "CC(=O)C1CCC(NC(=O)c2ccc(Cl)c(Cl)c2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "C[C@H]1CCCC[C@@H]1C(=O)NCC[NH+]1CCC(N2CCOCC2)C1", "O=C(Nc1ccc(-c2ccccc2Cl)nn1)c1ccc(Cl)nn1", "Cc1nnc(CNC(=O)N2CCN(C)c3ccccc32)s1", "CC(C)[C@@H](C(=O)NCC1CC[NH2+]CC1)c1ccc(Cl)cc1", "O=C(Nc1ncccc1Cl)[C@H]1CCCN(c2ncc(Cl)cn2)C1", "Cn1nc(NC(=O)c2nnc(C3CC3)s2)c2ccccc21", "O=C(Cc1ccc(Cl)cc1Cl)NCCc1ccc(Cl)cc1", "O=C(NC1CCN(c2ccc(Cl)nc2)CC1)c1cccnc1Cl", "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "CCSc1ccc(C(=O)Nc2nnc(Cl)s2)cn1", "O=C(NC[C@H]1CCCC[NH2+]1)Nc1cnc(Br)cn1", "O=C(Nc1nsc(C2CC[NH2+]CC2)n1)c1nnc2n1CCCC2", "C[C@H]1CCC[C@@H](C(=O)NC2CN(c3ccc(Cl)cn3)C2)C1", "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cn2)cc1", "CCc1noc(CNC(=O)Cc2ccccn2)n1", "CCOC(=O)c1ncc(Cl)cc1Cl", "O=CNc1ccc(-c2nn[n-]n2)cn1", "Cc1nnc([C@H]2CCC[C@H]2C(=O)Nc2ccc(Cl)nc2)s1", "O=C(NC[C@H]1Cc2ccc(Cl)cc2C1)c1ncc(Cl)cn1", "O=C(Nc1nc2ccccc2[nH]1)c1ccc(-c2nn[n-]n2)nc1", "O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1", "CC1(C)CC[C@@H](NC=O)C1", "CSc1nnc(C(=O)NCc2ccc(Cl)cn2)s1", "N#Cc1ccc(CNC(=O)c2ccc(Cl)c(Cl)n2)cc1", "O=C(N[C@H]1CCCCC12C[NH2+]C2)N1CCC[C@@H]1c1ccccn1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnccc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)cn1", "O=C(Nc1ccc(Cl)cc1)c1ncc(N2CCOCC2)nc1Cl", "O=C(NC1CC[NH+](C2CCCC2)CC1)[C@@H]1CCCOC12CCC2", "CC1(NC(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2)CCCC1", "C[C@H](CC(=O)NCc1ccc(Cl)c(Cl)c1)C1CC[NH2+]CC1", "C[C@H]1SCC[C@H]1NC(=O)Nc1nnc(C2CC2)s1", "Cc1nc(C)c(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "O=C1CSc2ccc(C(=O)NCC3CCCC3)cc2N1", "Cc1nnc(-n2nnnc2NC(=O)c2ccc(Cl)nc2)s1", "O=CNc1ccc(-c2nc3ccccc3s2)nc1", "O=C(N[C@@H]1CCCN(c2ccccc2Cl)C1)c1ncc(Cl)cn1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)nn3)nc2)CC1", "O=C(Nc1ccc(Cl)c(Cl)n1)C(=O)NC1CCCCC1", "O=C(NC[C@@H]1CCC[NH2+]C1)c1ccc2c(n1)C21CCSC1", "O=C(Nc1nnc(-c2cccnc2)s1)c1nc2ccccn2n1", "CC1(C)CC[C@@H](NC(=O)c2snnc2C2CC[NH2+]CC2)C1", "O=C(NCc1nnc2n1CCCC2)c1ccc(Cl)c(Cl)c1", "Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)cn1", "O=C(Nc1ccc(Cl)nc1Cl)c1ccc(N2CCCCC2)nc1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCCCC2)nc1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1nc(Cl)ncc1Cl", "O=C(NC[C@H](O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1", "Cc1nc2n(n1)CN(C(=O)NCc1ccc(Cl)nc1)CC2", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nn1", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1nccnc1Cl", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)nc1", "Cc1nc(-c2ccc(NC(=O)c3cnc(Cl)s3)cc2)n[nH]1", "Cc1nnc(C(=O)Nc2cccc(-c3nnc(C)s3)c2)s1", "CC(C)(C)NC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCNC2=O)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cn2ccccc2[nH+]1", "CSc1cccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)n1", "O=C(Nc1ccc(F)cn1)N1CCN(c2nccnc2Cl)CC1", "O=C(Nc1ccc(C(F)(F)F)cn1)c1cnc(Cl)nc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Clc1ccc(-c2nnc(NCc3ccccc3)s2)c(Cl)c1Cl", "Clc1ccc(CNc2nnc(-c3ncccc3Cl)s2)cc1Cl", "OC(CNCc1ccc(Cl)cc1)=NCc1ccc(Cl)cn1", "O=C(COc1ncccc1Cl)NCc1cccnc1Cl", "O=C(N[C@@H]1CCCN(c2ccccc2Cl)C1)c1cnc(Cl)cn1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(Cl)cn1", "Cc1nc2c(s1)C(c1ccc(Cl)c(Cl)c1)c1cc(ccc1Cl)C(=O)N2", "Cc1nnc(-c2ccc(Cl)cc2)nc1NC(=O)c1ncnn1C", "CCc1nnc(-c2ccc(-c3nnc(S)n3C(C)C)cc2)o1", "CCSc1nc(C)nc2nc(N3CCC(C(C)C)CC3)sc12", "CCOCC[NH+]1CCN(C(=O)c2cccnc2Cl)CC1", "CC[C@H]1CCC[C@H]1C(=O)NCCc1nc(C)ns1", "O=C(Nc1ccc(N2CCCC2)nc1)c1nc2ncccc2s1", "CN1CC[NH+](CCNC(=O)c2cc(Cl)c(Cl)cc2Cl)CC1", "O=C(Nc1nccnc1Cl)c1ccnc(-c2cccc(Cl)c2)n1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1ncc(Cl)cc1Cl", "CCN1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "CCc1ccnc(NCCOc2ccc(Cl)cc2)n1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)cn1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nn1", "C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)c1ccc(Cl)cc1", "Cc1cc(NC(=O)c2cccnc2)n(-c2nnc(C)s2)n1", "O=C(Nc1ncccc1Cl)c1ccc(-c2cccc(Cl)c2)nn1", "O=C(Nc1nnc2c(n1)CCC2)c1cccc(-c2nn[n-]n2)c1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2cncnc2)C1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cn1", "Cc1cn(C)nc1C(=O)N1CCC(Nc2ccc(Cl)cc2)CC1", "Cn1nncc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1nc(-c2ccccc2)ns1)[C@H]1C[C@H]1C1CC[NH2+]CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nnc2n1CCCC2", "C[NH+]1CCN(c2cncc(C(=O)Nc3ccc(Cl)cc3)n2)CC1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(N[C@H]1CCCN(c2ncccn2)C1)c1ccc(Cl)nc1Cl", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nn1", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)o2)cc1", "O=C(NC1CC[NH2+]CC1)c1cncc(-c2ccc(Cl)cc2Cl)n1", "C[NH+]1CCC(NC(=O)N2CCN(c3ccccc3Cl)CC2)CC1", "CC(=O)N1CC[C@H](NC(=O)c2ccc(Cl)cc2Cl)[C@H]1C", "O=C(Nc1ncc(Cl)cc1Cl)C1CCN(c2ccccn2)CC1", "O=C(Nc1ccc(Cl)nc1)c1ccc(-c2ccccc2Cl)nn1", "O=C(Nc1nccc(-c2ccc(Cl)cc2Cl)n1)C1CC[NH2+]CC1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ns1", "O=C(NCc1nnc2n1CCCC2)c1ccc(Cl)c(Cl)c1", "O=C(Nc1nnc(-c2ccc(Cl)s2)s1)c1ccc(Cl)cc1"], "t_gen": 45.174, "t_surrogate": 0.0, "t_oracle": 45.174, "t_ddpp": 4.886, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3725, "cumulative_ddpp_steps": 7450, "wall_sec": 6956.984, "elapsed_sec": 50.06}
{"epoch": 149, "f_star": 0.9744882583618164, "n_oracle_calls": 18600, "epoch_fa_scores": [-1.4014827013015747, -0.8496033549308777, -0.5506842732429504, -0.45389440655708313, -0.6899645924568176, -0.8133981227874756, -1.9235950708389282, -0.5785360932350159, -0.7282181978225708, -0.8575685620307922, -0.5686638951301575, -0.7631324529647827, -0.4661630392074585, -0.5290325880050659, -0.9730708003044128, -0.6270699501037598, -0.05841487646102905, -1.2340364456176758, -0.5906493663787842, -0.8725762367248535, -0.7884470224380493, -0.5789631009101868, -0.9942761063575745, -0.5689409375190735, -0.6774975657463074, -0.707638144493103, -0.5689232349395752, -0.6414709091186523, -0.5116527676582336, -0.5926753282546997, -0.642028272151947, -0.8483421206474304, -0.5482735633850098, -0.31646057963371277, -0.03566688671708107, -0.8586159944534302, -1.1487098932266235, -0.5698667168617249, -0.6009742021560669, -0.8417723178863525, -0.7312551140785217, -0.8441283702850342, -0.846566379070282, -0.8881146907806396, -0.6862534284591675, -0.9183641672134399, -0.7708473801612854, -0.18826094269752502, -0.6890374422073364, -0.8374718427658081, -0.4868927299976349, -0.7206403017044067, -0.844631016254425, -1.4653735160827637, -1.1798213720321655, -0.7386860847473145, -0.0679306760430336, -0.7985445261001587, -5.0, -0.853817343711853, -0.24606870114803314, -0.14035584032535553, -0.3573738634586334, -0.9647097587585449, -0.8967999219894409, -0.7516189813613892, -0.8033961057662964, -0.8067333698272705, -1.0832443237304688, -0.39342573285102844, -1.6975159645080566, -0.5445809960365295, -0.8857313990592957, -0.8532077074050903, -0.8299936652183533, -0.9805912375450134, -1.6301491260528564, -0.7797302603721619, -0.48846179246902466, -0.8221176862716675, -0.6681389212608337, -0.2947500944137573, -0.7770338654518127, -0.8192718625068665, -0.9415884017944336, -0.983801007270813, -0.6607161164283752, -0.7275791168212891, -0.8666958808898926, -0.8107011914253235, -0.6269276738166809, -1.067000150680542, -1.1806761026382446, -0.9891675114631653, -0.3525673449039459, -1.6859676837921143, -0.8904933333396912, -0.36885878443717957, -0.6918240189552307, -0.2920457422733307, -0.7166610360145569, -1.2566875219345093, -0.10208944231271744, -0.9353650212287903, -0.7512156963348389, -0.8096208572387695, -0.875419557094574, -1.7278587818145752, 0.1282060593366623, -0.6067970991134644, -0.7169485688209534, -0.9151683449745178, -1.3985439538955688, -0.34078577160835266, -0.5915464162826538, -0.6857198476791382, -1.006070852279663, -0.6468397378921509, -0.5399429798126221, -1.428160548210144, -0.5620654821395874, -0.4215427339076996, -0.8174794316291809, -0.32007282972335815], "epoch_fa_smiles": ["O=C(CCc1ncccn1)N1CC[NH+](CC2CCCCC2)CC1", "Cc1cc(C(=O)Nc2ccc(Cl)cc2)c(-c2nn[n-]n2)o1", "CCc1nc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(C)[nH]1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ncc2cccnn12", "CCc1noc(N2CC[NH+](Cc3cc(Cl)cc(Cl)c3)CC2)n1", "O=C1N[C@@H]2CCCN1C2", "Cn1cnnc1C[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2Cl)C1", "FC(F)(F)CNCc1cc(Cl)c(Cl)cc1Cl", "O=C(CC1CCCCC1)N1CCN(C(=O)c2nnns2)CC1", "CN(C(=O)c1ccc(Cl)nn1)c1cccc(C(F)(F)F)n1", "Cc1cc(NC(=O)c2nncs2)n(-c2ccc(Cl)cc2)n1", "Cc1cc(C)n(-c2ccc(NCc3ccc(Cl)nn3)nn2)n1", "O=C(NCc1ncc2c(n1)CCC2)c1ccc(Cl)cc1Cl", "CC(C)[NH+]1CCC(C(=O)N2CCN(c3ccncc3)CC2)CC1", "O=C(Nc1ccccn1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "Cc1cc(C)c2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)sc2n1", "O=C(C[NH+]1CCCC1)N[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1", "O=C(Nc1nnnn1C1CCCC1)c1ccc(Cl)c(Cl)c1", "CC(=O)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(F)cc1Cl)N1CC[NH+](CC2CC[NH2+]CC2)CC1", "O=C(Nc1nc2ccccc2s1)c1nnc(C2CCCCC2)s1", "O=C(N1CCN(c2ccc(Cl)cc2)CC1)N1CC2(CCCCC2)CCO1", "Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1Cl", "O=C(N[C@@H]1CCC[C@@H](c2nc[nH]n2)C1)c1n[nH]c2c1CCCC2", "CC(C)C(=O)N1CCC(NC(=O)c2cnc(Cl)s2)CC1", "Cc1nc(C(=O)Nc2nsc(-c3ccc(Cl)cc3)n2)cs1", "Cc1csc(NC(=O)c2cnn(-c3ccc(Cl)cn3)n2)n1", "CC(C)(C)c1cc(Cl)c(NC(=O)N2CCSCC2)cc1Cl", "O=C(Nc1cccnc1)C1CCN(c2cnc(Cl)nc2Cl)CC1", "CN(CC(=O)Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cn1", "O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)nc1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ncncc2Cl)CC1", "CSc1nnc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)n1C", "Cc1nn2ccccc2c1[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2Cl)C1", "CC(C)[NH+]1CCN(C(=O)[C@@H]2CCCN(c3ncccn3)C2)CC1", "CC1(C)CC(C(=O)NC2CCN(c3ncccn3)CC2)C1", "CC[NH+]1CCN(C(=O)c2ccn(-c3ccc(Cl)cc3Cl)n2)CC1", "Cc1nc(C)c(NC(=O)c2ccc(-c3nn[n-]n3)cn2)s1", "CC(=O)NC1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2Cl)CC1", "C[NH+]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(Cl)cn2)CC1", "CCc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "O=C(Cc1ccc(Cl)cc1)NCc1nnc2n1CCCC2", "Cc1nnc(N2CCC(CC3CC3)CC2)n1C1CCSCC1", "O=C(Cc1noc2ccccc12)NCc1ccc(Cl)nn1", "O=C(NC1CN(c2ccc(Cl)cn2)C1)c1ccc(Cl)cn1", "Cc1nc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc(C)c1C", "O=C(NCc1ccc(Cl)cc1)c1nc2ccc(Cl)cc2s1", "Cc1ncccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "CC(C)C(C)n1ncc(C(=O)Nc2n[nH]c3c2CCC3)n1", "Cc1nc(C[C@H](O)CNC(=O)c2ncc(Cl)cc2Cl)no1", "O=C(Cc1nnc(-c2ccc(Cl)cc2)o1)Nc1nnns1", "O=C(Cc1cccnc1)NC[C@H](O)Cc1ccc(Br)cc1", "O=C([O-])c1ccc(C(=O)N2CCC([NH+]3CCCC3)CC2)cc1", "O=C(Nc1ccc(N2CCCC2)cn1)c1nc2cccnc2s1", "O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCN(c2cccc(Cl)c2)CC1", "CC(C)c1ccc(C(=O)N2CCN(c3cccnn3)CC2)cn1", "Cc1nc(C(=O)N2C[C@@H]3CC[C@@H](C2)[NH+]3C2CC[NH+](C)CC2)c(C)s1", "O=C(Nc1nc2c(s1)CCCCC2)c1ccc(Cl)cc1", "O=C(c1nc(S)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Cc1nnc(-c2nnc(NC(=O)c3ccc(Cl)cn3)s2)s1", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)cn1", "Cn1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)nn1", "O=C(c1ccc(-c2ccc(Cl)cc2)nc1)N1CCCC2(CC[NH2+]CC2)C1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)cc1Cl", "O=C([O-])[C@@H]1CCCN(C(=O)CNc2ccc(Cl)cn2)C1", "Cc1nnc(SCc2ncccc2Cl)n1-c1ccc(Cl)cc1", "O=CN1CCN(c2ccc(Cl)cc2)CC1", "O=C([C@H]1CCCC1C1CC[NH2+]CC1)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(Cc1ccc(Br)cc1Cl)NCCc1ccc(Cl)cc1", "O=C(Cc1ccc(Cl)cc1)NCc1nnc2n1CCCC2", "CC(=O)N1CCC(NC(=O)c2ccc(Cl)c(Cl)c2)CC1", "CC1(C)CC[C@@H](C(=O)NCc2ccc(Cl)c(Cl)c2)C1", "O=C(c1cccc(Cl)c1)N1CCNCC1", "Cc1nnc(CC(=O)Nc2nnc(-c3ccccc3)s2)s1", "O=C(c1ccc(Cl)cc1)N1CCC(F)(F)[C@@H](c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(-c2ncccc2Cl)cc1)c1ccc(Cl)cn1", "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "C[C@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(Cl)cc1", "Cc1cc(NC(=O)c2nnc(-c3ccc(Cl)cn3)s2)no1", "COc1ccc(C(=O)N2CCC[C@H](c3ccc(Cl)cn3)C2)cn1", "C[C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2nccnc2Cl)CC1", "O=C(N[C@@H]1CCCN(c2nccnc2Cl)C1)c1ccc(Cl)cc1", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "O=C(c1ccc2c(c1)CCCCC2)N1CCN(c2ccc(Cl)cc2)CC1", "CN1CC[NH+](C[C@H]2CCCN(C(=O)c3ccccc3Cl)C2)CC1", "C[C@@H]1CN(c2ccc(C(=O)NCC(F)(F)F)cc2)CCO1", "Clc1ccc(C2(C[NH+]3CCC[C@@H]3c3nn[n-]n3)CCC2)cc1", "Cc1nnc(NCC2CCCCC2)n1-c1ncc(Cl)cc1Cl", "Clc1ccc(C[NH+]2CCCCC2)nc1", "CC(=O)c1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)cc1", "CCc1nnc([C@@H]2CCCN(C(=O)c3ccc(C)cc3Cl)C2)s1", "Cc1nccnc1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1", "COc1cccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)n1", "O=C(c1ccc(C2CCC2)nn1)N1CCCCC1", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)nc(C)c1C", "O=C([O-])c1cccc(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)n1", "O=C(Nc1nn(C2CCCCC2)c2c1CC[NH2+]C2)C1CCCC1", "COc1ccccc1C(=O)N1CCN(c2cnc(Cl)cn2)CC1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cn1", "CC(C)[C@H](C)C(=O)N1CC[NH2+]CC1", "O=C(c1cc(Cl)nc(Cl)n1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(N[C@@H]1CC[NH2+]C1)c1cnn(-c2ccc(Cl)c(Cl)c2)n1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "O=C(NCC(=O)N1CCCCC1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)cc1", "C[C@H]1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1ccc(C#N)cn1", "Cc1ncc(C(=O)N[C@@H]2CCCN2c2ncc(Cl)cn2)s1", "O=C(NCc1ccc(Cl)cn1)c1nc2c(s1)CCCCC2", "CN(C)c1ccc(C(=O)N2CCN(c3ccccn3)CC2)cn1", "Cc1nc(-c2ccc(NC(=O)c3cnc(C)s3)nc2)n[nH]1", "O=C(c1ccc(C(F)(F)F)nc1)N1CCC[C@H](c2nn[n-]n2)C1", "O=CN1CCN(c2ncc(Cl)cn2)CC1", "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "Cc1nnc(NC(=O)c2nnnn2-c2ccc(Cl)cn2)s1", "Cc1cc(C(=O)Nc2ncn(-c3ccc(Cl)cc3)n2)sn1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1"], "t_gen": 56.02, "t_surrogate": 0.0, "t_oracle": 56.02, "t_ddpp": 4.762, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3750, "cumulative_ddpp_steps": 7500, "wall_sec": 7017.767, "elapsed_sec": 60.782}
{"epoch": 150, "f_star": 0.9744882583618164, "n_oracle_calls": 18724, "epoch_fa_scores": [-0.6469025611877441, -0.6947033405303955, -0.28884807229042053, -0.6556019186973572, -0.985663890838623, -0.7315343022346497, -0.4757247567176819, -0.6990854740142822, -1.1245200634002686, -0.664099395275116, -0.19588078558444977, -1.028159499168396, -1.6211100816726685, -0.4353148937225342, -1.1466851234436035, -0.8687030076980591, -0.9509328603744507, -0.645398736000061, -1.1280704736709595, -0.8203595280647278, -1.0011565685272217, -0.5805076360702515, -0.8719439506530762, -0.27752646803855896, -0.16875475645065308, -0.9113972783088684, -0.8993400931358337, -0.8621184825897217, -0.6373047232627869, -0.5607374906539917, -0.6856845617294312, -0.8632140159606934, -0.6572219729423523, -0.5019345283508301, -0.5925979614257812, -0.47006306052207947, -0.5918232798576355, -0.39943161606788635, -0.6904525756835938, -1.5273507833480835, -0.8264989852905273, -1.041988730430603, -0.7235105037689209, -1.8649040460586548, -0.5177966356277466, -0.5178028345108032, -0.5275015830993652, -0.5867050290107727, -0.612201988697052, -0.8088585138320923, -1.0504125356674194, -0.5739720463752747, -0.6165952086448669, -0.72370445728302, -0.6759673953056335, -0.5788940787315369, -1.1237602233886719, -0.5389780402183533, -1.6390202045440674, -0.48618677258491516, -0.7887973189353943, -0.28753188252449036, -0.9678420424461365, -0.493132621049881, -0.6967008709907532, -0.6803715229034424, -0.7706432938575745, -0.7028132677078247, -0.8472444415092468, -1.670389175415039, -0.4676420986652374, -1.2674921751022339, -0.21791748702526093, -0.5892722606658936, -0.9844130873680115, -0.9407283663749695, -0.37934648990631104, -0.5345162749290466, -0.4544847309589386, -0.7274001240730286, -0.5643664002418518, -0.3897338807582855, -1.009381890296936, -1.2469340562820435, -0.7541843056678772, -0.7242510914802551, -0.6553065180778503, -0.5809353590011597, -0.861034095287323, -0.7856419682502747, -0.23057229816913605, -0.6090739965438843, -0.7379470467567444, -0.7056277394294739, -0.6090421676635742, -0.17119380831718445, -0.31898754835128784, -0.7427476048469543, -0.8929315209388733, -0.623744547367096, -0.6177564263343811, -0.7773222327232361, -0.4906335175037384, -0.5669293403625488, -0.9219066500663757, -0.45324087142944336, -0.9944667816162109, -0.6186439990997314, -0.5873616337776184, -0.9129849076271057, -0.5900821089744568, -0.8608905673027039, -0.6176596879959106, -0.5958560109138489, -0.9761861562728882, -0.5125989317893982, -0.8064656257629395, -0.4064573645591736, -0.7695027589797974, -0.5719742774963379, -0.7568337917327881, -0.8964700102806091, -0.9406511187553406, -0.6258521676063538], "epoch_fa_smiles": ["Cc1nc(CC(C)C)c(C(=O)NC(C)(C)C)nc1C", "O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccn2)nn1", "CC(C)(C)c1cncc(C(=O)Nc2nc(Cl)cnc2Cl)n1", "O=C(c1ncc(Cl)cc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "C[C@H](C(=O)Nc1ccc(-c2ccccc2)nn1)c1ccncn1", "O=C(c1cc(Cl)ncc1Cl)N1CCC(Oc2ccccn2)CC1", "O=C(Nc1ccc(C2CC[NH2+]CC2)cc1)c1ncc(Cl)nc1Cl", "CC(C)(C)OC(=O)N1CCC[C@H](c2ncc(Cl)nc2Cl)C1", "O=C(Cc1ccccn1)N1CC[NH+](Cc2ncccc2Cl)CC1", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "O=C(NCc1ccc(Cl)cc1Cl)c1nc2ccccc2nc1Cl", "CC(C)c1noc(-c2ccc(C[NH+]3CCC[C@@H]([NH3+])C3)cc2)n1", "Cc1ccc(NC(=O)NCC2CC[NH2+]CC2)nc1", "CC(C)(C)c1cnc(C(=O)Nc2ncc(Cl)cc2Cl)nc1", "O=C(CCl)N1CC[NH+](Cc2ccc(-c3ncccn3)cc2)CC1", "C[NH+]1CCN(CCNc2nnnn2-c2ccc(Cl)cc2)CC1", "O=C(Cc1ccncc1Cl)N1CC[NH+](Cc2cccnn2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2nccnn2)CC1", "O=C(Cc1cccnn1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "Cc1nc(NCc2ccc(Cl)cc2)nc(-c2ccccc2)n1", "C[C@H](C(=O)N1CCC[C@H](Cc2ccc(Cl)cc2)C1)[NH+](C)C", "CC(C)(C)c1nnc(NC(=O)c2nc3ccccc3s2)s1", "Cc1scnc1C[NH+](C)C1CCN(C(=O)C(C)(C)C)CC1", "Cc1nsc(CNC(=O)c2cc(Cl)c(Cl)c(Cl)c2)n1", "CC1CCN(c2nnc(-c3ccc(Cl)s3)n2-c2ccc(Cl)cc2)CC1", "C[C@@H]1C[C@H]([NH2+]Cc2ccc(Cl)cc2)CCN1c1ncccn1", "C[C@H]1CN(c2ccc(Cl)cc2)CC[C@@H]1NC(=O)c1ccncc1", "O=C(CCSc1ccc(Cl)cc1)N1CCC[C@H](c2nn[n-]n2)C1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ncccc2Cl)CC1", "Cc1nc(C)c(C[NH+]2CCN(C(=O)[C@@H]3CCCC[C@@H]3C)CC2)s1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nn1", "O=C(Nc1ccc(Cl)cn1)c1ccc(N2CCOCC2)cc1Cl", "Nc1nnc(-c2ccc(Cl)cc2)cc1C(=O)NC1CC[NH2+]CC1", "O=C(Nc1nc2cccnc2s1)c1ccc(-c2nn[n-]n2)nc1", "CC(C)CC(=O)N1CCC(Nc2ncc(Cl)nc2Cl)CC1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nn1", "CC(C)(C)OC(=O)N1CCN(c2ncc(Cl)nc2Cl)CC1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)nn2)CC1", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)nc2)CC1", "CC(=O)NC1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1", "C[C@H]1CN(C(=O)c2ccc(Cl)cn2)CC[NH+]1CCC1CC1", "c1ccc(-c2ccc(C[NH+]3CCSC[C@@H]3c3nn[n-]n3)cc2)cc1", "Cc1cc(NC(=O)c2ccc(Cl)cc2)nc(C(C)(C)C)n1", "c1ccc(-c2nn[n-]n2)cc1", "CC(C)(C)n1nnnc1NC(=O)c1ccc2ncsc2n1", "CC(C)(C)[NH+]1CCC(NC(=O)c2ncc(Cl)cc2Cl)CC1", "CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nnc2Cl)CC1", "CC(C)(C)[NH+]1CCN(C(=O)Nc2ncc(Cl)cc2Cl)CC1", "CC1C(NCc2cc(Cl)ccc2Cl)CCN1C(C)(C)C", "Clc1ccc(CNc2ncc(N3CCOCC3)cn2)cc1Cl", "CC(C)(C)c1cncc(C(=O)N[C@@H]2CCCCC2(C)C)n1", "CC(C)(C)c1ccc(NC(=O)c2ncc(Cl)cc2Cl)nc1", "COC(=O)N1CC[C@@H]2CC[NH+](Cc3ccc(Cl)cc3Cl)C[C@@H]2C1", "Cc1nn(C)cc1C(=O)NC1CC[NH+]([C@@H]2CCCC[C@H]2C)CC1", "O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl", "Cc1nc(COc2ccc(Cl)cc2Cl)n(C2CC[NH2+]CC2)n1", "Cn1nnnc1CNC(=O)Nc1ccc(Cl)nc1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nn1", "CC(C)(C)OC(=O)N[C@@H]1CCC2(CC[NH+]([O-])CC2)C1", "O=C(Nc1ccc(Cl)nn1)[C@@H]1CCCN(c2ncccc2Cl)C1", "O=C(Nc1ncc(Cl)cc1Cl)N[C@H]1CCCC12CC[NH2+]C2", "O=C(Nc1ccc(Cl)cc1Cl)c1cn(-c2ncccc2Cl)nn1", "c1cnc(N2CC[NH+](Cc3nc(C4CCCCC4)no3)CC2)nc1", "O=C(Nc1ncccn1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "C[C@@H]1CN(c2ncccn2)CCN1C(=O)Nc1ccc(Cl)cn1", "CC1(C)C[NH2+]CC[C@H]1NC(=O)c1ccc(C(F)(F)F)nn1", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "CC(C)C(=O)N1CCC(NC(=O)c2cc(Cl)ns2)CC1", "C[C@H](C(=O)NCc1ccc(Cl)cc1Cl)[NH+]1CCN(C)CC1", "SCc1ccc(Cl)cc1Cl", "Cc1nn(C)c(C)c1C(=O)N1CC[C@@H]([NH+]2CCOCC2)C(C)(C)C1", "CCOc1ccc(NC(=O)[C@H]2CCC[NH2+][C@@H]2C)cc1C", "Clc1ccc(CNc2ncc(-c3nn[n-]n3)cc2Cl)cc1Cl", "O=C(Nc1nnc(-c2ccccn2)s1)c1nc2ccccc2s1", "C[C@H]1CN(Cc2ncccn2)CC[NH+]1Cc1ccc(Cl)cn1", "O=C(Cc1ccccn1)N1CC[NH+](Cc2cnc(Cl)cn2)CC1", "CC(C)(C)[NH+]1CCC(C(=O)Nc2ncc(Cl)nc2Cl)CC1", "CC(C)(C)c1nsc(NC(=O)c2nc3ccccc3s2)n1", "CC(C)(C)[C@@H]1CCC[C@H](C(=O)Nc2ncc(Cl)cc2Cl)C1", "CC(C)(C)n1ncc(C(=O)Nc2ccc3c(n2)CCC3)n1", "CC(C)(C)c1nnc(C(=O)Nc2nc3ccccc3s2)s1", "CC(C)(C)c1nccnc1NC(=O)c1ncc(Cl)cc1Cl", "CC(C)(C)OC(=O)N1[CH-]CN(c2ccc(Cl)cc2Cl)CC1", "O=C(NCC1CC=CC1)c1cnc2c(c1)CC(O)=N2", "O=C(NC1CCCC1)c1nc(-c2ccc(Cl)c(Cl)c2)no1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1ncccn1", "C[C@H]1CCN(c2nnc(-c3ccc(CN)cc3)n2C2CC2)C1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(-c2cnccn2)cc1", "CC1(C)CC(C)(CNC(=O)c2ncc(Cl)cc2Cl)C1", "C[C@@H]1CCC[C@@H](c2nc(Cl)ncc2Cl)C1", "CC(C)SCc1ncc(Cl)nc1-c1ccc(Cl)c(Cl)c1", "O=C(C1CCCCC1)N1CC[NH+](Cc2ncc(Cl)cc2Cl)CC1", "CC[C@H](CNC(=O)c1ccc(Cl)cc1)n1nc(C)c(C)n1", "COc1ccc(C(=O)c2ccc(C(F)(F)F)c(Cl)n2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Cc1nc(C(C)C)ncc1C(=O)Nc1ncc(Cl)cc1Cl", "O=C(NCc1nc2ccccc2s1)c1cc(Cl)nc(Cl)n1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1", "O=C(NCc1ncc(Cl)cc1Cl)N1CC[C@]2(CCOC2)C1", "Cc1nc(C2CC2)c2cc(C(=O)NC3CCC3)ccc2n1", "Cc1nc(Cl)nc(NCc2ccc(C(F)(F)F)cc2)n1", "Cc1nsc(NCC[NH+]2CCN(c3ccc(Cl)cc3)CC2)n1", "O=C(NCc1ncc(Cl)cc1Cl)N1CCNc2ccccc2C1", "O=C(Nc1cccnc1-c1ccc(Cl)cc1Cl)c1cccnn1", "C=CCc1cnc(CNC(=O)c2cnns2)c(Cl)c1", "O=C(NCc1ncc(Cl)cc1Cl)c1cc2n(n1)CCCC2", "CC(C)c1ccc(NC(=O)N2CC[C@]3(CCSC3)C2)nn1", "CC(C)n1nnnc1C[NH+]1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "O=C(Cc1ccnnc1)N1CCN(Cc2ncccc2Cl)CC1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ncc(Cl)nc1Cl", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "Cc1csc(C(=O)N2CCC(Nc3nnc(C)s3)CC2)n1", "Cn1nccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(Cc1nccnc1Cl)N1CCC[C@H](Cc2ccccc2)C1", "CC(C)(C)c1cnc(NCc2ccc(Cl)c(Cl)c2)nn1", "C[C@@H](Cc1ccc(Cl)cn1)C(=O)NCc1ncccc1Cl", "Cn1nnnc1-c1cc(Cl)cnc1NCc1ccc(Cl)cc1", "O=C(Nc1ccc(-c2c(Cl)cncc2Cl)cc1)C1CCCCC1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(C(F)(F)F)cc1", "CC(C)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CCS1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "CC(C)(C)OC(=O)N1CC(c2ccc(Cl)c(Cl)c2)C1", "CC(C)(C)[NH+]1CC(NC(=O)c2ccc(Cl)c(Cl)n2)C1"], "t_gen": 38.586, "t_surrogate": 0.0, "t_oracle": 38.586, "t_ddpp": 4.999, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3775, "cumulative_ddpp_steps": 7550, "wall_sec": 7061.353, "elapsed_sec": 43.585}
{"epoch": 151, "f_star": 0.9744882583618164, "n_oracle_calls": 18848, "epoch_fa_scores": [-0.9228647947311401, -1.6159003973007202, -0.3618446886539459, -1.5646945238113403, -1.2408616542816162, -0.5955045223236084, -0.48907700181007385, -0.7180070877075195, -0.5636953115463257, -1.0729261636734009, -1.6682614088058472, -1.0483256578445435, -0.9945052862167358, -1.3064559698104858, -0.8768477439880371, -0.8584213852882385, -0.9991167783737183, -0.8851854801177979, -0.8457783460617065, -0.54267817735672, -1.436790943145752, -1.132326602935791, -0.4366382360458374, -1.0866502523422241, -1.2218447923660278, -0.5627291202545166, -0.8730990886688232, -1.3485599756240845, -0.9415918588638306, -1.5212312936782837, -0.8721175193786621, -2.5206708908081055, -1.2062838077545166, -0.41209253668785095, -0.7605757117271423, -0.9470414519309998, -1.4643704891204834, -1.6076784133911133, -1.1438136100769043, -1.1996524333953857, -1.0114524364471436, -0.986487865447998, -0.9528346061706543, -1.323278546333313, -0.846933126449585, -1.4529792070388794, -1.0040051937103271, -1.294724702835083, -0.7465049028396606, -0.7377249002456665, -1.054758906364441, -1.393430233001709, -0.9906294345855713, -0.47660642862319946, -0.9383751749992371, -1.175561785697937, -0.8826406002044678, -1.231374979019165, -1.0345001220703125, -0.8828186392784119, -1.5399779081344604, -0.3854018449783325, -1.513906717300415, -0.7344001531600952, -0.9157615900039673, -0.8428671956062317, -0.9994457364082336, -1.2619773149490356, -0.6034731864929199, -0.6416009664535522, -0.7134810090065002, -0.6650440692901611, -1.0358330011367798, -0.7050576210021973, -1.8785606622695923, -1.1332166194915771, -0.8609653115272522, -1.3104430437088013, -0.8686891198158264, -0.890958845615387, -1.2072912454605103, -1.1635209321975708, -1.1537495851516724, -1.3333145380020142, -0.6485703587532043, -0.6607121825218201, -1.2138723134994507, -0.7140844464302063, -0.6248340010643005, -1.0901331901550293, -0.8524686694145203, -0.9405849575996399, -1.0451645851135254, -1.1539766788482666, -0.421120822429657, -0.6627694964408875, -0.8057863712310791, -0.7995848059654236, -1.6388156414031982, -1.1513813734054565, -0.4530268907546997, -0.8479952216148376, -1.7538518905639648, -1.249805212020874, -0.9886287450790405, -1.2071130275726318, -0.9825528264045715, -1.0314323902130127, -0.6017176508903503, -0.5758101940155029, -0.4671241044998169, -1.1055296659469604, -0.7932815551757812, -0.7693549990653992, -0.9275160431861877, -0.48788508772850037, -0.9535543918609619, -0.8125737309455872, -0.8982935547828674, -0.7522859573364258, -0.9668163657188416, -1.1183679103851318, -1.1763893365859985, -1.5108486413955688], "epoch_fa_smiles": ["c1ccc(-c2ccc(Cn3nnc(C4CCCCC4)n3)cn2)cc1", "CO[C@@H](C)Cc1ccc(SCc2ccccc2)cc1", "O=C(Nc1ccc(C2CC[NH2+]CC2)nc1)c1ncc(Cl)nc1Cl", "O=C(CCCC[NH+]1CCCCC1)Nc1ccc(C(=O)[O-])nn1", "COc1ccc(CCCCCC(=O)Nc2cnc(C)nn2)cc1", "Clc1cnc(NCc2ccc(C3CCCCC3)cc2)nc1Cl", "Clc1ccc(C[NH2+]CCn2nnc3c(Cl)cccc32)c(Cl)c1", "CC(Cl)c1nnc(-c2ccc(Cl)cc2)n1Cc1ccccc1", "Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1Cl", "O=C(Cc1ccn2nnnc2c1)NCc1ccc(Cl)cc1", "CC1(c2ccc(Cl)cc2)CCN(C=O)CC1", "O=C(C[n+]1nc2ccccc2s1)NCc1ccc(Cl)cc1", "c1cnc(Nc2ccc(-c3nnc(C4CC[NH2+]CC4)o3)cc2)nc1", "O=C(NCC1CC[NH2+]CC1)Nc1ccc(Cl)nn1", "COc1ccccc1N1CC[NH+](Cc2nc3ccccc3s2)CC1", "O=C(NCc1ccc2c(n1)CC[NH2+]C2)c1ccc(Cl)nc1", "O=C(Cc1nccnc1Cl)Nc1cccc(N2CCOCC2)c1", "O=C(Cc1ccc(Cl)nc1)NCc1nc2ccccc2s1", "O=C(c1cnc(Cl)cn1)N1CCC[NH+](CC2CCCCC2)CC1", "CCC(C)(C)c1ncc(NC(=O)c2cncc(Cl)n2)nn1", "CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CCCC", "CCCCC(=O)N[C@@H]1CCC[NH+](Cc2nc3ccccc3s2)C1", "O=C(Nc1ccc2cnc(-c3ccc(Cl)cc3)nc2c1)C(F)(F)F", "[CH2]N(c1[c-]cc(NC(=O)C(C)(C)C)nc1)C(C)(C)C", "O=C(NCc1ccc(C2CC2)nc1)c1cnns1", "O=C(c1ccc2c(c1)CCCC2)N1CCCN(c2ccc(Cl)cn2)CC1", "C[C@@H]1CCCN(C(=O)c2ccc(C[NH+]3CCSC[C@H]3C)nc2)C1", "O=C(c1cccnc1CC1CC1)N1CC[C@]2(CC[NH2+]C2)C1", "C[C@@H]1CO[C@@H](C)C[NH+]1CC(=O)NCc1ccc(Cl)cc1Cl", "O=C(NC1CC[NH+](Cc2cccnc2)CC1)C1=CCOCC1", "COc1ccc(Cn2c(-c3ccncc3)nc3cccnc32)cc1", "C", "CCCCCCCCCC(=O)NCC(=O)Nc1nnc(Cl)s1", "Cc1cnc(NCc2nc(C3CCCCC3)sc2C)c(Cl)c1", "O=C(c1ncccc1Cl)N1CCC[C@H](Cc2ccc(Cl)cc2)C1", "Cc1ccc(C[NH2+][C@@H]2CCC[C@@H](N3CCS[C@@H](C)C3)C2)nn1", "CCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC", "O=C(CCCCc1cccnc1)NC[C@@H](O)Cc1cccnc1", "CN1[CH]CN(c2ccccc2NC(=O)C2CCCCC2)C1=O", "C[C@H]1CCCC[C@H]1NC(=O)Cc1ccc(C2CC[NH2+]CC2)nc1", "Cc1nc(CCCCC(=O)NCc2ccc(Cl)nc2)n[nH]1", "CCCCC(=O)N1CCN(C(=O)Nc2ccc(Cl)nc2)CC1", "CC(C)(C)CNCc1ccc(-c2nc3ccccc3s2)cc1", "CC(C)(C)CCC(=O)NCc1nc(-c2ccccn2)no1", "O=C(Cc1ccc(Cl)cc1)NCc1nnc2n1CCCC2", "C[C@@H]1CCCC[NH+](CCNC(=O)Cc2ccc(Cl)cc2)C1", "CC1CCCN(c2ccc(NCC3CCCCC3)cc2Cl)C1", "Cc1ncnc(Cc2cccc(Cl)c2)n1", "c1cnc(N2CC[NH+](Cc3nsc(N4CCCCC4)n3)CC2)nc1", "CC(C)n1nnc([C@H]2CCC[NH+](Cc3ccc(Cl)cc3)C2)n1", "CCCCC(=O)NCc1ccc(-c2nc3ccccc3[nH]2)nc1", "CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC", "c1cc(-c2ccc(C[NH+]3CCC(c4nn[n-]n4)CC3)cc2)ncn1", "Cc1noc(-c2cccnc2NCc2ncc(Cl)cc2Cl)n1", "O=C(Cc1n[nH]c2ccccc12)NCc1ccc(Cl)cn1", "CC(C)(C(=O)NCCCc1ccc(Cl)cc1)c1nn[n-]n1", "O=C(Cc1nc2ccc(Cl)cc2s1)NCC1CC[NH2+]CC1", "Clc1ccc(C[C@]23C[NH2+]C[C@H]2C[NH+](CC2CCCC2)C3)cc1", "C[NH+]1CCN(c2ncccc2NCc2ccc(Cl)cc2)CC1", "FC(F)(F)c1ccccc1C[NH+]1CCC(c2ncn[nH]2)CC1", "O=C(c1ccc([CH-]C2CC2)cc1)N1CCC2([CH-]SCC2)C1", "Clc1cc(Cl)c(CNc2ccccc2-c2nn[n-]n2)cc1Cl", "O=C(CCCCc1ccncc1)N[C@H]1CCO[C@@H]1C1CCCC1", "O=C(CCCCc1ccc(Cl)cc1)N1CCN(c2ncc(Cl)cn2)CC1", "O=C(Nc1ccc(Cl)nc1)C(=O)Nc1cnc(Cl)nc1", "O=C(Cc1ncccc1Cl)N[C@@H]1C[C@H]1c1ccc(Cl)cc1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "CC1(C)Oc2[c-]c(NC(=O)Cc3ccc(Cl)cc3)ccc2O1", "Cc1cc([NH2+]C[C@H]2CCCCN2c2ncc(Cl)cc2Cl)no1", "O=C(c1ccc(Cl)nc1Cl)N1CCCC[C@H]1Cc1ccccn1", "Clc1ccc(C[NH+]2CCC[C@@H](Nc3ncc(Cl)nn3)C2)cc1", "Cc1nncnc1C(=O)N1CCC[C@@H](Cc2ccc(Cl)cc2)C1", "O=C([O-])c1c[c-]c(N=C(O)N2CCN(CC3CCCCC3)CC2)cc1", "Cn1nnnc1-c1noc(-c2ccc(C[NH+]3CCCCC3)cc2)n1", "CC(C(N)=O)c1ccccc1", "CC(C)C(=O)NC1CC[NH+]([C@H]2CCC[C@@H]2C(=O)[O-])CC1", "CC(C)CCCC(=O)N1CCC[C@H](C(=O)Nc2nnns2)C1", "CCCCC(=O)Nc1ccc(Cc2nc3ccccc3[nH]2)cc1", "O=C(Nc1ccc(C2CCCC2=O)cc1)c1cnc(Cl)nc1", "O=C(Cc1nc(-c2ccc(Cl)cc2)no1)Nc1nn[n-]n1", "C[C@H]1C[NH+](Cc2ccc(C(=O)N3CCCC[C@@H]3C)cc2)CCO1", "C[C@@H]1CN(Cc2ccccc2Cc2ccc(Cl)cc2)CC[NH2+]1", "Cc1nnc(NC(=O)CCCCOc2ccc(Cl)cc2)s1", "CCCCCCCCCCCCCCCCCCCCCC(=O)NC[C@@H]1CCCC[C@H]1I", "O=C(Nc1ccc(Cl)cn1)N1CCN(c2ncccc2Cl)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2nccnc2Cl)CC1", "C[C@H](NC(=O)Cc1ccc2c(c1)C[NH2+]C2)C1CC[NH2+]CC1", "Clc1ccc(-c2cncc(NCC3CCCCC3)n2)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(C2CCCCC2)nc1", "O=C(CC1CC[NH2+]CC1)N[C@@H]1CCCN(c2ccccc2Cl)C1", "Cc1cc(CCNCc2ccc(Cl)c(Cl)c2)cc(C)n1", "CCc1cncc(C(=O)NCc2nnc(C)s2)n1", "CN(C)c1ccc(NC(=O)Cc2ccc(F)c(Cl)c2)cc1", "CN1CCC([CH-]C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "Cc1nn(C)c(C)c1CC(=O)NCc1ccc(Cl)cc1Cl", "Clc1ccc(CCNCc2cc(Cl)c(Cl)c(Cl)c2)cc1", "CN1CCN(c2ccc(C[NH2+]CC(F)(F)F)cc2Cl)C1=O", "CCOc1ccc(C[NH+]2CCc3ccc(Cl)cc3C2)cc1Cl", "c1ccc(C2CC2CNCCN2[CH-]CCCC2)cc1", "CCNC(=O)NCc1cc(Cl)c(C)c(Cl)c1", "Clc1cc(Cl)c(-c2noc(COC3CCCCC3)n2)cc1Cl", "c1cnnc(C2CC[NH+](Cc3noc(-c4ccnnc4)n3)CC2)c1", "CC(C)CCCC(=O)NCCc1cccnc1", "O=C(CCCCc1ccc(Cl)cc1Cl)NCC[NH+]1CCOCC1", "O=C(Cc1ccc(Cl)cc1Cl)NCCc1ccc(Cl)cc1", "O=C(Cc1ccc(Br)cc1)NC1(c2ncccn2)CCC1", "C[C@H]1C[NH+](Cc2cccc(Cl)n2)CCN1CC1CC[NH2+]CC1", "c1cc(-c2nc(C3CC[NH2+]CC3)no2)ccc1C[NH+]1CCSCC1", "Cc1cc(C)nc(-c2ccc(NCc3nnnn3C)cc2)n1", "Clc1ccc(-c2nccnc2NCc2ccc(Cl)nn2)cc1", "Cc1cc(Br)nc(NCc2cccnc2C(F)(F)F)n1", "c1ccc(-c2nnc(Cc3ccncc3)o2)c(-c2cncnc2)c1", "c1cnc(N2CCSCC2)c(CN2CCC[C@H](c3nn[n-]n3)C2)c1", "Clc1ccc(CNc2nccnc2N2CCOCC2)cc1Cl", "c1cnc(N2CC[NH+]([CH-]c3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "C[NH+]1CCN(c2nccnc2CNc2ncc(Cl)nn2)CC1", "C[C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "C[NH+]1CCN(C(=O)c2ccc(Cc3nccnc3Cl)cc2)CC1", "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "O=C(Nc1ccc(-c2ncc(Cl)nn2)cc1)C1CCCCCC1", "CC[C@H](Cc1ccc(Cl)cc1)NC(=O)Cn1nnnc1C", "O=C(Cc1ccc(Cl)nn1)Nc1ccc(C(=O)[O-])cc1", "Cc1nc(-c2ccc(NC(=O)C[NH+]3CCCC3)cc2)n[nH]1", "O=C(Cc1ccc(Cl)cc1)NC[C@@H](O)Cc1cccnc1"], "t_gen": 40.242, "t_surrogate": 0.0, "t_oracle": 40.242, "t_ddpp": 4.444, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3800, "cumulative_ddpp_steps": 7600, "wall_sec": 7106.041, "elapsed_sec": 44.687}
{"epoch": 152, "f_star": 0.9744882583618164, "n_oracle_calls": 18972, "epoch_fa_scores": [-0.6542284488677979, -1.3235830068588257, -0.7331379055976868, -0.8944050073623657, -0.9632776379585266, -0.8359672427177429, -0.8092804551124573, -0.6539427042007446, -0.5632678270339966, -1.3488014936447144, -1.705544352531433, -1.9175313711166382, -0.4539308249950409, -0.8095409870147705, -1.711413860321045, -1.0065503120422363, -0.303384006023407, -0.7587711215019226, -5.0, -0.9223645925521851, -0.6279128193855286, -0.6604858636856079, -0.4492199718952179, -0.787981390953064, -1.579534888267517, -0.7231326103210449, -0.5226868987083435, -0.6045502424240112, -0.9148688912391663, -0.7992084622383118, -0.7470294237136841, -0.9112861752510071, -0.5119467973709106, -0.631939172744751, -0.7591569423675537, -0.9196114540100098, -1.0336626768112183, -0.5674050450325012, -1.1751631498336792, -1.2694605588912964, -1.2579365968704224, -0.7805633544921875, -0.8336838483810425, -0.5283351540565491, -0.773730456829071, -0.6539112329483032, -1.8714873790740967, -0.7553674578666687, -0.5677027106285095, -0.516491711139679, -1.022764801979065, -0.9902260303497314, -0.9761611223220825, -0.7655685544013977, -0.6604481339454651, -1.245873212814331, -1.254482626914978, -0.6053494811058044, -0.8948423266410828, -1.0445024967193604, -0.8862884044647217, -1.0087822675704956, -0.888303816318512, -1.236923098564148, -0.7985900044441223, -1.0624445676803589, -0.6178371906280518, -0.6102785468101501, -0.9311723709106445, -0.8432969450950623, -0.8736175894737244, -0.4816877841949463, -1.0757369995117188, -1.1079435348510742, -0.9051642417907715, -1.2274008989334106, -0.9072006940841675, -0.6845936179161072, -1.1042721271514893, -0.5724174380302429, -1.5631206035614014, -0.5727245211601257, -0.8072110414505005, -0.06884443014860153, -1.4047348499298096, -0.49059048295021057, -0.8201558589935303, -2.5206708908081055, -0.759435772895813, -1.6205326318740845, -0.8065952062606812, -0.8850610256195068, -0.24395371973514557, -1.506187915802002, -1.3742833137512207, -1.670389175415039, -0.8060063123703003, -1.0626065731048584, -0.8342422246932983, -1.0191882848739624, -0.6396800875663757, -0.4913110136985779, -1.8212419748306274, -0.8779276013374329, -0.5777660012245178, -0.6125428080558777, -0.8895449638366699, -0.5926024913787842, -0.9552544951438904, -0.9631239771842957, -1.7567790746688843, -0.6288788914680481, -1.6703513860702515, -0.7798736691474915, -0.9564623832702637, -1.871490478515625, -1.8714872598648071, -0.9828407168388367, -0.762378454208374, -0.8553842306137085, -1.7243585586547852, -1.28610098361969, -1.7220736742019653, -0.36845895648002625], "epoch_fa_smiles": ["O=C(c1ccc(Cl)nn1)N1CC[NH+](Cc2ccccc2Cl)CC1", "CC(C)(C)CCCC(=O)NCc1noc([C@@H]2CCCN2)n1", "O=C(NCCc1nc2n(n1)CCCC2)c1ccc(Cl)cn1", "CC1(C)CN(C(=O)C[NH+]2CCN(c3ccc(Cl)cc3)CC2)CC[NH2+]1", "CC(C)(C)c1ccc([CH-]N2CCC(c3nn[nH]n3)CC2)cc1", "O=C(NCc1cncc(Cl)c1)c1ccc2c(n1)CC[NH2+]C2", "Cc1nnc(-c2cccc(NC(=O)c3ccc(Cl)s3)n2)o1", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCC[NH+](C2CC[NH2+]CC2)C1", "O=C(NC1CC[NH2+]CC1)c1ccc(-c2ccc(Cl)cc2Cl)nn1", "Cc1noc(C(=O)N2CC[C@@]([NH3+])(Cc3ccccc3)C2)n1", "CNc1ccc(Cl)cc1Cl", "SCc1ccc(Cl)cc1", "C[NH+]1CCN(C(=O)c2ccc3nc(-c4ccc(Cl)cc4)ncc3c2)CC1", "Clc1ccc(NCc2ccc(N3CCOCC3)c(Cl)c2)nn1", "Clc1ccc(COc2ccccn2)cc1", "c1ccc(N2CC[NH+](Cc3nonc3C3CC[NH2+]CC3)CC2)nc1", "Cc1ccc(C(=O)N2CC[C@@H]3CN(c4ccc(Cl)cc4)CC[C@H]3C2)nn1", "O=C(NC1CCN(c2nc3cccnc3s2)CC1)C1CCCC1", "O=C(Nc1ccc(C2CC[NH2+]CC2)nc1Cl)[C@@H]1C[C@H]2CC[C@H]1C2", "C[NH+]1CCC(C(=O)N2CCC(Oc3ncncc3Cl)CC2)CC1", "Clc1ccc(Cc2ncn(Cc3ccc(Cl)cc3Cl)n2)cc1", "O=C(c1nccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "FC(F)(F)c1nccnc1CNc1ncc(Cl)cc1Cl", "Cc1nnc(C(=O)N2CC[C@@H](Cc3ccc(Cl)cc3)C2)s1", "CC(=O)N1CC[C@H](Cc2ccc(Cl)cc2)C1", "O=C(c1ccc(Cl)cn1)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "Cc1cnc(CN2CCN(c3ccc(Cl)cc3)CCC2=O)nc1C", "Clc1ccc(-c2nc(C[NH2+]c3ccc(Cl)cc3Cl)no2)cc1", "c1cnc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "Cc1nc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)n(C)n1", "O=C(c1cn[nH]n1)N1CC[NH+](Cc2nc3ccccc3s2)CC1", "COc1ccc(C[NH+]2[C@@H](C3CC[NH2+]CC3)C[C@@H]3CCCC[C@@H]32)cn1", "O=C(NCc1ccc(Cl)c(Cl)c1)N1CCn2nnnc2C1", "CC(C)[S+]([O-])CC(=O)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ncccc3Cl)CC2)nn1", "c1cnc(N2CC[NH+]([CH-]c3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "c1cnc(N2CC3CCN(Cc4ccc5c(c4)CCC5)CC3C2)nn1", "O=[N+]([O-])c1ccc(CSc2nc(C3CCCC3)no2)cc1", "CNCc1nc(Cl)ncc1Cl", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "CC(C)C1CC[NH+](Cc2noc(-c3ccc(Cl)cc3)n2)CC1", "CC(C)c1ccc(-c2nnc(Cc3ccc(Cl)cc3)o2)cn1", "Cc1noc(C[NH+]2CCC[C@@H](Nc3ncc(Cl)nc3C)C2)n1", "C[C@@H]1C[C@@H](Cc2nn[n-]n2)N(C(=O)c2ccc(Cl)cn2)C1", "CC(C)N1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)ns2)CC1", "Clc1cccc(Cl)c1", "Clc1ccc(N2CCC[C@H]([NH2+]Cc3ccc(Cl)nn3)C2)cc1", "O=C(c1ncc(Cl)cc1Cl)N1CC[NH+](Cc2ccncn2)CC1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](Cc2ncccc2Cl)CC1", "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)nc1", "C[C@H]1C[NH+](Cc2ccc(C(=O)N3CCCC[C@@H]3C)cc2)CCS1", "c1ccc(-n2nnnc2N2CC[NH+](Cc3ncccn3)CC2)cc1", "NS(=O)(=O)c1cc(COc2ccc(Cl)c(Cl)c2)ccc1Cl", "O=C(c1ccc(Cl)nc1)N1CC[NH+](Cc2ncccc2Cl)CC1", "C[NH+]1CCN(C[C@@H]2CCC[NH+](Cc3ccc(Cl)cc3)C2)CC1", "CC1CN(c2ccc(NCc3ccccc3)nn2)CC(C)O1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)nc1", "c1cnc(N2CC[NH+](Cc3ccc(-n4cncn4)nc3)CC2)nc1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "O=C(Nc1cnc(C(=O)N2CCSCC2)cn1)C1=CCCCC1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nn3)CC2)cc1", "CCn1nnc(C(=O)NCc2ccc(Cl)cc2)n1", "C[C@@H]1CCC[C@]2(CCC[NH+](Cc3nc(-c4cccc(Cl)c4)no3)C2)C1", "O=C(c1ccccn1)N1CC[C@@H]2C[C@H]1C[NH+]2C[C@H]1CCCCO1", "Cc1nc(CN2CC[NH+](Cc3ncc(Cl)cc3Cl)CC2)no1", "Cc1ccnc(CNC(=O)c2n[nH]c3ccc(Cl)cc23)n1", "Fc1ccc(C[NH+]2CCC[C@@H](Cc3ccc(Cl)cc3)C2)nn1", "O=C(c1ccc(Cl)cc1Cl)N1CCC[C@@H](C[NH+]2CCOCC2)C1", "O=C(c1nc2ccccc2s1)N1CC[NH+](Cc2ncn[nH]2)CC1", "Cc1nccnc1CN(C)C(=O)c1cc(C)c2ccccc2n1", "CSc1cccc(C(=O)NCc2nc(C)ns2)c1", "COc1cc(I)ccc1C[NH2+]Cc1ncccc1Cl", "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccccn2)[C@@H](C)C1", "CC(C)(C)NC1CC(=O)N(Cc2ccc(Cl)cc2)C1", "O=C(Cc1nc2ncccc2s1)NCc1ccc(Cl)cc1", "Cc1nnc(C[NH+]2CCN(C(=O)c3cc(Cl)no3)CC2)s1", "C[C@@H]1C[NH+](Cc2nc(CC3CCCC3)no2)[C@H]2CCC[C@H]2O1", "O=C(c1cccc(Cl)n1)N1CC[NH+](Cc2ccc(Cl)nn2)CC1", "Clc1ccc(CNc2ccc(Cl)cn2)cc1", "Clc1ccc(N2CC[NH+](Cc3nnc(C4CC4)s3)CC2)nc1", "O=C(c1ccc(Cl)nn1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1cc2c(nc1Cl)CCCC2)N1CCC(c2ccc(Cl)cc2)CC1", "O=C(NCc1ccc(Cl)cc1)N1CCC[C@]2(CC[NH2+]C2)C1", "O=C(c1nnc(C2CCCC2)s1)N1CCC(c2nn[n-]n2)CC1", "CC1CCn2c(nnc2C(=O)NCc2cccc(Cl)c2)C1", "C", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)nc3)CC2)nc1", "CNc1cnc(Cl)cc1Cl", "c1cnc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cn3)CC2)cn1", "c1cncc(C[C@H]2CCCN(c3ccc(-c4nn[n-]n4)cn3)C2)c1", "Cc1nsc(CNc2ccc(-c3nnc(C)nc3C)cn2)n1", "O=C(NC[C@H]1CC[NH2+]C1)c1ncccc1Cl", "Cc1sc(C)c(CS)c1C", "SCc1ccc(Cl)cc1Cl", "O=C(CCc1ccc(Cl)cn1)NCc1ccc(Cl)cc1Cl", "c1ccc(-c2noc(C[NH+]3CCN(C4CCSCC4)CC3)n2)cc1", "CC(C)[C@@H]1CCC[NH+](Cc2nnc(-c3ccc(Cl)cc3)o2)C1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nc3)CC2)nc1", "O=C(NCc1ccc(Cl)cc1)c1nc2ncc(Cl)cn2n1", "FC(F)(F)Cn1nnnc1SCc1ccc(Cl)c(Cl)c1", "CN(C)c1ccc(Cl)cc1", "Clc1ccc(-c2nc(C[NH+]3CCN(C4CC4)CC3)no2)cc1", "Cc1[nH]cc(C(=O)N2CC[NH+](Cc3ncccc3Cl)CC2)c1C", "Nn1c(NCc2ccc(Cl)cn2)nnc1-c1ccc(Cl)cc1", "Clc1ccc(N2CCC[C@@H]([NH2+]Cc3ccc(Cl)cn3)C2)cc1", "Cn1c(CN2CCC[C@@H](CC#N)C2)nnc1-c1ccc(Cl)cc1", "CC(C)[C@@H](C(=O)NCc1ccc(Cl)nc1)[NH+]1CCSCC1", "Clc1ccc(C[NH+]2CCC(Nc3ccc(Cl)cn3)CC2)cc1", "[NH3+]Cc1nc(-c2ccccn2)no1", "Clc1ncccc1Cc1nnc2n1C[NH+](Cc1ccccc1)CC2", "SCc1ccc(Cl)cc1Cl", "Cc1nc(C[NH2+][C@H]2CC[C@H](c3ccc(Cl)cc3)[C@H](C)C2)no1", "O=C(NCc1ccc(Cl)cn1)N1CCC[C@@H]2CCC[NH+]1C2", "Clc1cccc(Cl)c1", "Clc1cccc(Cl)c1", "Clc1ccc(C[NH+]2CCN(Cc3cccc(Cl)n3)CC2)nc1", "Clc1ccc(-c2cncc(CNc3ccc(Cl)cn3)n2)cc1", "O=C(Cc1cnc(Cl)cn1)NCc1n[nH]c2ccccc12", "C[NH+]1CCN(c2ncncn2)CC1", "CNc1ncc(-c2ccccn2)cc1Cl", "CSc1ccc(Cl)cc1Cl", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)s2)cc1"], "t_gen": 48.299, "t_surrogate": 0.0, "t_oracle": 48.299, "t_ddpp": 4.643, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3825, "cumulative_ddpp_steps": 7650, "wall_sec": 7158.984, "elapsed_sec": 52.943}
{"epoch": 153, "f_star": 0.9744882583618164, "n_oracle_calls": 19096, "epoch_fa_scores": [-0.5987403392791748, -0.7340331673622131, -0.20196270942687988, -0.7171844840049744, -1.018656611442566, -0.5972945690155029, -0.44376450777053833, -1.165743112564087, -0.6379191875457764, -0.07710038125514984, -0.7678481340408325, -1.2027782201766968, -0.5840063095092773, -0.437765896320343, -0.8921570181846619, -0.49107956886291504, -0.642067015171051, -1.0420358180999756, -0.9296663403511047, -1.5522159337997437, -0.6935546398162842, -0.28812095522880554, -1.0815255641937256, -0.5774013996124268, -0.7197551727294922, -0.4754120707511902, -1.0901111364364624, -0.9037625193595886, -1.52003812789917, -0.7815958261489868, -0.9567639827728271, -0.650370180606842, -0.5910534858703613, -1.0079030990600586, -0.7907085418701172, -0.47718381881713867, -0.6497243046760559, -1.1572492122650146, -1.1860055923461914, -0.4834984540939331, -0.8757857084274292, -0.8058122992515564, -0.8147734999656677, -0.5797744393348694, -1.042568564414978, -0.7724191546440125, -1.3787930011749268, -0.6424225568771362, -0.5791237950325012, -0.9523606300354004, -1.2355796098709106, -0.5766105055809021, -0.6657395362854004, -1.004537582397461, -0.6211482286453247, -0.72491854429245, -0.3725743293762207, -0.6070659160614014, -1.7733463048934937, -0.4298277795314789, -0.7821409106254578, -0.5180410146713257, -0.8359942436218262, -0.2204262614250183, -1.1627299785614014, -1.07393217086792, -0.8685739636421204, -1.0457929372787476, -0.6386095285415649, -0.6158892512321472, -0.6551735997200012, -0.9515588879585266, -0.965417742729187, -0.605497419834137, -1.951947808265686, -0.6878018379211426, -0.7632176876068115, -0.5711596012115479, -0.5599719285964966, -0.5263859033584595, -1.9175355434417725, -0.5111716985702515, -0.638085126876831, -0.8734917640686035, -0.773343563079834, -1.3817932605743408, -0.4739404320716858, -0.47883808612823486, -0.8090686202049255, -0.5082141757011414, -0.19028209149837494, -0.8708126544952393, -0.7437164187431335, -0.5504358410835266, -0.9149270057678223, -0.7180703282356262, -0.8184508085250854, -0.8382607698440552, -0.45605993270874023, -0.7660939693450928, -0.4554571211338043, -0.6376998424530029, -1.6759873628616333, -0.5930137634277344, -1.1007641553878784, -0.9542412161827087, -0.870755136013031, -1.4309197664260864, -0.4318317174911499, -0.37485021352767944, -1.1370755434036255, -1.1557313203811646, -0.5090126991271973, -0.5158634185791016, -0.7713845372200012, -0.467283695936203, -0.6989365816116333, -0.5454054474830627, -1.1519039869308472, -1.7072328329086304, -1.5112107992172241, -0.29841551184654236, -1.0691523551940918, -0.6149681806564331], "epoch_fa_smiles": ["Cc1cnc(NC(=O)N2CCC[C@H](C(C)(C)C)C2)c(Cl)n1", "Cc1cn(-c2ccc(Cl)cc2NC(=O)c2nn[n-]n2)nn1", "C[C@H](NC(=O)c1ncc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1", "CC[NH+]1CCC(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)CC1", "CC(C)(C)n1nnnc1C(=O)N[C@@H]1CC12CCCC2", "Cc1nnc(NCc2ccccc2Cl)n1-c1ccc(Cl)cc1", "CN(C(=O)c1ccc(Cl)c(Cl)c1)c1nnc(C(N)=O)s1", "COc1ccc(Cl)cc1CC(=O)N[C@H]1CC12CC[NH2+]CC2", "O=C(Nc1nccc(N2CC[NH2+]CC2)n1)c1cc(Cl)ccc1Cl", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)nn2)CC1", "Clc1ccccc1-c1nc2ccc(OCc3ccccn3)cc2[nH]1", "C[NH+]1CC[C@H](CNC(=O)Nc2nccnc2Cl)C1", "CN(C(=O)c1nnn(-c2ccc(Cl)cc2)n1)c1ccccc1Cl", "CN(C(=O)C1CCN(c2ncc(Cl)nn2)CC1)c1ncccn1", "CCOc1ncc(C(=O)N[C@H]2CCC[C@@H](C)C2)c(Cl)n1", "CCn1cnnc1[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2Cl)C1", "COC(=O)c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)no2)nc1", "COc1cc(CNCc2ncccc2Cl)ccc1Cl", "c1cnc(C2CC[NH+](Cc3ccc(-c4nc[nH]n4)cn3)CC2)nc1", "Cn1cc(C(N)=O)c(-c2ccccc2)n1", "CN(CC(C)(C)C)C(=O)c1nnnn1-c1ccc(Cl)cc1", "CN(Cc1c(Cl)cc(Cl)cc1Cl)C(=O)[C@H]1CC[C@H]([NH3+])CC1", "CCc1ccc(C(=O)N2CCC(N(C)CC)CC2)nn1", "CN(Cc1ccc(Cl)cn1)C(=O)c1cnc2c(n1)CCC2", "Cc1nnc(CC(=O)Nc2ccc(C(N)=O)cc2Cl)s1", "O=C(Nc1n[nH]c2c1CCCC2)N1CCC[C@@H](c2nn[n-]n2)C1", "COc1ccc(CNCc2ccc(Cl)cc2Cl)nn1", "COc1ccc(Cl)cc1CCC(=O)Nc1ccc(Cl)nn1", "CC(C)[C@@H](O)C(=O)N[C@H]1CCC[NH+](Cc2ccccc2)C1", "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1cccc(-c2ccc(Cl)cn2)c1", "CCc1nnc(C[NH+]2CCN(c3ccc(Cl)cc3)[C@@H](C)C2)o1", "COc1cc(Cl)ccc1N1CC[NH+](Cc2nnc(C)s2)CC1", "COc1ncc(C(=O)Nc2cccc3c2CC[NH+](C)C3)cc1Cl", "CCc1nnc(SCc2nc(-c3cccs3)no2)s1", "O=C(c1ccc(Cl)nc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "CN(C)c1ccc(C(=O)N2CCC(c3nc[nH]n3)CC2)c(Cl)n1", "O=C(Nc1ccc(F)nn1)c1cccc(-c2ccccc2Cl)n1", "CSc1cc(Cl)c(Cl)cc1Cl", "Cc1nnc(-c2ccc(Cl)cc2Cl)o1", "Cc1nnc(N2CCCC[C@@H](C(=O)Nc3ncccc3Cl)C2)s1", "O=C(Nc1cncc(N2CCCC2)c1)c1nc2ccccc2s1", "CC[NH+]1CCC[C@H](C(=O)N2CCN(c3ccc(Cl)cn3)CC2)C1", "CC1CCN(c2ncc(C(=O)N(C)C3CCCCC3)cn2)CC1", "Cc1csc(N2CCC(N(C)C(=O)c3cccnc3Cl)CC2)n1", "CN(C)c1ccc(CNCc2ncccc2Cl)cn1", "Clc1ccccc1CN1CC[NH+](Cc2nc3ccccc3s2)CC1", "CC[NH+]1CCC[C@@H](C(=O)NCc2cnc(C)s2)C1", "COc1cncc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)n1", "O=C(NC1CCN(c2ncccn2)CC1)c1ncc(Cl)cc1Cl", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)nn2)CC1", "COc1ccc(OC)c(NCc2ncc(Cl)cn2)c1", "COc1ccc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c(Cl)c1", "O=C(NCc1ccc(Cl)nc1)c1cc2ccc(Cl)cc2s1", "O=C(Cc1nc2ccccc2[nH]1)NCc1ccc(Cl)nc1", "NC(=O)c1ccc(NC(=O)c2nc3ccccc3s2)c(Cl)c1", "Cc1nn([C@@H]2CC[NH2+]C2)cc1NC(=O)c1cc2ccccc2s1", "CC(C)Cc1nc(N(C)C(=O)c2ccc(Cl)c(Cl)c2)n[nH]1", "CN(C(=O)c1ccc(Cl)nn1)[C@@H]1CCCC[C@H]1C1CC[NH2+]CC1", "c1cncc(-c2nnsn2)c1", "CN(Cc1nnn(-c2ccc(Cl)cn2)n1)c1ccc(Cl)cn1", "CN(C(=O)c1nc2ccccc2s1)C(=O)[C@@H]1CCC[NH+](C)C1", "CN(C(=O)c1cnc(Cl)c(Cl)c1)[C@@H]1CCC[C@@H]1C(=O)[O-]", "CCc1nsc(NC(=O)Nc2ncc(Cl)cn2)n1", "COc1ncc(Cl)cc1C(=O)Nc1cc(Cl)c(Cl)cc1Cl", "COc1ccc(CO)cc1NCc1cnc(Br)cn1", "COc1ccc(C(=O)NCc2nc(Cl)ns2)nc1", "O=C(Nc1nnc(-c2ccncc2)s1)c1cn2ccccc2[nH+]1", "O=C(c1cnccn1)N1CCC[NH+](Cc2ccc(Cl)cn2)CC1", "Cc1nnc(N(C)Cc2ccccn2)n1-c1ccc(Cl)cn1", "CN(C(=O)C1CCN(c2ncc(Cl)cn2)CC1)c1cnccn1", "CN(C(=O)c1nnc(C2CCCCC2)s1)[C@@H]1[C@@H]2C=C[C@H]1CC2", "CCc1ccc(C(=O)N(C)CC(O)=Nc2ccc(Cl)s2)cc1", "C[NH+]1CCC(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "O=C(Nc1ccccn1)[C@H]1CCCN(c2ncc(Cl)cc2Cl)C1", "COc1cccnc1C", "CCn1cnc(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1", "COc1ccc(-c2cnc(NC(=O)CCC(C)C)c(Cl)n2)cc1", "Cc1cc(NCc2noc(-c3ccccc3Cl)n2)nc(C)n1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cn1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "SCc1ccc(Cl)cc1", "FC(F)(F)c1cnc(NCc2noc3ccccc23)c(Cl)c1", "CN(Cc1nnc2n1CCCC2)C(=O)c1cc2ccccc2[nH]1", "CN(Cc1ccncc1)C(=O)c1ccc2c(n1)CCCC2=O", "Cc1nc(NCc2cncnc2)cc(-c2ccc(Cl)cc2)n1", "O=CNc1cc(Cl)c(Cl)c(Cl)c1", "O=C(NCc1nnc2n1CCCC2)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ncc(Cl)cc1Cl)[C@H]1CCCN(c2ncccn2)C1", "C[NH+]1CCC[C@@H](NC(=O)N2CCN(c3ncccc3Cl)CC2)C1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1ncccn1", "CCSc1nnc(-c2cnc(Cl)nn2)n1-c1ccc(Cl)cc1", "Cn1c(C(=O)NCCCc2cccnc2)nc2ccc(Cl)cc21", "CCc1nnc(CNC(=O)c2nc(C)sc2C)s1", "O=C(COc1ccccc1Cl)Nc1c(Cl)cc(Cl)cc1Cl", "Cc1nnc(NC(=O)N2CC[C@@](C)(c3ccccn3)C2)s1", "O=C(Nc1cccc(Cl)n1)N1CCN(c2ncccc2Cl)CC1", "C[C@@H]1CCCN(C(=O)Nc2cnc(-c3cccnc3)cn2)[C@@H]1C", "CSc1ccc(C(=O)NCc2nc(Cl)ns2)nc1", "O=C(Nc1nc(-c2nncs2)ns1)c1ccc(Cl)c(Cl)c1", "O=C(N[C@H]1CC[C@H](C2CCCC2)CC1)c1nc2ccccc2s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "CC(C)N1CC[NH+](Cc2nnn(-c3ccc(Cl)cc3)n2)CC1", "O=C([O-])[C@@H]1CCCN(C(=O)c2ccccc2)C1", "O=C(Nc1ccc(Cl)cc1)c1nnc(-c2ccc(Cl)s2)s1", "CN(C(=O)c1ccc(Cl)nn1)C1CC[NH2+]CC1", "CC(C)[C@H](O)CN(C)C(=O)c1nnc(C(C)(C)C)s1", "CCOc1ccc(CNc2nc(Cl)nnc2Cl)cc1", "COc1ccc(C2(O)CC[NH+](Cc3ccc(Cl)cc3)C2)cc1", "Clc1cc(Cl)nc(NCc2ccnc(-c3cccnc3)n2)n1", "Cc1nc(CSc2nnnn2C)c(-c2ccccc2)nc1C", "CCc1ccc(NC(=O)Nc2nc(C)ns2)cn1", "C[C@H]1CN(Cc2ccc(Cl)cc2)CC[NH+]1Cc1ccccn1", "Clc1ccc(-n2ncnc2NCc2ccc(Cl)cc2Cl)cc1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1cccc(Cl)n1", "C[C@H](Cc1ccc(-c2nn[n-]n2)cc1)C(=O)Nc1ncnn1C", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(N2CCCCC2)cc1", "O=C(Nc1nnc(-c2ccccn2)s1)c1ccc2[nH]cnc2c1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nn1", "CC[NH+]1CC[C@@H](NC(=O)Nc2ccc(Cl)nn2)C1", "CSc1ccc(Cl)cc1Cl", "COc1cc(Cl)ccc1NC(=O)[C@H]1CCS(=O)(=O)C1", "COc1ccc(Cl)cc1NC(=O)c1c(Cl)cc(Cl)cc1Cl", "CC(C)c1cccc(CNCc2nccnc2Cl)c1", "Clc1nc(NCc2ccccn2)nc(N2CCOCC2)c1Cl"], "t_gen": 39.061, "t_surrogate": 0.0, "t_oracle": 39.061, "t_ddpp": 4.785, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3850, "cumulative_ddpp_steps": 7700, "wall_sec": 7202.831, "elapsed_sec": 43.846}
{"epoch": 0, "f_star": -0.7893377542495728, "n_oracle_calls": 124, "epoch_fa_scores": [-1.5374647378921509, -1.0405833721160889, -1.4156278371810913, -1.0526237487792969, -0.9983862042427063, -1.012809157371521, -1.105262279510498, -1.0288368463516235, -1.0393178462982178, -0.964258074760437, -1.5931036472320557, -1.0397461652755737, -1.196256399154663, -0.974164605140686, -1.0285919904708862, -1.1368615627288818, -0.9512322545051575, -1.191683292388916, -5.0, -1.1522502899169922, -1.5497814416885376, -0.961703896522522, -0.9086576104164124, -1.2390528917312622, -0.9334588646888733, -0.8907803297042847, -1.1560057401657104, -0.9691073298454285, -1.2272720336914062, -0.8294103145599365, -0.928092896938324, -1.0323046445846558, -1.1041715145111084, -1.077091097831726, -1.0974442958831787, -0.8251826167106628, -1.2864997386932373, -1.266445517539978, -1.1596111059188843, -1.0395607948303223, -1.242682695388794, -1.0742542743682861, -1.1894863843917847, -1.4137219190597534, -1.4917974472045898, -1.0794333219528198, -1.4719046354293823, -1.185829997062683, -1.0902148485183716, -1.3049702644348145, -1.182715654373169, -1.2837331295013428, -0.9564471244812012, -0.9877609610557556, -1.5594072341918945, -1.5292463302612305, -1.078521728515625, -1.2476301193237305, -1.3445237874984741, -0.9519953727722168, -1.3643893003463745, -1.275097131729126, -0.9881490468978882, -1.2331900596618652, -1.6391788721084595, -1.5287572145462036, -1.0294479131698608, -1.0654473304748535, -1.4871933460235596, -0.9535738825798035, -1.0347988605499268, -1.2824716567993164, -1.080644965171814, -1.2906559705734253, -1.6535084247589111, -0.9878623485565186, -0.9112553000450134, -1.0606247186660767, -1.339321255683899, -1.2991442680358887, -1.2129030227661133, -0.7893377542495728, -0.8765023946762085, -0.9907992482185364, -1.1929945945739746, -1.3961944580078125, -1.2225885391235352, -1.4678874015808105, -1.094753623008728, -1.082692265510559, -1.219963550567627, -0.9866148233413696, -1.0706158876419067, -1.4297086000442505, -1.4149481058120728, -1.4466816186904907, -1.0970985889434814, -1.4149008989334106, -1.320263147354126, -1.0508991479873657, -1.5241410732269287, -0.8150054812431335, -1.1713358163833618, -1.1779849529266357, -1.1808279752731323, -1.22008216381073, -1.1474058628082275, -1.3060108423233032, -0.9689092636108398, -1.4825843572616577, -1.1697171926498413, -1.218570351600647, -0.950358510017395, -1.0508514642715454, -1.2193794250488281, -0.9698389768600464, -1.0129495859146118, -1.2534551620483398, -1.126304030418396, -1.265647292137146, -0.9748441576957703, -1.3477483987808228, -1.5303516387939453, -0.8910567164421082], "epoch_fa_smiles": ["C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(O)cc1", "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2o1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "Fc1ccc(Cl)c(CNC2CCN(c3ccccc3)CC2)c1", "CCc1ccc(C(=O)N2CCC(c3ccc(O)cn3)CC2)cc1", "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1", "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(Cl)c1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1", "Cc1cc(Br)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "CN(C)c1ccc(C(=O)NCC2CCCC2)cc1", "Clc1ccc(NCc2cccc(-c3ccccc3)c2)cc1Cl", "C[C@H](CC(=O)NC[C@H]1CCC[NH+](C)C1)c1cccc(Br)c1", "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "O=C(Nc1ccc2[nH]ncc2c1)c1nc(-c2ccccc2)no1", "CCc1nc(CNC(=O)c2ccc(Cl)nc2)cs1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1F", "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)C1", "O=C1NCc2ccc1cc2", "O=C(Nc1ccc(-c2ncon2)cc1)c1cc2ccccc2o1", "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "Cc1ccc(Br)cc1C(=O)NC1CCN(c2ccccc2)CC1", "O=C(Nc1cc(Cl)ccc1F)N1CCCC[C@H]1c1ccccc1", "Cc1ccccc1NC(=O)N1CCOC[C@@H]1c1ccc(Br)cc1", "Cc1cccc(Cl)c1NC(=O)c1ccc(N2CCOCC2)cc1", "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ccccc2)CC1", "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccccc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)co1", "Cc1nc(-c2ccccc2)ccc1NCc1ccc(F)cc1", "Cc1cc(F)ccc1-c1ccc(NC(=O)c2ccccc2)cc1", "O=C(Nc1ncccc1F)c1ccc(-c2ccc(F)cc2)nc1", "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)o1", "O=C(COc1ccc(I)cc1)Nc1nc2ccccc2o1", "Fc1ccccc1CN1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "O=C(NC1CCCCC1)c1ccc(N2CCCNC2=O)cc1", "O=C(N[C@@H]1CCO[C@H](c2ccccc2)C1)c1cc(F)ccc1F", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "O=C(CCCc1ccc(F)cc1)NCc1ccc(Br)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(-c2cc(NCc3ccc(F)cc3)ncn2)cc1", "O=C(C[NH+]1CCOCC1)N[C@H]1CCC[C@@H](c2ccc(F)cc2)C1", "Fc1ccc(N2CCC[C@@H]([NH2+]Cc3ccc(Br)cc3)C2)cc1", "CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "Cc1ccc(C(=O)NC2CC(c3ccc(F)cc3)C2)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)o1", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "CC1(C)CCN(C(=O)CNC(=O)c2ccccc2)CC1", "O=C(NCc1ccccc1)N1CCCO[C@@H](C2CCOCC2)C1", "Cc1cccc(N2CCC(NC(=O)[C@@H]3CCCC[NH+]3C)CC2)c1", "CCC[C@@H]1CCN(C(=O)NC2CCCC2)C[C@H]1c1ccccc1", "CC[C@@H](C(=O)Nc1cnn(-c2ccccc2)c1)c1ccccc1", "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1)c1ccccc1O", "O=C(Cc1ccc(F)cc1)NC(=O)c1ccc(F)cc1", "C[NH+]1CCN(c2ccc(COc3ccc(Cl)cc3)cc2)CC1", "Clc1ccc(CNC2CCN(c3ccc(Br)cc3)CC2)cc1", "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "COc1ccc(CNC(=O)c2ccc(C)o2)cc1", "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cn1", "O=C(N[C@@H]1CCCCC1=O)c1ccc(-c2ccccc2)cc1", "Cc1ccc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)s1", "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)cc2)s1", "C[C@@H]1CCCN(C(=O)NC[C@@H](O)Cc2cccc(Br)c2)C1", "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2o1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NCNc1ccccc1)c1ccc(F)cn1", "Cc1nc(NCc2cccc(F)c2)cc(-c2ccccc2)n1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)nc1", "O=C(NCc1cccc(Br)c1)C(O)=Nc1ccc2c(c1)OCO2", "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)N1", "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)cc1", "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)o1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "C[C@H]1CCCC[C@H]1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2ccc(F)cc2)C1", "Cc1ccc(O)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "O=C(Nc1ccc(N2CCCCC2=O)cc1)c1ccccc1", "Cc1ccc(CNc2cc(-c3ccccc3)cc(C)n2)cc1", "CCCC[C@@H](O)C(=O)N1CCN(Cc2ccc(OC)cc2)CC1", "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(C)c1", "Fc1cccc(N2CCC(CNc3ccc(Cl)cc3)CC2)c1", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(Br)cc1", "CC(=O)NC1CCN(C(=O)c2ccc([O-])c(Cl)c2)CC1", "O=C(Nc1ccccc1O)C1CCN(c2ccc(F)cc2)CC1", "O=C(Cc1ccc(F)cc1)NCc1cn2ccccc2[nH+]1", "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccccc1F", "COCc1ccc(NC(=O)c2cc(Br)[nH]n2)cc1", "O=C(Nc1ccc(F)cc1)N1CCCN(c2ccccc2)CC1", "CC1(C)CC[C@@H]1C(=O)N[C@H]1CCN(c2ccc(F)cc2)C1", "COc1ccc(CNC(=O)C2CC2C2CC2)cc1", "O=C(Nc1cccc(-c2cn[n-]n2)c1)c1cnc2nc[nH]c2c1", "Cc1cc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)no1", "C[NH+]1CCC(NC(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1", "N#Cc1ccc(C(=O)Nc2cccc(-c3nn[n-]n3)c2)cc1", "Cn1ccc(NC(=O)c2cc(-c3cccc(F)c3)on2)n1", "Cc1cc(F)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "C[NH+]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Br)cc2)C1", "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "O=C(Cc1ccccc1)N[C@@H]1CCN(c2ccccc2)C1=O", "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "Nc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2[nH]1", "Fc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cn2)cc1", "Cn1cc(NC(=O)[C@@H]2CCN(c3cccc(F)c3)C2)cn1", "Cc1ccc(C(=O)Nc2ccc(-c3ccc(Cl)cc3)cc2)nn1", "Nc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "CC1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1", "O=C(Cc1ccc(C(F)(F)F)cc1)N1CCC(CO)CC1", "CN1CCN(c2ccc(OCc3ccc(Cl)cc3)cc2)CC1", "C[NH+]1CC[C@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "O=C(Cc1ccccc1O)Nc1ccc(N2CCCCC2)cc1", "COc1cccc(CNC(=O)c2ccc(Br)o2)c1", "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1Cl"], "t_gen": 35.429, "t_surrogate": 0.0, "t_oracle": 35.429, "t_ddpp": 2.247, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 25, "cumulative_ddpp_steps": 50, "wall_sec": 37.676, "elapsed_sec": 37.676}
{"epoch": 1, "f_star": -0.3611326217651367, "n_oracle_calls": 248, "epoch_fa_scores": [-1.5204886198043823, -1.5515860319137573, -1.369018793106079, -1.592461347579956, -1.324609637260437, -1.1249219179153442, -1.0693614482879639, -0.9172951579093933, -1.1237019300460815, -1.0422251224517822, -1.6152362823486328, -1.4762812852859497, -0.9669657349586487, -1.2687088251113892, -1.4348671436309814, -1.207436203956604, -1.042962908744812, -0.986392080783844, -0.9926803112030029, -1.5656548738479614, -0.7556843161582947, -1.0706721544265747, -1.1647099256515503, -1.7124626636505127, -1.5315771102905273, -1.3216328620910645, -1.3703407049179077, -1.471562147140503, -0.9088754653930664, -1.4788939952850342, -0.9800711274147034, -1.121263861656189, -1.5480815172195435, -1.280059576034546, -0.996487557888031, -0.9965089559555054, -1.329566478729248, -0.5558617115020752, -1.0091487169265747, -1.0952738523483276, -1.2993552684783936, -1.1968495845794678, -1.4441964626312256, -1.1521720886230469, -1.4917566776275635, -0.9334815740585327, -1.2064849138259888, -1.3537300825119019, -1.1465206146240234, -1.108458399772644, -0.9872926473617554, -1.14191472530365, -1.228073239326477, -1.0659284591674805, -1.2158700227737427, -0.8182308673858643, -0.9046664237976074, -1.4268202781677246, -0.9419528245925903, -1.1436208486557007, -0.9289677739143372, -0.9421256184577942, -1.0902793407440186, -1.120706558227539, -1.4491662979125977, -1.1276416778564453, -0.9764925241470337, -0.9957603216171265, -1.6157519817352295, -1.1073927879333496, -0.768149733543396, -0.7564321160316467, -1.376685619354248, -1.4854933023452759, -1.066885232925415, -1.075474739074707, -1.0629587173461914, -0.890665590763092, -0.9986240267753601, -1.073595404624939, -1.0149556398391724, -1.277881145477295, -1.0591189861297607, -1.5520248413085938, -1.3445581197738647, -0.8472718596458435, -1.0189332962036133, -1.0923513174057007, -1.3969666957855225, -1.0734161138534546, -1.491054892539978, -1.6751213073730469, -0.8571218252182007, -0.936212420463562, -1.6759158372879028, -1.0189427137374878, -1.1777361631393433, -0.3611326217651367, -1.2772835493087769, -1.050653100013733, -1.1352877616882324, -1.145865559577942, -0.9752873182296753, -1.2447589635849, -1.5171881914138794, -0.5447773337364197, -0.9874708652496338, -1.0188227891921997, -1.154313087463379, -1.4080954790115356, -1.4305058717727661, -0.856311559677124, -1.168388843536377, -1.245583415031433, -1.2918013334274292, -1.5489752292633057, -0.9402154684066772, -1.271480917930603, -1.1507701873779297, -1.2759612798690796, -1.5388290882110596, -1.20046865940094, -1.0734269618988037, -0.9223037958145142], "epoch_fa_smiles": ["c1ccc(Cc2noc(C[NH+]3CCC4(CCCC4)C3)n2)cc1", "Cc1ccc(C(=O)N[C@@H](C(=O)[O-])c2ccccc2)cn1", "O=C(c1ccccc1)N1CC2CC1CN(Cc1ccccc1)C2", "COc1ccc(NCC2CC2c2ccccc2)cc1", "C1CCC(c2nnc(CNC3CCC4(CCCC4)C3)o2)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "O=C(c1ccc(-c2ccc(F)cc2)nc1)N1CCOC2(CCOCC2)C1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "C[NH+]1CC[C@H](NC(=O)c2ccccc2O)[C@@H](c2ccccc2)C1", "O=C(NCc1cccc(Cl)c1)c1cc2ccc(F)cc2o1", "O=C(NCCCO)c1ccc(C[NH+]2CCCCC2)cc1", "O=C(C[NH+]1CC[C@H](F)C1)N[C@H]1CCN(c2ccccc2)C1", "O=C(NC1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "O=C([O-])c1cc(C(=O)N2CCC(c3ccccc3)CC2)no1", "CC(=O)N1CCN(C(=O)CNc2ccc(C)cc2)CC1", "Cc1ccc(NCc2ccc(-c3ccc(Br)cc3)cc2)cc1", "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "O=C(N[C@H]1CC12CCC2)N1CCOC[C@@H]1c1ccccc1", "Fc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "c1ccc(-c2ccc(N3CC[NH+](Cc4nn[n-]n4)CC3)cc2)cc1", "Cc1cccc(CNC(=O)Cc2nc3ccccc3s2)c1", "O=C(CCCOc1ccccc1)OCc1ccccc1", "CCc1ccc(NC(=O)N2CCOCC3(CCOCC3)C2)cc1", "C[NH+]1CCC(NC(=O)c2ccccc2CC(C)(C)C)CC1", "c1ccc(-c2cc(CN3CCN(c4ccccc4)CC3)on2)cc1", "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "O=C(N[C@@H]1CCCO[C@@H]1c1ccc(F)cc1)c1ccccc1I", "Cn1cc(C(=O)N2CC[C@](C)(Cc3ccccc3)C2)cn1", "Cc1cc(C(=O)Nc2csc(-c3ccc(F)cc3)n2)no1", "O=C(N[C@@H]1CCO[C@@H](c2ccccc2F)C1)c1ccc(Cl)cc1", "COc1ccc(CNC(=O)N2CCCCC[C@H]2C)cc1", "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "O=C(Nc1ccc(Br)cc1)N1CCC(c2ccccc2O)CC1", "C[NH+]1CCN(c2ccc(C(=O)NCC(F)(F)F)cc2)CC1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(I)cc2)cc1", "Cc1ccc2cc(C(=O)N3CCN(c4ccc(N)cc4)CC3)ccc2n1", "C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)N1CCN(c2ccccc2)CC1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "O=C(CN1CCC(F)(F)C1)NCc1ccc(Br)cc1", "Fc1cccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)c1", "C[C@@H]1OCC[NH+](Cc2ccc(F)cc2)[C@@H]1Cc1ccccc1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(F)cc1", "O=C(NC[C@H]1CCCCO1)Nc1ccc(I)cn1", "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "CC(O)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "O=C1C[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)CCN1", "Cc1ccccc1[C@H]1C[C@H](NC(=O)c2ccc(F)cn2)CCO1", "O=C(Nc1ccccc1Cl)N1CCOC[C@H]1c1cccc(F)c1", "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Cl", "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2O)CC1", "Cc1ccc(CNC(=O)c2ccc3c(c2)ncn3C)cc1", "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)OCCO2", "Cn1nc(CNC(=O)c2ccc(F)nc2)c2ccccc21", "O=C(Nc1nc2ccccc2s1)c1ccc(-n2cccn2)cc1", "C[C@H]1CN(C(=O)NC2CCN(c3ccccc3)CC2)CCCO1", "O=C(c1ccc(Nc2nc3ccccc3s2)cc1)N1CCCC1", "C[C@H](CC(=O)Nc1ccc(-c2nn[n-]n2)cc1)c1ccccc1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "C[C@H]1CCCCCN1C(=O)N[C@@H]1CCC[C@@H]1c1ccc(F)cc1", "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(O)c1", "O=C(Nc1ccc(F)cc1O)c1ccc(-c2ccccc2)cc1", "CCc1ccc(NC(=O)N2CCC3(CCC(C)C3)C2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "O=C(NC1CCOCC1)C1CCN(c2ccc(F)cc2F)CC1", "COCCCNC(=O)N1CC(c2ccc(C)s2)C1", "Cc1cc(S)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1Cl", "Cc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1", "CCc1ccc(NC(=O)CCc2ccc(O)c(O)c2)cc1", "CC[C@H](C)C(=O)N1CCC(NC(=O)c2ccccc2C)CC1", "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(-c2ccc(Br)cc2)c(Cl)c1)c1ccccc1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1F", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "Nc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "C[C@H](CC(=O)NCc1ccc(Cl)c(Br)c1)c1ccccc1", "CC(C)(O)CC(=O)Nc1cccc(Sc2ccccc2)c1", "CC(Cc1ccc(F)cc1)N(C)C(=O)c1ccc(O)cc1", "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(N)n1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)n[nH]1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "CC(C)[C@@H](C)C(=O)c1ccc(OCC2CCCCC2)cc1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "Nc1ccc(CN2CCN(Cc3ccccc3)C2=O)cc1", "CC(=O)NC[C@H]1CCC[NH+](Cc2ccccc2)C1", "Cc1nc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)cs1", "C[C@H]1C[NH2+]CC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "O=C(c1ccc(F)cc1)N1CCNCC1", "C[NH+]1CCC[C@@H](CNC(=O)c2cc3ccc(Br)cc3o2)C1", "COc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2)cc1", "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "COC(=O)c1ccc(N2CCN(c3ccc(C)cn3)CC2)cc1", "Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCC[C@H]3O)CC2)cc1", "Cc1ccc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3)C2)c(F)c1", "O=C(NCCC(F)(F)F)[C@@H]1CCN(c2ccc(F)cc2)C1", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1cccc(I)c1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cc1", "Cc1cc(Cl)ccc1NCc1nnnn1-c1ccc(Cl)cc1", "C[NH+]1CC[C@@H](C(=O)Nc2ccnn2-c2ccc(Br)cc2)C1", "O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1cc2ccccc2s1", "O=C(CNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1", "Cc1ccc(C(=O)NCC(=O)N2CCC[C@@H](C)C2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3cccc(F)c3)CC2)cc1", "Fc1cnc(N[C@@H]2CCC[NH+](Cc3ccc(Br)cc3)C2)nc1", "Cc1ccc(C(=O)N2CC[NH+]([C@@H](C)c3ccccc3)CC2)cc1", "C[C@@H](CCc1ccc(F)cc1)NC(=O)[C@@H]1CCC[C@@H](C#N)C1", "C[C@H](C(=O)N[C@H]1CCC[C@@H](c2ccccc2)C1)[NH+]1CCCCC1", "O=C(CC1CCCCC1)NC[C@H](O)Cc1cccc(F)c1", "Cc1nc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)cs1", "COc1ccc(CNC(=O)c2csc(Cl)n2)cc1", "CCCCC(=O)N1CCC[C@H](NC(=O)c2ccc(Cl)cc2)C1", "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1", "CC1(C)CC(NC(=O)c2cccc(-c3ccccc3)c2)C1", "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)cn1", "O=C(Nc1ccccc1N1CCNC1=O)c1ccc(I)cc1"], "t_gen": 35.46, "t_surrogate": 0.0, "t_oracle": 35.46, "t_ddpp": 5.071, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 50, "cumulative_ddpp_steps": 100, "wall_sec": 78.209, "elapsed_sec": 40.531}
{"epoch": 2, "f_star": -0.3611326217651367, "n_oracle_calls": 372, "epoch_fa_scores": [-1.5618305206298828, -0.9989461302757263, -0.9534955024719238, -0.9560369253158569, -0.9332229495048523, -1.2118847370147705, -1.0389392375946045, -1.165645956993103, -1.6843369007110596, -1.594364047050476, -1.3736132383346558, -1.0295544862747192, -1.0354448556900024, -1.2036645412445068, -1.291041612625122, -1.0404632091522217, -1.0573550462722778, -0.9336795210838318, -1.0513908863067627, -0.9770147204399109, -0.9617066383361816, -0.7946696877479553, -1.5945041179656982, -1.3568934202194214, -0.7384006381034851, -1.0205638408660889, -1.4817465543746948, -0.5359569787979126, -1.1780190467834473, -1.6964555978775024, -1.0682326555252075, -1.354563593864441, -0.9966118335723877, -1.264356255531311, -1.0557297468185425, -1.0271661281585693, -1.0306488275527954, -1.198003888130188, -1.51161527633667, -1.2279586791992188, -1.3587363958358765, -1.4054605960845947, -1.0935032367706299, -1.2442147731781006, -1.3497742414474487, -0.964592456817627, -1.1469054222106934, -1.3504713773727417, -1.0960420370101929, -1.5083026885986328, -0.9861554503440857, -1.2320741415023804, -0.9708760976791382, -1.1657911539077759, -0.5009234547615051, -1.149592638015747, -1.4886679649353027, -1.5506905317306519, -1.3049145936965942, -1.4028266668319702, -1.185591697692871, -1.089332103729248, -1.0598225593566895, -1.564954161643982, -0.4950390160083771, -0.701384425163269, -1.2189910411834717, -1.5261750221252441, -1.1184427738189697, -1.2957866191864014, -1.727332353591919, -1.016395092010498, -1.6266403198242188, -1.733656883239746, -1.6589066982269287, -1.5415265560150146, -1.4768407344818115, -1.264434814453125, -1.0502290725708008, -1.2163022756576538, -0.9787502884864807, -0.8734090328216553, -1.21808660030365, -1.4308195114135742, -1.1452264785766602, -0.9457126259803772, -1.3170052766799927, -0.945999801158905, -0.7708573937416077, -0.7859357595443726, -1.3270682096481323, -0.9184218049049377, -1.4095244407653809, -1.5415771007537842, -1.185523271560669, -0.5959598422050476, -1.136404275894165, -0.9092739820480347, -0.9029768109321594, -0.9596276879310608, -1.0641779899597168, -1.0822888612747192, -1.019535779953003, -1.039512276649475, -0.8728036880493164, -1.055814266204834, -0.9164577722549438, -1.2769391536712646, -1.411709189414978, -0.8948519825935364, -0.9851112961769104, -1.253791332244873, -1.3698641061782837, -1.4084572792053223, -0.8383467793464661, -1.0517621040344238, -1.3625167608261108, -1.3505350351333618, -1.5358790159225464, -1.2380107641220093, -1.0973849296569824, -1.244858980178833, -1.56684410572052, -1.2055302858352661], "epoch_fa_smiles": ["CC(=O)Nc1ccc(C(=O)N2CCOC(C)(C)C2)cc1", "O=C(c1ccc2nonc2c1)N1CCN(CC2CCCC2)CC1", "O=C(Nc1ccc(F)cc1F)c1cccc(N2CCCCC2)c1", "O=C(c1ccccc1F)N1CCN(Cc2cccc(Cl)c2)CC1", "Cc1cscc1C(=O)N[C@H]1CCC[C@@H]1c1ccc(Cl)cc1", "CC(C)[C@H](O)S(=O)(=O)c1ccc(OCc2ccccc2)cc1F", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "O=C(O)C1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1", "O=C(NC[C@H]1CCCOC1)Nc1cccc(O)c1", "CC(C)(O)CC(=O)Nc1ccc(C[NH+]2CCCCC2)cc1", "CC1CN(Cc2ccccc2)CCC1Nc1ccc(Cl)cc1", "Cn1cc(NC(=O)c2ccoc2)c(-c2ccc(Br)cc2)n1", "Cc1ccc(N2CCC(NC(=O)c3ccccc3F)CC2)cc1", "Cc1ccc(CNC(=O)c2cc3ccc(N)cc3o2)cc1", "O=C(c1ccccc1)N1CCCCC1CN1CCN=C(O)C1", "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "CS(=O)(=O)c1ccc(C(=O)N2CC[NH+](C3CCCCC3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cn1", "CC(C)[C@@]1(O)CCN(C(=O)Nc2cccc3csnc23)C1", "Cc1cccnc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "Clc1ccc(CNc2ccc(-c3ccc(Br)cc3)nn2)cc1", "COc1ccc(CNC(=O)N2CC[C@H](F)C2)cc1", "C[C@H]1C[NH+](Cc2ccc(F)cc2)CCN1Cc1ccccc1", "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "Cc1ccc(Cl)c(C(=O)N2CCN(Cc3ccccc3)CC2)c1", "CC(C)(C)CC(=O)NC[C@H]1CCCC[NH+]1C1CCCCC1", "CC(C)(C)C(=O)N1CC[NH+](Cc2ccc(Br)c3cccnc23)CC1", "Cc1cc(N)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "O=C1CCCN1c1ccc(Cl)cc1", "CC(O)=Nc1cccc(N2CCC(NC(=O)C(C)(C)C)CC2)c1", "Cc1ccc(C[NH+]2CCC[C@@H](Cc3ccc(O)cc3)C2)cn1", "Cc1ccc(NC(=O)[C@@H](C)Oc2cccc(Cl)c2)c(Cl)c1", "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "CC(C)[NH+]1CCN(C(=O)C2CCN(c3ccccc3)CC2)CC1", "CC1(C(F)(F)F)CCN(C(=O)N[C@@H]2CCCC[C@H]2O)CC1", "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "CC(C)[NH+]1CC[C@H](NC(=O)c2ccc3c(c2)OCCO3)C1", "Cc1ccc(C[C@@H]2CCC(=O)N2Cc2ccccc2)cc1", "Cc1ccc(COc2ccc(-c3ccccc3)cc2)cc1Cl", "C[NH+]1CCC[C@H](C(=O)NCc2ccc3c(c2)OCCO3)C1", "CC(C)(C(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccccc1", "CN1CC[C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C1=O", "CC1(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)CCCC1", "CC1(C)CC(C(=O)N[C@@H]2CCCC[C@H]2[NH+]2CCOCC2)C1", "O=C([C@@H]1CCC[C@H](F)C1)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "Cc1ccc(-c2ccc(Br)cc2NCc2ccccc2)cc1", "O=C1[C@@H](F)CCN1c1ccc(OCc2ccccc2)cc1", "O=C(N[C@@H]1CCC[C@H]([NH+]2CCCC2)C1)c1cc2ccccc2[nH]1", "C[C@@H](CCOc1ccc(C(=O)N2CCCCC2)cc1)C(=O)O", "O=C(Nc1ccccc1F)C1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)cc2)CC1", "O=C(N[C@H]1CC[C@@H](F)C1)c1ccnn1-c1ccc(F)cc1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "CN(C)c1ccc(NC(=O)c2cc(Br)c(F)cc2F)cc1", "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)C1", "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1cccc(O)c1", "Cc1cccc(C[C@H](O)CNC(=O)c2ccc(F)cc2)c1", "CC(C)(C)C(=O)NC1CC[NH+](Cc2ccccc2F)CC1", "CC(F)(F)CC(=O)NC[C@H]1CCCN(c2ccccc2)C1", "Cc1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)c(C)c1", "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "Cn1ccc(C(=O)N[C@@H]2CC[C@@H](c3ccc(F)cc3)C2)n1", "C[C@@H]1CN(C(=O)C(=O)NCc2ccccc2)C[C@@H](C)O1", "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2c1", "O=C(c1ccc2[nH]c(=O)oc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)C1", "Cc1cccc(C(=O)NC2CCN(CC(C)(C)O)CC2)c1", "Clc1ccc(CC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "CC[NH+]1CCN(c2ccc(NC(=O)C(C)(C)C)cc2)CC1", "O=C(O)COc1ccc(NC(=O)C2CC2)cc1", "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)nn1", "CCCOC(=O)COc1ccc(N2CC[NH2+]CC2)cc1", "Cc1nc(CC(O)=NC(C)C)no1", "[NH3+]c1ccc(NC(=O)NCC2CCCCC2)cc1", "O=C(NC[C@H]1CCCCO1)Nc1ccc(Br)nc1", "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1cccc(O)c1", "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "C[C@H](CC(=O)NCc1ccc(Cl)cc1)c1ccc(F)cc1", "CC1(C)CCN(C(=O)NCc2ccc(Br)c(F)c2)C1", "O=C(NC1CCCCC1)N1CCN(c2ccc(F)cc2F)CC1", "Cc1cnccc1NC(=O)N1CCC(C)(c2ccccc2)CC1", "O=C(c1ccc(F)cc1)N1CCN(CCN2CCOCC2)CC1", "Cc1ccc(C(=O)N2CCC[C@H](C(O)=NCc3ccccc3)C2)cc1", "Cc1ccc(NC(=O)N2CCC(c3ccccc3)CC2)c(Br)c1", "O=C1CCC[C@@H](NC(=O)N2CCN(c3ccccc3)CC2)N1", "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3)C2)c(Br)c1", "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2s1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccccc1", "Cc1ccc([C@H]2CCC[C@H]2NC(=O)c2csc(C)n2)cc1", "CCOc1ccc(CNc2ccc([NH3+])cc2Br)cc1", "O=C(NCc1ccc2c(c1)OCCO2)c1cccc(O)c1", "O=C(Nc1ccc(F)cc1)N1CCC(N2CCOC2=O)CC1", "Cc1ccc([C@@H]2CCCCN2C(=O)c2cc(C)nc3ccccc23)cc1", "Cc1cccc(C(=O)N2CCC(Cc3ccccc3C)CC2)c1", "O=C(Nc1ccc(Cl)cc1)N1CCC[C@@H](c2ccccc2F)C1", "O=C(N[C@H]1CCN(c2ccc(F)cc2)C1)c1ccc(Cl)s1", "[NH3+][C@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(C1CCN(c2ccc(Cl)cc2)CC1)N1CCC(CO)CC1", "Cc1ccc(OC2CCN(C(=O)c3cccnc3C)CC2)cc1", "O=C(Nc1nc2ccccc2[nH]1)N1CCC[C@@H]1c1ccccc1", "O=C(N[C@H]1CCC[C@@H]1c1ccccc1)c1c[nH]c2ccccc12", "Cc1c(F)cccc1NC(=O)N1CCN(c2ccccn2)CC1", "NS(=O)(=O)c1cccc(C(=O)N2CCN(C3CCCCC3)CC2)c1", "CC(C)C1CCN(C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1", "CN1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "CC1(C)CCC(NC(=O)N2CCC(c3ccccc3)CC2)CC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(N)c1", "C[C@@H]1C[NH2+]CCN(C(=O)NC2CCN(c3ccccc3)CC2)C1", "C[C@@H](CC(=O)NCC1CCCCC1)[NH+]1CCc2ccccc2C1", "CC(C)(C)C(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1", "Cc1cc(-c2ccccc2)nc(SCc2ccc(Br)cc2)n1", "c1ccc(Cc2ncc3c(n2)C[NH+](Cc2ccccc2)CC3)cc1", "C[C@H]1CCCCN(C(=O)Nc2ccc(N3CCOCC3)cc2)C1", "Cc1ccc(C[NH+]2CCN(C(=O)Cc3ccccn3)CC2)cc1", "CCNC(=O)c1cccc(CN2CCCCC2=O)c1", "Cc1ccc(C(=O)N[C@H]2CCN(c3cccc(F)c3)C2)o1", "Cc1ccccc1NC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "Clc1ccc(C[NH+]2CCN(Cc3cccc(Cl)c3)CC2)cc1", "CC1(C)CCN(C(=O)N[C@@H]2CCO[C@H]2c2ccccc2)C1", "CC[NH+]1CCCC[C@H]1CNC(=O)c1ccc(Br)s1"], "t_gen": 35.561, "t_surrogate": 0.0, "t_oracle": 35.561, "t_ddpp": 4.547, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 75, "cumulative_ddpp_steps": 150, "wall_sec": 118.318, "elapsed_sec": 40.109}
{"epoch": 3, "f_star": -0.3611326217651367, "n_oracle_calls": 496, "epoch_fa_scores": [-1.042262077331543, -0.9060490727424622, -0.974877655506134, -1.229403018951416, -1.151502251625061, -1.0384089946746826, -1.0812104940414429, -0.7714709043502808, -1.0075762271881104, -0.6520811319351196, -1.1778572797775269, -1.485737919807434, -1.1286545991897583, -1.5523451566696167, -0.7534818053245544, -1.5321807861328125, -0.9654404520988464, -0.866675615310669, -0.9617060422897339, -1.0681381225585938, -0.8544724583625793, -1.5668381452560425, -1.4434393644332886, -1.0237233638763428, -1.0996605157852173, -0.9995681047439575, -1.547811508178711, -1.0639301538467407, -0.8383339643478394, -1.1739752292633057, -0.8580891489982605, -1.1127729415893555, -1.008840560913086, -1.2039293050765991, -0.851319432258606, -0.7879686951637268, -0.9913179278373718, -1.025420069694519, -1.1539539098739624, -1.2685701847076416, -1.6409415006637573, -0.9447340965270996, -1.020820140838623, -1.4854307174682617, -0.8800541162490845, -1.2174851894378662, -1.1566219329833984, -0.9120669364929199, -1.843239188194275, -1.5780805349349976, -1.3277159929275513, -0.8312777876853943, -1.1644388437271118, -1.1192697286605835, -0.9549168348312378, -0.747910737991333, -1.022710919380188, -1.7450565099716187, -1.1553139686584473, -1.4845552444458008, -1.563915491104126, -0.7898083329200745, -0.9812768697738647, -0.9159281253814697, -0.8821897506713867, -0.9952916502952576, -1.1262084245681763, -1.0612428188323975, -1.1262673139572144, -1.5523619651794434, -1.0314956903457642, -0.9326707720756531, -0.3878786563873291, -1.341191053390503, -0.9526215195655823, -1.1480484008789062, -0.8320615291595459, -1.4493446350097656, -1.3850271701812744, -1.577349305152893, -1.27199125289917, -1.0778100490570068, -1.0715161561965942, -0.8746258616447449, -1.0700054168701172, -1.0609397888183594, -0.9670448303222656, -1.49128258228302, -0.6334453225135803, -1.1248706579208374, -0.9847952723503113, -0.9013473987579346, -1.004040002822876, -0.974012017250061, -1.0488290786743164, -1.0183480978012085, -1.041413426399231, -1.1663084030151367, -1.1836501359939575, -0.9986773729324341, -1.110798716545105, -1.1654905080795288, -1.1594586372375488, -1.3411471843719482, -1.1110377311706543, -1.615404486656189, -1.1866191625595093, -0.9838455319404602, -1.0860742330551147, -1.528259515762329, -1.5796176195144653, -1.1404536962509155, -0.9420517086982727, -1.0156515836715698, -1.1697564125061035, -0.8194378614425659, -1.3783246278762817, -1.1020711660385132, -1.358687400817871, -0.8887864351272583, -1.3066521883010864, -1.814908742904663, -1.0508909225463867, -1.0387576818466187], "epoch_fa_smiles": ["Cc1cc(C(N)=O)ccc1NC(=O)c1ccc(Cl)cc1", "CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2Br)CC1", "CC(=O)NC1CCN(C(=O)c2ccc(C)c(Cl)c2)CC1", "CC(=O)Nc1ccc(-c2ccc(CC(F)(F)F)cc2)cc1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "Cc1cc(Cl)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "Cc1cc(C(=O)NCCCc2ccc(Br)cc2)ccc1F", "Cc1cc2cc(C(=O)Nc3nc(C(C)C)cs3)ccc2[nH]1", "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)n1", "Cc1nnc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)s1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)[nH]1", "CC1CCN(c2ccc(OCC(=O)c3ccccc3)cc2)CC1", "CC(C)c1ccc([C@@H](C)C(=O)Nc2ccc(N)cc2)cc1", "CC(C)c1ccc(S(=O)(=O)NCc2ccccc2)cc1", "Cc1ccc(C(C)C)c(NC(=O)c2ccc(F)cc2N)c1", "CC(C)c1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1Cl", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)ns1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "CCC[NH+]1CC[NH+]2CCN(C(=O)Nc3ccc(Br)cc3)C[C@H]2C1", "Cc1ccc(OCCCNC(=O)C[S+]([O-])C(C)C)cc1", "O=C(NC1CCCCC1)[C@@H]1CCC(=O)N(C2CCOCC2)C1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(N2CCC(OCc3ccc(Br)cc3)CC2)cc1", "Cc1cccnc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "CC(C)(C)c1ccc(NC(=O)CCc2ccccc2)cc1", "CN1CC[C@H](NC(=O)c2ccccc2C(C)(C)C)C1=O", "O=C(NCc1cc2ccc(Br)cc2[nH]1)c1cccc(Br)c1", "Nc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "C[C@@H]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)co1", "Cc1noc(C[NH+]2CCN(c3ccc(C(C)C)cc3)CC2)n1", "CC(C)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1", "O=C(N[C@@H]1CC[NH2+]C[C@H]1c1ccc(Cl)cc1)c1ccccc1Cl", "Fc1ccc(C[NH+]2CCN(c3ccc4c(c3)OCCO4)CC2)cc1F", "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(Nc1ccccc1Cl)N1CCO[C@H](c2ccc(F)cc2)C1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(F)cc1", "Cc1cccc(C(=O)N[C@H](C)CCc2ccc(Cl)cc2)c1", "CC(C)c1ccc(NCCOc2ccccc2)cc1", "CC(C)Oc1ccc(-c2nnnn2-c2ccc(F)cc2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "CCC(CC)C(=O)N1CCN(C(=O)Nc2ccccc2)CC1", "CCC[NH+]1CC[C@@H](NC(=O)c2ccc(C)c(Cl)c2)C[C@@H]1C", "CCC[NH+]1CCC[C@@H]1C(=O)NCc1ccc(Br)s1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "O=C(N[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccc(Br)cc2)nc1", "CC(C)c1ccc(NC=O)cc1", "CN(C)C(=O)c1ccc(NCc2cccs2)cc1", "[NH+]#Cc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "Fc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "Cc1ccc(N)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "CC(C)(C)c1ccccc1C(=O)Nc1ccc(Cl)c(O)c1", "CC(C)(C)c1ccc(C(=O)Nc2cc(I)ccc2F)cc1", "Cc1ccc(Br)cc1C(=O)Nc1ccc(C(C)(C)C)cc1", "Cc1cccc(CNC(=O)OC(C)(C)C)c1", "CC(C)(CC(=O)[O-])C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "C[C@H](CC(=O)N[C@@H]1CCO[C@@H]1c1ccccc1)c1ccccc1", "O=C(NCCCc1ccccc1)Nc1ccccc1Cl", "CCCc1ccc(Cl)cc1NC(=O)c1ccc(F)c(F)c1", "Nc1ccc(N2CCC(C(=O)Nc3ccccc3F)CC2)cc1", "O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccc2F)CC1", "O=C(Nc1ccc(Br)cc1F)[C@H]1CCCN(c2ccccc2)C1", "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "Cc1ccc(NC(=O)c2ccc(N3CCCC[C@H]3C)cc2)cc1", "O=C(Nc1ccccc1F)N1CCC(c2ccc(F)cc2)CC1", "CC(C)CC(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1", "CC(C)c1ccc(S(=O)(=O)NCc2ccccc2)cc1", "O=C(N[C@@H]1CCC[C@H](c2ccc(Br)cc2)C1)N1CCCCCC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "O=C(c1cc(F)c(O)c(Cl)c1)N1CCC(c2ccc(F)cc2)CC1", "O=C(c1cccc(F)c1)N1CCN(CCc2ccccc2)CC1", "Cc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1Br", "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "O=C1C[C@H](NC(=O)[C@H]2CCCN(c3ccccc3)C2)CCN1", "CC(=O)Nc1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)cc1", "CC(C)c1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1", "CCCCC(=O)N1CCC(NC(=O)c2cccc(Cl)c2)CC1", "Cc1ccccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "C[NH+]1CCC(C(=O)Nc2ccc(-c3ccccc3F)cc2)CC1", "O=C(Nc1cc(Cl)ccc1F)c1ccc(-c2ccccc2)cc1", "CN1CCN(c2ccc(OCc3ccc(F)cc3)cc2)CC1", "O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(Cl)s1", "Cc1cc(C)c2[nH]c(C(=O)NCc3ccccc3)cc2c1", "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1O", "C[C@@H]1CCC[NH+](C2CCN(C(=O)Nc3ccccc3Cl)CC2)C1", "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1Cl", "C[NH+]1CC[C@@H](NC(=O)c2cccc(Cl)c2)C[C@H]1c1ccccc1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc([O-])cc2)CC1", "CC(C)(C)c1ccc(CNc2ccc(F)c(F)c2)cc1", "CC(C)c1ccc(C(=O)Nc2ccc3c(c2)CCO3)cc1", "Cc1ccc([C@@H]2CCN(C(=O)Nc3cnn(C)c3)C2)cc1", "Cn1ccc(C(=O)N[C@@H]2CCN(c3cccc(Cl)c3)C2)n1", "CC(Nc1ccc(Cl)cc1)C(=O)N(C)c1ccc(F)cc1", "Cc1ccc(NC(=O)C(=O)NC(C)(C)C)cc1Br", "Fc1ccc(NCC2CCN(c3ccc(F)cc3)CC2)cc1", "Cc1ccc(C[NH2+]C2CCN(c3ccc(C)cc3)CC2)cc1", "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "CC(C)Oc1ccc(NC(=O)c2cccs2)cc1", "NC(c1ccc(NC(=O)c2ccccc2)cc1)C(F)(F)F", "C[C@@H]1CCCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)C1", "Cc1ccc(C2CN(C(=O)N[C@@H]3CCC[C@@H](F)C3)C2)cc1", "CS(=O)(=O)CCNC(=O)N1CCC[C@@H](c2ccccc2)C1", "CC1(C)C[C@H](C(=O)NCCCc2ccc(O)cc2)CCO1", "O=C(NCCCc1ccc(F)cc1)[C@@H]1CCc2ccccc2C1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1F)c1ccccc1", "CCC1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)CC1", "O=C(N[C@H]1CCCC[C@@H]1c1ccc(F)cc1Br)c1ccccn1", "CC(NC(=O)c1ccccc1N)C(O)=NCC1CCCCC1", "Cc1cc(O)ccc1C(=O)N1CCC(CC[NH+]2CCCC2)CC1", "O=C(CNC(=O)c1cccc(Cl)c1)c1ccc(F)cc1", "O=C(N[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1)[C@@H]1CC[C@H](F)C1", "CC(C)(C)c1ccc(CN2CCCC2c2ccccc2)cc1", "CC(C)(C)C1CCN(C=O)CC1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1", "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1"], "t_gen": 34.914, "t_surrogate": 0.0, "t_oracle": 34.914, "t_ddpp": 4.353, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 100, "cumulative_ddpp_steps": 200, "wall_sec": 157.586, "elapsed_sec": 39.267}
{"epoch": 4, "f_star": -0.2631872296333313, "n_oracle_calls": 620, "epoch_fa_scores": [-1.2090637683868408, -1.194569706916809, -1.7255290746688843, -1.1493573188781738, -1.317956805229187, -0.863114058971405, -1.0656861066818237, -1.1851909160614014, -0.7969673871994019, -0.8331822156906128, -1.2040138244628906, -1.0674526691436768, -0.9041410684585571, -1.1022921800613403, -1.1806960105895996, -0.9534290432929993, -0.974268913269043, -1.2809727191925049, -0.8373622894287109, -0.9968425035476685, -1.4495482444763184, -1.1058332920074463, -0.9669652581214905, -1.163504719734192, -1.303554892539978, -1.158485770225525, -1.0389479398727417, -0.8729363083839417, -1.3514349460601807, -1.5185928344726562, -1.1864005327224731, -1.1902743577957153, -1.2812178134918213, -1.2847200632095337, -1.1495544910430908, -0.9704729914665222, -0.9507455825805664, -1.080025553703308, -1.0182231664657593, -1.1600602865219116, -1.12794828414917, -1.0144191980361938, -1.2720963954925537, -1.090619683265686, -1.2113369703292847, -1.1387217044830322, -1.2122974395751953, -1.2204389572143555, -1.1169826984405518, -1.000841498374939, -0.9801607131958008, -0.970713198184967, -1.0068753957748413, -0.7853277921676636, -1.0833282470703125, -1.0455260276794434, -1.2844332456588745, -0.957608163356781, -1.1830174922943115, -0.7750334739685059, -1.1201647520065308, -1.6110646724700928, -1.163036823272705, -1.0931504964828491, -0.729511022567749, -1.662734866142273, -1.3762447834014893, -1.6191344261169434, -0.8646602630615234, -0.972130298614502, -1.0446977615356445, -0.8805486559867859, -1.0736054182052612, -1.0814459323883057, -1.0905195474624634, -1.039275884628296, -1.1060526371002197, -1.1808533668518066, -0.7309994697570801, -0.9997223615646362, -0.983585774898529, -1.0008463859558105, -1.0573782920837402, -1.5758692026138306, -1.0795081853866577, -1.6841163635253906, -0.993874728679657, -1.0394618511199951, -1.1850124597549438, -1.0661823749542236, -1.0607045888900757, -0.8057832717895508, -1.0648359060287476, -0.8188720941543579, -1.38190495967865, -1.0412087440490723, -1.0760823488235474, -1.2102512121200562, -1.0851616859436035, -1.1550263166427612, -1.1533582210540771, -0.9017655849456787, -1.1401960849761963, -0.4467059075832367, -0.2631872296333313, -0.8690183162689209, -0.8212689757347107, -1.2379525899887085, -0.4234692454338074, -1.045704960823059, -0.8578235507011414, -1.1940927505493164, -0.6043531894683838, -0.8856854438781738, -1.1683992147445679, -0.8537272214889526, -1.085057020187378, -1.1169955730438232, -1.0436047315597534, -1.1933512687683105, -1.2144029140472412, -0.9081589579582214, -0.8172317743301392, -1.0681549310684204], "epoch_fa_smiles": ["Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccccc1O)N1CCC[C@@H](c2ccc(F)cc2)C1", "Clc1ccc(C[NH+]2CCNCC2)cc1", "Cc1ccc(C(=O)N2CCN(C(C)c3ccccc3)CC2)cc1", "CCc1ccc(C(=O)NC2(C)Cc3ccccc3C2)cc1", "O=C(N[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1)[C@@H]1CC[C@@H](F)C1", "O=C(N[C@@H]1CCC(=O)N1c1ccccc1)c1ccccc1Cl", "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "Nc1ccc(NC(=O)c2ccccc2Cl)c(-c2ccccc2)n1", "O=C(Cc1nc2ccc(F)cc2[nH]1)NCc1ccccc1", "Cc1ccccc1Nc1cccc(C(=O)N2CCC[C@H]([NH3+])C2)c1", "Cc1cc(Br)cc(C(=O)Nc2cccnc2C(N)=O)c1", "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(F)c1", "Cn1cnc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)c1", "CC(C)(C)c1ccc(NCc2ccc(F)c(Br)c2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "Cc1nc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)cs1", "O=C(c1ccc(-c2ccccc2)cc1)N1CCC2(CCCCCC2=O)CC1", "CN1CCN(c2ccc(OCc3ccc(F)cc3)cc2)CC1", "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)nc1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3C)CC2)cc1", "CCNC(=O)Nc1ccc(-c2n[nH]c(C)n2)cc1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "CC(C)c1ccc(NC(=O)C(C)(C)c2ccccc2)cc1", "CC(C)CC(=O)Nc1ccc(CN2CC[NH+](C)CC2)cc1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "O=C(Nc1ccc(N2CCCC2)cc1)c1ccc2occc2c1", "C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Br)cc1", "N#Cc1ccc(NC(=O)c2ccccc2N2CCCC2)cc1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "Nc1ccccc1-c1ccc(NC(=O)c2ccc(F)nc2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@H]2C1", "Cc1ccc([C@@H]2CCCN(C(=O)N[C@@H]3CCCOC3)C2)c(C)c1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2o1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "Cn1cc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C(c1ccc(Cl)cc1O)N1CCC(Cc2ccccc2)CC1", "O=C(Nc1ccc(O)cc1)c1ccc(N2CCCC2=O)cc1", "CC1CN(C(=O)Nc2ccc(F)cc2)CCN1c1ccccc1", "CCCCC(=O)N1CCC[C@H](NC(=O)c2ccc(F)nc2)C1", "Cc1ccncc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "Cc1ccccc1Nc1ccc(C(=O)N2CCO[C@H](C)C2)cc1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(NC1(c2ccc(F)cc2)CCC1)c1ccc(Cl)cc1", "Cc1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "O=C(NC1(c2ccc(F)cc2)CCC1)c1ccc(Br)nc1", "O=C(Nc1ccccc1O)N1CCN(c2ccccc2Br)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ncccc2Br)CC1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Cn1ccc(NC(=O)c2ccn(-c3ccc(Br)cc3)n2)n1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3O)CC2)cc1", "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "O=C(Nc1ccc(C2CC2)cc1)c1ccc2c(c1)CCC2", "C[C@@H]1COCC[NH+]1CCCNC(=O)Nc1ccccn1", "Nc1ccc(-c2ccc(OCc3ccccc3)cc2)cc1Br", "Cc1ccc(NCC2CCOCC2)c(-c2ccc(Br)cc2)n1", "Nc1nc(Cl)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "O=C(NCCCc1ccccc1)NC1CCC[NH2+]CC1", "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(F)cc1", "CCOc1ccc(NC(=O)c2cnn(C)c2)cc1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(c1ccccc1Br)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)c1", "COc1ccc(N2CCN(C(=O)[C@H]3CCC[C@@H](C)C3)CC2)cc1", "O=C([C@@H]1CCCN(c2ccc(F)cc2)C1)N1CCC(CO)CC1", "C[C@@H]1C[NH2+]CCN1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "COc1ccc(N2CCN(C(=O)C3CC[NH+](C)CC3)CC2)cc1", "Cc1ccc(NC(=O)N2CCO[C@@H](c3ccccc3)C2)c(F)c1", "O=C(Nc1ccc(Br)cc1F)c1cccc(C(F)(F)F)c1", "O=C(Nc1ccc(F)cc1Cl)N1CCOC[C@@H]1c1ccccc1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "Cc1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "COc1ccc(CNC(=O)c2ccc(C)s2)cc1", "O=C(Nc1ccc(-c2ccccc2Cl)cc1)c1ccc(F)cc1", "O=C(Nc1ccc(OCCCO)cc1)c1ccccc1", "Nc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3F)C2)cc1", "O=C(Nc1ccc(Cl)cc1O)N1CCC([NH+]2CCOCC2)CC1", "Cc1ccc(-n2cc(NC(=O)c3cn(C)cn3)cn2)cc1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "O=C(Nc1cccc(Cl)c1)c1ccc(N2CCCC2=O)cc1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1ccccc1C(=O)N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1", "CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1", "Cc1ccc(NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1", "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2o1", "COc1ccc(N2CCN(C(=O)[C@@H]3CCC[C@H](C)C3)CC2)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "CC1CCCC(C)N1c1ccc(C(=O)NCCC(=O)[O-])cc1", "Cc1cc(N)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1cccc(O)c1", "CC1(C)CN(C(=O)c2ccc(-c3ccc(O)cc3)cc2)CC[C@H]1[NH3+]", "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "Cc1ccc(C(=O)N2CCc3nnc(-c4ccc(F)cc4)nc3C2)cc1", "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1cc(C(=O)NC[C@@H]2CCC[NH+]3CCC[C@H]23)ccc1Br", "CCOc1ccc(C(=O)N2CCC[C@H](C3CC[NH2+]CC3)C2)cc1", "Cc1ccc2cccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2n1", "O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2F)CC1", "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(F)cc1Cl", "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(O)cc2)CC1", "O=C(c1ccc(I)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1", "O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccccc2Cl)cc1", "Nc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "Cc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2s1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1", "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "C[C@](O)(CNC(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1", "CC[NH+]1CCCC[C@H]1C(=O)NCc1ccc(Br)s1", "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3Br)cc2)CC1", "c1ccc(CN2CCN(c3ccc(-c4nn[n-]n4)cc3)CC2)cc1"], "t_gen": 35.207, "t_surrogate": 0.0, "t_oracle": 35.207, "t_ddpp": 4.084, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 125, "cumulative_ddpp_steps": 250, "wall_sec": 196.877, "elapsed_sec": 39.291}
{"epoch": 5, "f_star": -0.2631872296333313, "n_oracle_calls": 744, "epoch_fa_scores": [-1.164499282836914, -1.4582756757736206, -1.3051835298538208, -0.8331995606422424, -0.9659088253974915, -1.543383002281189, -1.148006558418274, -0.9780272841453552, -1.1379865407943726, -1.181481957435608, -1.093796730041504, -0.8537327647209167, -1.4000194072723389, -1.3711556196212769, -1.1407361030578613, -0.9069964289665222, -1.2273389101028442, -1.0525972843170166, -1.1341122388839722, -1.223844289779663, -0.9933879971504211, -1.2450079917907715, -1.224505066871643, -0.9092908501625061, -1.343266487121582, -0.7873630523681641, -0.570253312587738, -1.200790286064148, -1.575588345527649, -0.993874728679657, -1.0944827795028687, -1.1094551086425781, -0.8559473752975464, -1.547452449798584, -1.2940524816513062, -1.5758700370788574, -1.350425124168396, -1.456749439239502, -1.4422149658203125, -1.076106071472168, -0.9124428033828735, -1.2160918712615967, -1.2411507368087769, -0.810316801071167, -0.9711197018623352, -1.0276440382003784, -1.073785424232483, -0.9964830875396729, -0.997767984867096, -1.2244702577590942, -1.4641648530960083, -1.334885835647583, -1.0192902088165283, -0.8627374172210693, -1.4156278371810913, -1.611910343170166, -1.1214914321899414, -1.359467625617981, -0.78913414478302, -1.266183853149414, -1.5052443742752075, -1.5781598091125488, -1.2656233310699463, -0.7829433083534241, -1.3040797710418701, -1.3890602588653564, -0.9748168587684631, -1.1236766576766968, -1.2678402662277222, -1.0870109796524048, -0.858181893825531, -1.4603691101074219, -1.212713599205017, -1.4060794115066528, -0.958206832408905, -1.2389366626739502, -1.3425698280334473, -0.8303016424179077, -1.2239106893539429, -0.7376607656478882, -0.7303808331489563, -1.384260654449463, -0.8716951608657837, -1.1000038385391235, -1.5994542837142944, -1.3880565166473389, -1.1428977251052856, -1.433018684387207, -0.9036661982536316, -1.152489185333252, -0.7077125310897827, -1.2840256690979004, -1.5123989582061768, -0.9675757884979248, -1.381499171257019, -1.6587786674499512, -1.1610318422317505, -1.3427703380584717, -0.9449732303619385, -0.9194633960723877, -0.9448760747909546, -0.7944849133491516, -1.073499083518982, -1.0628629922866821, -1.4088270664215088, -1.247874140739441, -1.1124743223190308, -1.3772882223129272, -1.3689250946044922, -1.3851335048675537, -1.0353984832763672, -1.071818232536316, -1.2347426414489746, -0.9826899170875549, -1.0155197381973267, -1.302955150604248, -0.9011057019233704, -1.3854260444641113, -1.4380216598510742, -1.1593056917190552, -1.0478508472442627, -0.8956418633460999, -1.0305558443069458, -1.1030375957489014], "epoch_fa_smiles": ["O=C(Cc1ccc(Cl)cc1)NCc1ccc2nc[nH]c2c1", "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(F)cc2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1nc2c(s1)CN(C(=O)NCc1ccc(F)cc1)CC2", "O=C(CSc1nc2ccc(Cl)cc2s1)Nc1ccccc1", "CCCNC(=O)CC[NH+]1CCN(c2ccc(F)cc2)CC1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "Cc1cc(NC(=O)c2ccc(-c3nnc(C)o3)cc2)sn1", "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "COc1cccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c1", "Cc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2s1", "C[C@@H](CC(=O)Nc1ccc(N)cc1)Oc1cccc(Br)c1", "O=C(NCc1ccc2c(c1)OCCO2)c1ccccc1O", "Fc1cccc(-c2ccc(NCc3ccc(Br)cc3)cc2)c1", "Cc1ccc(-c2csc(NC(=O)c3cc(C)[nH]n3)n2)cc1", "[NH3+]c1ccc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)nc1", "Fc1cccc(CNC2CCN(c3ccc(Br)cc3)CC2)c1", "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)no1", "Cc1ccc(N2CCC(NCc3ccc(F)cc3)CC2)cc1", "O=C(Nc1ccc(-c2ccc(Br)cc2Cl)cc1)c1ccccc1", "Cc1ccc(CC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "CC(C)[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(F)cc1", "OC(COCc1ccccc1)=NCc1ccc(Cl)c(Cl)c1", "COc1ccc(Cc2nc(-c3ccc(Br)c(Cl)c3)no2)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "CC(C)(C)C(=O)NCc1ccc(N2CCSC2=O)cc1", "COc1ccc(CNC(=O)c2ccc(C)s2)cc1", "Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(C)c1", "O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)c1ccccc1Cl", "Cc1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)no1", "Cc1nc2cc(C(=O)NCc3cccc(Br)c3)ccc2[nH]1", "C[C@@H](CCCC1CCCCC1)NC(=O)N[C@@H]1CC12CCC2", "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "COc1ccc(CNC(=O)c2ccc(C)s2)cc1", "CCc1nc(C(=O)NCc2ccc(C)cc2)cs1", "COc1ccc(CNC(=O)c2csc(C)n2)cc1", "O=C(Cc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1", "Fc1ccc(C[NH2+][C@H]2CCCN(c3ccc(Cl)cc3)C2)cc1", "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Cl)n1", "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Cl)cc2)C1", "Nc1ccc(C(=O)NC2(c3ccc(F)cc3)CCC2)cc1", "Cc1nonc1NC(=O)c1cc(-c2cccc(Cl)c2)[nH]n1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "C[NH+]1CCN(c2ccccc2NC(=O)c2ccccc2F)CC1", "O=C(Nc1cccc(Cl)c1)C(=O)Nc1cccc(Br)n1", "Cc1ccc(CNC(=O)c2ccc3[nH]c(C)nc3c2)cc1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(CC2CCCN(Cc3ccc(Br)cc3)C2)cc1", "CN1CC[NH+](Cc2ccccc2C[NH+]2CCC(O)CC2)CC1", "Cc1ccc(NC2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "C[C@@H]1C[C@H]([NH+]2CCOCC2)CCN1C(=O)Nc1cccc(Cl)c1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "COCOc1cccc(C(=O)NCC2CCCCC2)c1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Cc1nc2ccc(NC(=O)COc3ccccc3)cc2s1", "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1ccc(-c2nn[n-]n2)cc1", "Oc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "Nc1cccc(NC(=O)C(=O)Nc2ccc(Cl)cc2)c1", "Cc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cc1", "OC(CSCc1ccc(Cl)c(F)c1)=NCc1ccccc1", "CCc1nc(-c2ccccc2)nn1Cc1ccc(Cl)c(F)c1", "Cc1cc(CNC(=O)c2ccc(F)cc2)ccc1C#N", "O=C(Cc1ccc(O)nc1)Nc1ccc(-c2ccccc2)cc1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2o1", "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3O)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "C[C@@H]1CN(C(=O)Cn2c(-c3ccccc3)nc3ccccc32)C[C@H](C)O1", "C[C@@H]1Cc2cc(C(=O)NCCc3ccccc3)ccc2O1", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1cccc(Br)c1", "C[C@H]1CCCCN1c1ccc(NC(=O)C[NH+]2CCOCC2)cc1", "C[NH+]1CC[C@@H](NC(=O)c2ccccc2Cl)[C@@H](c2ccccc2)C1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NCc1ccc(Cl)cc1)c1csc2ccc(F)cc12", "Oc1ccc(-c2noc(CCOc3ccc(Cl)cc3)n2)cc1", "CCc1nnc(N[C@H]2CCN(c3ccc(Cl)cc3)C2=O)s1", "Cc1nc2c(s1)CN(C(=O)NCc1ccc(Br)cc1)CC2", "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2cnn(C)c2)cc1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "O=C(N[C@@H]1CC(=O)N(c2ccccc2Cl)C1)c1ccccc1", "Cc1nc(NC(=O)NCCc2ccccc2)cs1", "C[C@H]1CN(C(=O)COc2ccccc2)CC[C@H]1c1ccccc1", "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)n[nH]1", "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "CN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "COc1ccc(CNC(=O)c2ncc(Br)s2)cc1", "O=C(CCc1ccccc1)Nc1ccc(N2CCCCC2)cc1", "O=C(Nc1cccc(Cl)c1)c1ccc(N2CCNC2=O)nc1", "C[NH+]1CCN(c2ccc(OCc3ccc(Cl)cc3)cc2)CC1", "CC(=O)Nc1ccc(CNC2CCCCC2)cc1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1O", "CC1CCN(C(=O)CNC(=O)c2ccc(N)cc2)CC1", "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccccc1NC(=O)[C@H]1C[NH2+]CCN1c1ccc(Cl)cc1", "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "O=C(Nc1ccccc1F)N1CCOC[C@@H]1c1ccc(F)cc1", "O=C(CCCc1ccc(Br)cc1)NCc1ccc(F)cc1", "Cc1cc(-c2ccccc2)ccc1NCc1cccc(N)c1", "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(F)c1", "CC(C)(C(=O)Nc1ccc(N2CCCC2)cc1)[NH+]1CCOCC1", "Nc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cc1", "O=C(N[C@H]1C[C@@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(O)cc1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)cn1", "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Br)cc1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "CC(C)(C)C[NH+]1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "Cc1ccc(CNC(=O)c2ccc3ncsc3c2)cc1Cl", "Cc1ccc(CNC(=O)[C@H]2CCS(=O)(=O)C2)c(F)c1", "Nc1cccc(NC(=O)C(=O)Nc2ccc(F)cc2)c1", "O=C1CCC(NC(=O)c2ccc(C(F)(F)F)cc2)CC1", "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "Cc1c(Cl)cccc1NC(=O)N1CCC(c2ccccc2)CC1", "Cc1ccc(C(=O)Nc2nnc(-c3cccc(O)c3)s2)o1", "O=C(N[C@@H]1CC(=O)N(c2ccccc2Cl)C1)c1ccccc1"], "t_gen": 35.234, "t_surrogate": 0.0, "t_oracle": 35.234, "t_ddpp": 4.097, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 150, "cumulative_ddpp_steps": 300, "wall_sec": 236.209, "elapsed_sec": 39.331}
{"epoch": 6, "f_star": -0.2631872296333313, "n_oracle_calls": 868, "epoch_fa_scores": [-1.306145191192627, -1.275269627571106, -1.5209392309188843, -1.549013614654541, -1.363478422164917, -1.044108271598816, -0.9735888242721558, -1.367464542388916, -0.7344712018966675, -0.8294137716293335, -1.075081706047058, -0.9701200127601624, -0.9457035064697266, -1.0877225399017334, -0.9436918497085571, -0.6961398720741272, -0.9339240789413452, -0.9874370694160461, -1.1925588846206665, -0.918624222278595, -1.3517205715179443, -0.9810696244239807, -1.077667474746704, -1.0117576122283936, -1.0937106609344482, -1.0909535884857178, -1.2334206104278564, -0.9320963025093079, -1.2497670650482178, -0.6791669130325317, -0.8354094624519348, -1.6241246461868286, -1.2911490201950073, -0.8859115242958069, -1.0020138025283813, -1.548264503479004, -1.0328130722045898, -1.182747483253479, -1.130718469619751, -1.3389265537261963, -0.7718290686607361, -1.070652961730957, -1.2547545433044434, -1.255228877067566, -1.0568519830703735, -1.3117444515228271, -0.8517675995826721, -0.9366846084594727, -0.8737335801124573, -1.2136034965515137, -1.1478326320648193, -0.9639366269111633, -1.2795722484588623, -0.7016319632530212, -0.9136233925819397, -1.2501083612442017, -0.9437131881713867, -1.5659276247024536, -1.534722089767456, -1.4304990768432617, -0.8446410298347473, -1.0254994630813599, -0.9667356610298157, -0.9868223071098328, -1.2574063539505005, -1.0011537075042725, -1.160293459892273, -1.491309642791748, -1.1898695230484009, -1.0130236148834229, -0.9960283637046814, -0.9210107922554016, -0.9074032306671143, -0.9248823523521423, -1.0197798013687134, -1.125731110572815, -1.2398476600646973, -1.2535103559494019, -0.9948187470436096, -1.1870566606521606, -0.9857065081596375, -1.0156842470169067, -0.9110680818557739, -5.0, -0.9129043817520142, -1.1210976839065552, -1.2916896343231201, -1.0832408666610718, -1.2221717834472656, -1.444179654121399, -0.9383964538574219, -1.4019904136657715, -0.9600558280944824, -1.03035306930542, -0.6469917893409729, -1.2557783126831055, -0.6408798098564148, -1.536458969116211, -0.9896570444107056, -0.8561387658119202, -0.9377074241638184, -0.8967001438140869, -1.0112159252166748, -1.638480544090271, -1.2163033485412598, -1.4075849056243896, -1.2163503170013428, -1.463265299797058, -1.0274314880371094, -1.0048677921295166, -0.9964810013771057, -1.0499215126037598, -0.9628660082817078, -1.0263307094573975, -0.9679240584373474, -0.7346465587615967, -0.8764247894287109, -0.7883409261703491, -0.8483616709709167, -0.9439628720283508, -1.2017595767974854, -0.7730093598365784, -1.068282961845398, -1.3559130430221558], "epoch_fa_smiles": ["C[C@@H]1CC(=O)N(c2ccc(NC(=O)c3ccccc3)cc2)C1", "Fc1cc(F)cc(OCc2ccc(-c3ccccc3)cc2)c1", "CC(C)(C)C(=O)Nc1ccc(OC(=O)CCCCl)cc1", "c1ccc(Cc2nnc(SCc3cccs3)o2)cc1", "Cc1ccc(C[C@@H](O)CNC(=O)c2ccc(Br)cc2)cc1", "O=C(NCc1cccc(F)c1)c1cc2ccc(Cl)cc2o1", "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2s1", "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(Br)cn3)cc2[nH]1", "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccccc2Cl)CC1", "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1cccc(Cl)c1", "Cc1cc(NCc2ccccc2)c(-c2ccc(Cl)cc2)nn1", "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2o1", "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "Cc1csc(NC(=O)c2csc(-c3cccc(Cl)c3)n2)n1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(C(F)(F)F)cc1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "Fc1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1", "Cc1nc2ncc(C(=O)NCc3ccc(Cl)cc3)cc2o1", "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(F)cc2)[nH]1", "Cc1cc(Cl)ccc1N1CCC(NC(=O)c2ccccc2)CC1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cn1", "O=C(N[C@H]1CCCN(CC(F)(F)F)C1)c1ccc(F)cc1", "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(F)cc1", "CN(C)c1ccc(NC(=O)CCc2ccc(I)cc2)cc1", "Cc1n[nH]c2c(NC(=O)Nc3ccc(N)cc3)cccc12", "C[NH+]1CCN(c2ccc(COc3cccc(Br)c3)cc2)CC1", "O=C(NC[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1ccc(Cl)c(Cl)c1", "O=C(NCc1ccc(F)c(Cl)c1)c1ccc2[nH]ncc2c1", "CCc1ccc(NC(=O)N[C@@H]2CC[NH+](C)C2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "CC(C)(CNC(=O)c1ccc(Cl)nc1)c1ccc(Cl)cc1", "Cc1cnc(NCc2ccccc2)c(-c2ccc(Br)cc2)n1", "O=C1N(Cc2ccccc2)CCN1Cc1ccc(F)cc1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1ccc2cc(C(=O)NCc3cccc(F)c3)oc2c1", "Cc1cccc(N2CCN(C(=O)Nc3ccccc3C)CC2)c1", "[NH3+][C@H](CC(=O)NCc1ccc(F)cc1)c1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ncccc2F)CC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "Cc1nonc1CNC(=O)Nc1ccc(F)nc1", "COc1cccc(C(=O)NCc2nnc(C)s2)c1", "NC(=O)c1ccc(NC(=O)c2ccc(F)c(F)c2)cc1", "Cc1nc(-c2ccc(NC(=O)Cc3cccs3)cc2)no1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Nc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(F)cc2)CC1", "CCCCC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCC[C@H](C)C2)C1", "Cc1cc(C(=O)Nc2cnn(-c3ccc(F)cc3)c2)no1", "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2[nH]1", "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "Bc1cccc(C(=O)NCc2nc3ccc(Br)cc3s2)c1", "Cc1nc2c([nH]1)CN(C(=O)NCc1ccc(F)cc1)CC2", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "O=C(NCC1CCOCC1)Nc1cccc(Br)c1", "C[C@@H]1Cc2cc(NC(=O)COc3ccccc3)ccc2O1", "C[NH+]1CCCN(c2ccc(NC(=O)c3ccccc3)cc2)CC1", "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1)c1ccc(F)cc1Cl", "Nc1cc(Cl)ccc1NC(=O)N1CCC[C@H](c2ccccc2)C1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "Nc1ccc(C(=O)Nc2ccc(F)c(N3CCCCC3)c2)cc1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)co1", "C[C@@H]1CCCCN1C(=O)Nc1ccc(F)cc1-c1ccccc1", "Cc1ccc(CNC(=O)c2ccc3nc(C)oc3c2)cc1", "Cc1cc(NC(=O)NCc2cccnc2)n(C)n1", "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)[nH]1", "Cn1ccc(NC(=O)N2CC[C@@H](c3ccc(Cl)cc3)C2)n1", "Cc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3Cl)cc2)cn1", "Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "Cc1ccc(CNC(=O)c2cc3ccc(N)cc3s2)cc1", "O=C(NCc1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1", "Cc1ccc(CC(=O)NCc2cccc3cn[nH]c23)cc1", "Nc1ccc(CNc2ccc(-c3ccc(F)cc3)cc2)cc1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "Nc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "Cc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2c2ccccc2)c(Br)c1", "O=c1[nH]c2ccc1cc2", "Nc1ncccc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(c1ccc(O)cc1)N1CCC[C@@H](Nc2ccccc2Cl)C1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)o1", "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)C1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "CCc1ccc(C(=O)NCc2cccc(I)c2)s1", "O=C(Nc1ccc(Cl)cn1)N1CCO[C@H](c2ccccc2F)C1", "C[C@@H]1Cc2cc(C(=O)NCC[NH+]3CCCCC3)ccc2O1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "Cc1nc2c(s1)CN(C(=O)NCc1ccc(Br)cc1)CC2", "Cc1ccc(NC2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NCc1nc2ccc(F)cc2s1)c1ccc(I)cc1", "CCNC(=O)Nc1ccc(-c2noc(C)n2)cc1", "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)C1", "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1F", "O=C(Nc1nc2ccccc2s1)N1CCC[C@@H]1c1ccccc1", "C[C@H]1CCCC[C@@H]1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "COc1ccc(CNC(=O)c2ccc(O)s2)cc1", "C[C@@H](CC(=O)NCc1ccc(Cl)cc1)c1ccc(F)cc1", "CC[NH+]1CCC[C@@H]1CNC(=O)c1ccc(N)nc1", "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(C)c1", "C[NH+]1CCN(c2ccc(NC(=O)Cc3ccccc3)cc2)CC1", "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(CC(F)(F)F)CC1", "O=C(N[C@@H]1CC[NH2+]C[C@@H]1c1ccc(F)cc1F)c1ccccc1", "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "Cc1nc2cc(C(=O)N[C@@H]3CC[NH+](C(C)C)C3)ccc2o1", "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "Cc1ccc(Cl)c(NC(=O)N2CCC[C@H](c3ccccc3)C2)c1", "O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1cccc(Cl)c1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "C[C@@H](C(=O)NCc1cccc(F)c1F)c1ccc(Br)cc1", "NC(=O)c1ccc(NCc2nc3ccc(Cl)cc3s2)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "CCNc1ccc(C(=O)Nc2nnc(C)s2)cc1", "O=C(NCc1ccc(Cl)cn1)c1cc2ccc(Cl)cc2[nH]1", "C[C@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "Oc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1"], "t_gen": 35.331, "t_surrogate": 0.0, "t_oracle": 35.331, "t_ddpp": 4.155, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 175, "cumulative_ddpp_steps": 350, "wall_sec": 275.696, "elapsed_sec": 39.487}
{"epoch": 7, "f_star": -0.2631872296333313, "n_oracle_calls": 992, "epoch_fa_scores": [-1.3446744680404663, -0.7537468671798706, -1.481917381286621, -0.8932899236679077, -0.914469301700592, -0.5368941426277161, -0.8796013593673706, -1.256572961807251, -0.339096337556839, -0.3848595917224884, -0.8868148326873779, -0.9417540431022644, -1.1329669952392578, -0.7243658304214478, -0.9203428030014038, -1.1283504962921143, -1.0975309610366821, -1.8159735202789307, -0.9000133275985718, -1.2443686723709106, -0.38995859026908875, -0.6063865423202515, -0.9337851405143738, -1.042502760887146, -1.336057424545288, -0.6691813468933105, -0.882148265838623, -1.558666706085205, -0.8871579170227051, -0.7629448771476746, -0.8873894214630127, -0.900965690612793, -0.7105318307876587, -1.0149075984954834, -1.2127245664596558, -1.076395034790039, -0.7900316119194031, -1.2203251123428345, -0.7567504048347473, -0.9395545125007629, -0.7944739460945129, -0.9124308824539185, -1.0326024293899536, -1.475250005722046, -0.743287205696106, -0.8109248280525208, -0.9584792852401733, -0.9999035000801086, -0.9148627519607544, -1.5318858623504639, -0.7086286544799805, -1.034866213798523, -0.9338805675506592, -0.8247120380401611, -0.7873191833496094, -1.100677490234375, -1.64622163772583, -1.2590171098709106, -0.8382842540740967, -0.8419166803359985, -1.2130677700042725, -0.828484058380127, -0.7839372158050537, -0.8225084543228149, -0.6195407509803772, -0.9063873291015625, -1.2122727632522583, -0.9719552397727966, -0.981696367263794, -0.9957082867622375, -1.158868670463562, -1.0552353858947754, -0.6581223607063293, -0.8209047913551331, -1.0615220069885254, -0.9162188768386841, -0.9308637380599976, -0.9453093409538269, -0.7184122204780579, -0.8333065509796143, -1.0375713109970093, -0.5260956287384033, -1.2197420597076416, -0.8214119076728821, -1.5534765720367432, -1.077985167503357, -1.1956650018692017, -1.2038311958312988, -1.0302289724349976, -0.9931646585464478, -0.7929562330245972, -0.7467959523200989, -0.9246556758880615, -0.7013950347900391, -0.8864037990570068, -0.7451006174087524, -0.8171314597129822, -0.9226476550102234, -1.2703824043273926, -1.184583067893982, -0.27951136231422424, -0.9069392681121826, -0.8341816663742065, -0.7211573123931885, -0.879917323589325, -0.9279565215110779, -0.956049382686615, -1.1066079139709473, -0.8784204125404358, -0.9980598092079163, -0.6224066019058228, -1.0028048753738403, -0.7348352670669556, -0.6010030508041382, -0.7232022881507874, -1.002709150314331, -0.47507283091545105, -0.5413866639137268, -0.706698477268219, -0.6775802373886108, -0.8764528632164001, -0.9655386805534363, -1.0072416067123413, -0.8764349222183228], "epoch_fa_smiles": ["Oc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "C[C@@H](Cc1cc(Cl)ccc1Cl)NC(=O)c1cccc(Cl)c1", "c1ccc(CN2CCN(Cc3ccc4ccccc4c3)CC2)cc1", "O=C(N[C@@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccon1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "Cc1cccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)c1", "Cc1ncc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)[nH]1", "O=C(NCc1ccc(Cl)cc1)C(=O)c1ccc(F)cc1", "Clc1ccc(Cn2cc3ccccc3c2-c2ccc(Cl)c(Cl)c2)cc1", "COc1ccc(Cl)cc1C(=O)Nc1cc(Cl)c(Cl)cc1F", "O=C(NC[C@@H](O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1", "Clc1ccc(CNc2ccc(N3CC[NH2+]CC3)cc2)cc1Cl", "CCNC(=O)Nc1ccc(Cl)cc1-c1nn[n-]n1", "COc1ccc(Cl)cc1C(=O)Nc1nc2c(s1)CCCC2", "Fc1ccc(-c2cc(NCc3ccc(Cl)cc3)ncn2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "C[C@@H]1CCN(CC(=O)N(C)Cc2ccc(Cl)cc2)C1=O", "NCc1ccc(F)c(F)c1", "O=C(Nc1ccnn1-c1ccc(Cl)cc1)[C@H]1CC[C@@H](F)C1", "O=C(Cc1nc2ccccc2o1)NCc1ccc(Cl)cc1", "O=C(c1ccc(O)c(Cl)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2n[nH]nc2c1", "C[NH+]1CCC[C@@H](C(=O)Nc2ccc(Br)cc2C(N)=O)C1", "COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCO2", "CCOc1cc(Cl)ccc1NC(=O)C(C)(O)C(C)C", "O=C(NC1(c2ccc(Cl)cc2Cl)CC1)c1ccc(F)nc1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)nc1Cl", "O=C(COc1ccc(Cl)cc1)N[C@@H]1CC12CCCC2", "O=C(NC[C@@H](O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1", "O=C(NCc1ccc2[nH]ncc2c1)c1ccc(Cl)c(Cl)c1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nccn2c1", "O=C(NC[C@@H](O)c1ccc(F)c(F)c1)c1ccc(I)cc1", "O=C(NCc1ccc(Cl)c(Br)c1)c1ccc2[nH]ncc2c1", "Brc1ccc(-c2ccc(NCc3ccccc3)cc2)cc1Br", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1cccc(Br)c1", "C[NH+]1CCN(c2ccccc2CNc2ccc(I)cc2)CC1", "Cc1cccnc1NC(=O)c1cc(Cl)ccc1N1CCCCC1", "COc1ccc(C(=O)N2CCC(C)CC2)cc1N1CCOCC1", "CCC(NC(=O)c1ccc(Br)cc1)c1ccc(Cl)c(Cl)c1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2o1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2ncnn2c1", "Cc1ccc(CNC(=O)c2cc3cccnc3s2)cc1C", "Nc1cc(Cl)ccc1C(=O)N[C@@H]1CCO[C@@H](c2ccccc2)C1", "O=C(N[C@@H]1CCCOC1)C(=O)N1CCC[C@@H]1c1ccccc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "O=C(NCc1ccc2c(c1)CCN2)c1cc(F)ccc1Cl", "CC1(C)CC[NH+](CCNC(=O)c2ccc(F)c(Cl)c2)CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cn2ccccc2[nH+]1", "CC(=O)N1CCC[C@H](Nc2ccc(Br)cc2C(N)=O)C1", "COc1cc(Cl)ccc1CNC(=O)[C@H]1CCCO1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(C(F)(F)F)cc1", "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccc1", "O=C(Nc1ccc(F)cc1Cl)c1cccnc1N1CCOCC1", "O=C(NC[C@@H](O)c1ccc(Cl)c(Cl)c1)c1ccc(F)nc1", "C[NH+]1CC[C@@H](NC(=O)COc2ccc(Cl)c(Cl)c2)C1", "C[C@@H]1C[NH+](CC(=O)NCCCc2ccccc2)C[C@@H](C)O1", "C[NH+]1CCCN(C(=O)N[C@@H]2CCCC[C@@H]2c2ccccc2)CC1", "O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2sccc2c1", "O=C(NC[C@H]1CCC(F)(F)C1)c1ccc(Cl)c(Cl)c1", "Fc1ccc(NCc2ccc(N3CCOCC3)cc2)cc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)[C@@H]1CCC(F)(F)C1", "O=C(NC[C@H](O)c1ccc(Cl)c(Cl)c1)c1ccc(F)nc1", "CC(C)CNC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Clc1ccc(-c2noc(CNc3ccc(Br)cc3)n2)c(Cl)c1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ccccc2)CC1", "COc1cc(Cl)ccc1NC(=O)[C@H]1CCC2(CCCC2)C1", "CCOc1ccc(Br)cc1NC(=O)[C@H](C)C(F)(F)F", "Cc1ccc(CNC(=O)N2CC[NH+]3CCC[C@H]3C2)cc1F", "C[C@@H]1CN(C(=O)NCCc2ccc(Cl)c(Cl)c2)CCCO1", "O=C(Nc1ccc(F)cc1)C1(c2cccc(Cl)c2)CCC1", "C[C@@H]1CC[C@@H]([NH2+]CC(=O)Nc2ccc(Br)c(F)c2)C1", "Cn1nc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc1N", "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(F)c1", "Nc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "C[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(N)cc1F", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2o1", "C[C@H](O)CNC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Cc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)nn1C", "O=C(NCc1ccc(Cl)c(F)c1)N1CC[NH+]2CCC[C@H]2C1", "CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)c(O)c2)C1", "C[C@@H](NC(=O)c1ccc(Cl)cc1O)c1ccc(Cl)c(Cl)c1", "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(O)c2)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ncccc2o1", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(F)cc1", "O=C(NC[C@@H](O)Cc1ccc(Cl)c(Cl)c1)c1cccnc1", "Cc1cc(NCc2ccc(N3CCOCC3)cc2)ccc1Cl", "C[NH+]1CCC[C@@H](C(=O)Nc2ccc(F)cc2C(N)=O)C1", "CC(=O)c1cc(Cl)ccc1NC(=O)[C@H]1CCC[NH+](C)C1", "CC(C)C[NH+]1CCC(NC(=O)c2ccc(Cl)c(Cl)c2)CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cccc2csnc12", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2o1", "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC[C@@H]1c1nccs1", "O=C(Nc1ccccc1C(=O)[O-])c1ccc(Br)c(Cl)c1", "C[C@H]1C[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)c(Cl)c2)CC1", "CC[C@@H](C)C(=O)N[C@@H]1CCC[NH+]1Cc1ccc(Cl)c(Cl)c1", "O=C(N[C@@H]1CCN(c2ccc(Cl)c(Cl)c2)C1)c1cccs1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)C[C@@H]2C)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "Clc1ccc(C2CCCCC2NCc2ccccc2)cc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)[C@H]1CCC(F)(F)C1", "CC1(C)CN(C(=O)c2ccc(O)c(Cl)c2)CC[C@@H]1c1ccccc1", "O=C(NCc1ccc(F)c(Br)c1)[C@@H]1CCC(F)(F)C1", "Cc1cc(CNC(=O)c2ccc3nncn3c2)ccc1Cl", "COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)CCC2", "COc1ccc(F)cc1NC(=O)c1ccc2c(c1)CCO2", "Cc1ccc(C(=O)N[C@H](C)Cc2ccc(Cl)cc2Cl)cn1", "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nc2)c(F)c1", "O=C(NCc1ccc(Br)c(Cl)c1)c1cc2n(n1)CCCC2", "O=C([O-])[C@H]1CCCN(C(=O)Nc2ccc(F)c(F)c2)C1", "Cc1cc(C(=O)NCCc2ccc(F)cc2Cl)ccc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2n[nH]nc2c1", "O=C(NC[C@H](O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)nc1", "Fc1cc(CNC2CCN(c3ccccc3)CC2)ccc1Cl", "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(Cl)c3)CC2)cc1C", "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)cc1C", "Clc1ccc(-c2noc(C[NH+]3CCOC4(CCCCC4)C3)n2)cc1Cl", "O=C(NCCc1ccc(Cl)c(F)c1)c1ccc(Cl)cc1F", "C[C@@H](Cc1ccccc1F)NC(=O)c1ccc(N)c(Cl)c1", "Cc1cc(C(=O)NC[C@@H]2CCC(F)(F)C2)ccc1Cl", "Nc1cc(OCc2ccc(C(F)(F)F)cc2)ccc1Cl", "Cc1ccc(CNC(=O)c2ccc3[nH]cnc3c2)cc1Cl"], "t_gen": 35.127, "t_surrogate": 0.0, "t_oracle": 35.127, "t_ddpp": 4.607, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 200, "cumulative_ddpp_steps": 400, "wall_sec": 315.431, "elapsed_sec": 39.734}
{"epoch": 8, "f_star": -0.2631872296333313, "n_oracle_calls": 1116, "epoch_fa_scores": [-1.575514316558838, -0.8009013533592224, -1.2204382419586182, -1.1467809677124023, -1.070751428604126, -1.368733286857605, -1.0791373252868652, -1.0125951766967773, -1.334641933441162, -1.255297303199768, -1.0983200073242188, -1.2421011924743652, -1.0413380861282349, -0.844525933265686, -1.1201975345611572, -0.9824795722961426, -1.1367162466049194, -1.1404178142547607, -0.9701825380325317, -0.9933251738548279, -0.939826250076294, -1.2960184812545776, -0.6734812259674072, -0.8293046355247498, -0.5267860293388367, -0.9438735842704773, -1.1343790292739868, -0.9377740621566772, -1.0292809009552002, -0.9245172142982483, -1.105481505393982, -0.8667641282081604, -0.9647361636161804, -0.888150155544281, -1.5199527740478516, -0.8918810486793518, -1.3048980236053467, -1.3808513879776, -0.9899468421936035, -0.7880175709724426, -0.7769817113876343, -1.0476149320602417, -1.259394884109497, -0.5667974948883057, -1.2478625774383545, -1.0842010974884033, -1.1178840398788452, -0.4534507095813751, -1.1114929914474487, -0.9977041482925415, -1.201257348060608, -0.9631326794624329, -0.983234703540802, -0.8516823053359985, -1.169920802116394, -1.1584222316741943, -1.2413259744644165, -0.8236187100410461, -0.8201357126235962, -1.4202834367752075, -0.7958803772926331, -1.2270539999008179, -1.014494776725769, -1.0423269271850586, -1.0048186779022217, -0.8224208354949951, -0.9674049615859985, -0.6258420944213867, -0.9823632836341858, -1.0179758071899414, -0.7996798753738403, -1.0653127431869507, -0.9176848530769348, -1.5027581453323364, -1.0387159585952759, -0.8407212495803833, -1.0069435834884644, -0.8272147178649902, -1.0870697498321533, -1.4610282182693481, -1.218589186668396, -1.1115977764129639, -1.040231466293335, -0.8764264583587646, -1.0326863527297974, -0.7844852805137634, -1.35651695728302, -0.9096988439559937, -1.1791794300079346, -0.7666513323783875, -1.0401482582092285, -1.2672479152679443, -0.9579760432243347, -1.0393829345703125, -1.4022477865219116, -1.3200607299804688, -1.032985806465149, -1.6515402793884277, -1.101972222328186, -0.9433857798576355, -1.1830295324325562, -0.7033121585845947, -1.0960463285446167, -0.7645190954208374, -0.9343909025192261, -0.9892621636390686, -1.0830574035644531, -1.3254492282867432, -0.8907180428504944, -1.0437276363372803, -1.0202631950378418, -0.8434305787086487, -1.0168919563293457, -1.4693180322647095, -1.4119821786880493, -0.88106369972229, -1.2975815534591675, -0.9172777533531189, -0.7820436954498291, -0.8998475074768066, -1.202876091003418, -0.9872797727584839, -1.2395210266113281, -1.0817196369171143], "epoch_fa_smiles": ["COc1ccc(CNC(=O)c2ccc(C)s2)cc1", "Cc1ccc2nc(C(=O)NCc3csc(C)n3)ccc2c1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(Cc1cccc(Cl)c1)NCc1cc2ccccc2s1", "O=C(O)c1ccc(NC(=O)c2ccc(Cl)c(F)c2)cc1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "Cc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2o1", "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "CC[C@@H](C)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "[NH3+]CCCC(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3C)CC2)cc1", "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cn1", "C[NH+]1CCCC[C@H]1C(=O)N[C@@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "O=C(N[C@@H]1CCC[C@@H]1c1ccc(Cl)s1)c1ccc(F)cc1", "Cc1ccc(NC(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)cc1", "O=C(N[C@@H]1CC[NH+]2CCC[C@@H]2C1)c1cc(-c2ccccc2)n[nH]1", "O=C(NCCCCc1ccc(Cl)cc1)N1CC[NH+]2CCC[C@@H]2C1", "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "O=C(N[C@H]1CCc2nncn2C1)c1cc(-c2ccccc2)no1", "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "O=C(Nc1ccccc1Br)c1ccc(-c2ccc(F)cc2)cc1", "O=C(Cc1ccc(Cl)cc1)NC(=O)c1ccc(I)cc1", "Cc1ccc([N+](=O)[O-])c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "Cn1nnc2cc(C(=O)NCc3ccc(Cl)cc3)ccc21", "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)nc2c1", "O=C(Nc1nc(-c2ccccc2)cs1)N1CC[NH+]2CCC[C@@H]2C1", "Cc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2cccc(F)c2)C1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCOC[C@@H]1c1ccccc1", "Cn1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)n1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)n[nH]1", "Fc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1ccc2nc(CNC(=O)c3ccc(Cl)cc3)[nH]c2c1", "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "O=C(N[C@@H]1CCCN(c2cccc(F)c2)C1)c1ccccc1Cl", "Cc1ccc(C(=O)NCC(O)=NCCN2CCCCC2)cc1", "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "C[C@@H](NC(=O)c1ccc(O)cc1)[C@H](O)c1ccc(Cl)cc1", "C[C@H]1CCCC[C@H]1NC(=O)N[C@H]1CCCCC2(CCCC2)CC1", "Cc1cnc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)s1", "Cn1ncc(C(=O)Nc2nc(-c3cccc(Cl)c3)cs2)n1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "C[C@@H]1CN(c2ccc(F)cc2)CC[C@H]1NC(=O)c1ccccc1", "O=C(CNC(=O)c1ccc(Cl)cc1)c1cccc(Br)c1", "Cc1cc(C(=O)Nc2ccc(-c3nn[n-]n3)nc2)sc1Br", "O=C(NC1CC(O)C1)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "CC1CCN(C(=O)CNC(=O)c2ccc(I)cc2)CC1", "Cc1ccccc1-c1ccc(C(=O)NC2CC[NH+](C)CC2)cc1", "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(CNC(=O)c1cccc(Br)c1)c1ccc(Br)cc1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2[nH]1", "O=C(NC[C@@H](O)Cc1cccc(Cl)c1)c1ccc(Br)cn1", "O=C(Nc1ccccc1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1ccc(C(=O)NCc2cc3ccccc3[nH]2)cc1Cl", "Cn1cnc2ccc(CNC(=O)c3ccc(Cl)cn3)cc21", "CC1CCN(C(=O)NCc2ccc3c(c2)CCCC3)CC1", "Cc1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)s1", "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "Cc1nc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cs1", "O=C(Nc1ccc(-c2ccccc2)c(I)c1)c1ccccc1Cl", "Nc1ccc(C(=O)C(=O)NCc2ccc(Cl)cc2)cc1", "CC(C)C[NH+]1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "Cc1cnc(-c2ccc(C(=O)Nc3cnn(C)c3)cc2)s1", "Cn1cc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "C[NH+]1CC[C@@H](NC(=O)c2ccnn2-c2ccc(Cl)cc2)C1", "Cc1nc2ccc(NC(=O)Nc3ccc(N)cn3)cc2s1", "Nc1ccccc1C(=O)Nc1ccc(-c2cccc(Br)c2)cc1", "Cc1nc(-c2ccc(C(=O)Nc3nnc(C)s3)cc2)n[nH]1", "Cc1ccc(C(=O)N[C@H](C)Cc2ccc(Cl)cc2)c(F)c1", "CN1CCCC[C@H]1C(=O)N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1", "CCCC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2F)CC1", "Nc1ccc(NC(=O)[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "O=C(Nc1cnn(-c2ccc(Cl)c(Cl)c2)c1)[C@@H]1CCOC1", "O=C(CNC(=O)c1ccc(O)cc1)c1ccc(Cl)cc1", "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCNC2=O)cc1", "Cc1ccc2[nH]c(CNC(=O)c3ccc(Cl)cc3)nc2c1", "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1F", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "Cc1[nH+]cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)o1", "CCOc1ccc(C(=O)Nc2csc(C)n2)cc1", "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "Cn1cc(NC(=O)[C@@H]2CCN(c3cccc(F)c3)C2)cn1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n[nH]1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "Cc1ccccc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "CC(C)(O)CNC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "Cc1cccc(Nc2ccc(C(=O)N3CCCC[C@@H]3C)nn2)c1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)cn1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)[C@@H]1CCCC[C@@H]1O", "O=C(c1ccc(Cl)cc1)N1CCN(CCc2ccccc2)CC1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)co1", "O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccccc1", "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1", "Cc1ccc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)s1", "CC1CC[NH+](CCNC(=O)NC2CCCC2)CC1", "Cc1ccc(C)c(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c1", "Nc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1", "O=C(Nc1nnc(-c2ccc(Cl)s2)s1)c1ccc([O-])cc1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n[nH]1", "Cc1nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2[nH]1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cn1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "Cc1ccc(C[C@@H](O)CNC(=O)c2cccc(Br)c2)cc1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "Cc1ccccc1N1CCN(C(=O)N[C@@H]2CCC[C@@H](C)C2)CC1", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Br)cc3)C2)n[nH]1", "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "C[C@@H]1[NH2+]CCN(C(=O)Nc2ccccc2-c2ccccc2)[C@H]1C", "CC1(C)CC[C@@H](NC(=O)N[C@@H]2CCCC(F)(F)C2)C1", "O=C(NC[C@H]1CC2(CCC2)CCO1)c1ccc(F)c(O)c1", "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NCC(C)(C)C", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "Cc1cc(Cl)cc(CNC(=O)c2ccc3nc[nH]c3c2)c1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(F)cc1", "NC(=O)C[NH+]1CC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1", "O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)OCCO2", "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(F)cc1"], "t_gen": 36.138, "t_surrogate": 0.0, "t_oracle": 36.138, "t_ddpp": 4.855, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 225, "cumulative_ddpp_steps": 450, "wall_sec": 356.425, "elapsed_sec": 40.993}
{"epoch": 9, "f_star": -0.2631872296333313, "n_oracle_calls": 1240, "epoch_fa_scores": [-0.8823825716972351, -1.0264240503311157, -0.8590325117111206, -0.8571459054946899, -1.18082594871521, -1.1647435426712036, -0.9793897867202759, -0.9814122319221497, -1.2031618356704712, -1.131306529045105, -1.1681327819824219, -1.010336995124817, -0.9724202156066895, -1.5133968591690063, -0.8781059384346008, -0.8998816013336182, -1.180952787399292, -1.661204218864441, -0.6823625564575195, -1.0696167945861816, -0.9559651613235474, -1.2045788764953613, -1.2045005559921265, -0.8191043138504028, -0.964146614074707, -1.3581278324127197, -0.9740444421768188, -1.6540991067886353, -1.535658597946167, -0.811501681804657, -0.8705176115036011, -1.0783913135528564, -1.1681612730026245, -0.798917829990387, -0.45198166370391846, -0.9470454454421997, -0.9116849303245544, -1.4927663803100586, -0.7901460528373718, -1.2472712993621826, -0.9653834104537964, -1.6972395181655884, -0.9097293615341187, -0.8993855714797974, -1.1661078929901123, -1.5023077726364136, -0.9663881063461304, -0.8773677349090576, -0.8173472285270691, -0.7708488702774048, -0.4299675524234772, -0.9274159669876099, -0.930350124835968, -1.2168017625808716, -0.9939824938774109, -0.9654206037521362, -0.9121471047401428, -0.8358021378517151, -0.7801102995872498, -0.5225080847740173, -0.875187337398529, -0.9758670330047607, -1.0450644493103027, -0.39407944679260254, -0.695254385471344, -0.917064905166626, -0.7551303505897522, -1.6454823017120361, -0.9215631484985352, -0.7462149262428284, -1.2468743324279785, -0.862554669380188, -0.6711820363998413, -0.322480708360672, -0.8226968050003052, -0.429546982049942, -0.9438192248344421, -1.0857582092285156, -1.0797520875930786, -1.6493749618530273, -0.281207412481308, -0.27837371826171875, -1.1072776317596436, -0.8499807119369507, -0.734611451625824, -1.1757322549819946, -0.8164800405502319, -1.6343940496444702, -0.9335026144981384, -1.0040717124938965, -1.058470368385315, -1.1535946130752563, -0.8101781606674194, -1.0106120109558105, -1.217462182044983, -1.3953191041946411, -0.6332678198814392, -1.3020858764648438, -0.5464324951171875, -0.9896680116653442, -1.162054419517517, -0.8965500593185425, -0.9665632843971252, -1.156852126121521, -0.9811741709709167, -0.7679459452629089, -1.1150494813919067, -0.7853158116340637, -0.8208296895027161, -0.9204444885253906, -1.1404247283935547, -1.030053734779358, -0.8721269369125366, -1.2755502462387085, -0.7339504361152649, -1.2334407567977905, -0.9184219837188721, -0.821035623550415, -1.2267662286758423, -0.9521272778511047, -0.9534657597541809, -0.9000186920166016, -1.2787858247756958, -0.9447377324104309], "epoch_fa_smiles": ["O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "C[C@H]1CCC[C@H](C(=O)Nc2ccc(N3CC[NH2+]C[C@H]3C)cc2)C1", "Cc1ncccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccccc1Br)N1CCN(Cc2ccc(Cl)cc2)CC1", "C[C@H]1CC(=O)N(c2ccc(C(=O)NC3CCCCC3)cc2)C1", "Cc1cn2ccc(C(=O)NCc3ccc(O)cc3)cc2n1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "CC1(C)CC[C@H]1C(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)cc1", "O=C(Nc1ccc(-c2cccs2)cc1)c1cnc2ccccn12", "O=C(N[C@@H]1CCO[C@@H]1c1cccc(F)c1)c1ccc(Cl)s1", "Cc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1", "O=C(Nc1ccc(C2CCCCC2)cc1)c1ccc(Cl)cc1Cl", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)cn1", "C[C@@]1(c2ccc(Cl)cc2)CC[C@@H](NC(=O)c2ccsn2)C1", "C[NH+]1CCC[C@H](NC(=O)NCC2CCOCC2)C1", "CC(C)c1nc(C(=O)N2CCN(CC(F)(F)F)CC2)cs1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc1", "O=C(COc1ccccc1Cl)N1CCC[C@@H](c2ccccc2)C1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)cc1", "Nc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccccc1C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "O=C1C[C@H](NC(=O)c2cccc(-c3ccccc3)c2)CCN1", "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)s2)CC1", "Cc1cnc(N2CCN(C=O)CC2)s1", "CC(=O)c1ccc(NC(=O)C[NH+]2CCC(C)CC2)cc1", "Clc1ccc(CNc2nccnc2-c2ccc(Cl)cc2)cc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "CN(C)C1CCN(C(=O)N2CCN(c3ccccc3)CC2)CC1", "O=C(c1ccc(Cl)cc1I)N1CCC(Cc2ccccc2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1cccnc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(C(=O)N1CCN(Cc2ccccc2)CC1)N1CCCC1", "Cc1nc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2s1", "O=C(NCc1ccc(F)cc1F)N[C@@H]1CCSC1", "O=C(NCc1cccc(F)c1)c1cc2ccc(Cl)cc2[nH]1", "O=C1CCCN1c1cccc(Cl)c1", "Cc1cc(Cl)ccc1C(=O)N[C@H](C)Cc1ccc(Cl)cc1", "Cc1cnc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cn1", "O=C(NC1CCCCCC1)N1CCC(c2ccc(F)cc2)CC1", "Cc1ccc(CN2CCC(Oc3cccc(C)c3)CC2)cc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "Cc1cc(Cl)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "C[C@H]1C[NH2+]CC[C@H]1NC(=O)[C@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(N2CCN(C(=O)c3cc(C)nc4cccnc34)CC2)cc1", "CC(O)=Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)cc1", "O=C(c1ccc(F)cc1)N1CCN(CCN2CCCCC2)CC1", "Nc1cccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c1", "Cc1ccc(NC(=O)c2ccccc2-c2ccccc2)c(C)n1", "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "CC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1", "O=C(c1ccc(F)cc1Cl)N1CCC(C[NH+]2CCCCC2)CC1", "CN1CCCc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc21", "Cc1cc(NC(=O)c2cncs2)nn1-c1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2o1", "Cc1ccc(NC(=O)C2CC[NH+](CCC(=O)[O-])CC2)c(Cl)c1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "O=C(Nc1ccc(Br)cc1Cl)N1CCO[C@@H](c2ccccc2)C1", "O=C(N[C@H]1CCCC[C@@H]1c1ccc(Cl)cc1Cl)c1ccccc1", "C[NH+]1CCC(NC(=O)NCC2CCCCC2)CC1", "O=C(Nc1nc2ccccc2[nH]1)c1ccc(-n2nccn2)cc1", "CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1", "N#Cc1ccc(NC(=O)c2ccc(-n3cncn3)cc2)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "Cc1nc([C@@H]2CCCN(C(=O)Nc3ccc(Cl)s3)C2)n[nH]1", "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CCC([C@@H]2CCC[C@H]2NC(=O)c2ccc(Cl)s2)CC1", "Cc1cccc(N2CCN(C(=O)c3cc(C)c(F)cc3Cl)CC2)c1", "CC(C)C1CC[NH+](C2CCN(C(=O)N3CCCCC3)CC2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "Cc1cc(Cl)ccc1C(=O)N[C@@H]1CCO[C@H](c2ccccc2)C1", "O=C(NCCCC[NH+]1CCCCC1)Nc1ccccn1", "O=C(c1ccc2c(c1)CCCC2)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1nc2ccc(C(=O)N3CCN(c4ccc(F)cc4C)CC3)cc2[nH]1", "CC(=O)N1CCN(C(=O)c2nc(-c3ccccc3)no2)CC1", "Cc1[nH+]cc(CN2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "O=C(c1cc2ccccc2o1)N1CCN(c2ccc3c(c2)CCC3)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)c1", "C[C@@H]1CCC[C@H]1S(=O)(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cc1)N1CCNCC1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)n1", "Cc1ccc(C(=O)Nc2cccc(N3CCSCC3)c2)c([NH3+])c1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1", "O=C(NC1CCN(c2ccccc2Cl)CC1)N1CCC[C@@H](F)C1", "Cc1ncsc1C(=O)N1CCN(C(=O)Cc2cccs2)CC1", "Cc1ccccc1NC(=O)N1CCO[C@H](c2ccc(Cl)cc2)C1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2cccc(Cl)c2)cn1", "Nc1nccnc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "CCc1nnc(N2CCN(C(=O)c3ccc(C)cc3C)CC2)s1", "CC(=O)N1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1", "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)C1", "NC(=O)c1ccc(Cl)cc1NC(=O)c1ccc(Cl)cc1", "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)s2)CC1", "CC(C)CS(=O)(=O)N1CC[NH+](Cc2ccc3c(c2)CCC3)CC1", "O=C(c1cccc(F)c1Cl)N1CCN(Cc2ccccc2)CC1", "C[NH+]1CCC2(CCCN(C(=O)[C@@H]3CCCN3c3ccccc3F)C2)CC1", "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C(Nc1nc2ccccc2s1)c1csc(-c2ccccc2)n1", "O=C(Cc1ccc2c(c1)OCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cn1", "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "Cn1cc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cn1", "O=C(NC1CCN(c2ccccc2F)CC1)c1cccc(Br)c1", "Cc1cc(CNc2ccc(-c3ccccc3)cc2)ccc1N", "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "Sc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "O=C(N[C@@H]1CCCC[C@@H]1F)N1CCC(c2ccc(Cl)cc2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cn1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "Nc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "CC(=O)NC1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1", "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1"], "t_gen": 36.136, "t_surrogate": 0.0, "t_oracle": 36.136, "t_ddpp": 4.606, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 250, "cumulative_ddpp_steps": 500, "wall_sec": 397.168, "elapsed_sec": 40.742}
{"epoch": 10, "f_star": -0.006113669369369745, "n_oracle_calls": 1364, "epoch_fa_scores": [-0.9066648483276367, -0.9259108901023865, -0.5331118702888489, -1.500751256942749, -0.7841746211051941, -0.8776071667671204, -0.5769641399383545, -1.0054190158843994, -1.0091463327407837, -0.831013023853302, -1.2370924949645996, -0.9828572273254395, -0.7636253833770752, -1.347517967224121, -1.2323698997497559, -0.31955671310424805, -1.3441786766052246, -0.8526455163955688, -1.1917544603347778, -1.0024993419647217, -1.5610761642456055, -1.2629599571228027, -1.141914963722229, -1.0455397367477417, -0.887915313243866, -1.0182337760925293, -1.125893473625183, -0.006113669369369745, -1.3303223848342896, -1.1166294813156128, -0.9579755067825317, -0.9853951334953308, -1.0548841953277588, -1.362112283706665, -1.2720779180526733, -0.7412248849868774, -0.8919927477836609, -1.1151981353759766, -1.2482575178146362, -0.8272226452827454, -1.3033267259597778, -0.9365777969360352, -0.2925703525543213, -0.52711021900177, -0.41727152466773987, -1.3248640298843384, -0.9125887155532837, -0.9541447758674622, -1.373615026473999, -0.9326900839805603, -1.532120704650879, -1.4922789335250854, -0.9291893839836121, -1.5485045909881592, -1.0547878742218018, -1.5240070819854736, -1.1201493740081787, -0.8549432158470154, -0.9641371369361877, -0.4948658049106598, -0.9660679697990417, -0.6752247214317322, -1.7328096628189087, -1.3051304817199707, -1.7760642766952515, -1.1898255348205566, -1.0806431770324707, -1.3953056335449219, -1.6598209142684937, -0.9512175917625427, -1.054612398147583, -0.48796674609184265, -1.6897001266479492, -0.8842639923095703, -1.2415971755981445, -0.9376919865608215, -0.4165268838405609, -0.6119627356529236, -0.8159592747688293, -1.0240960121154785, -0.9074503779411316, -1.1124669313430786, -0.8902595639228821, -0.8781768083572388, -0.8204415440559387, -1.3619378805160522, -1.6014137268066406, -1.361520528793335, -0.8510348200798035, -1.5159434080123901, -1.263718605041504, -0.955723226070404, -0.995752215385437, -0.9808096885681152, -1.288447618484497, -1.2388579845428467, -1.238389492034912, -0.8864189982414246, -1.2558319568634033, -1.123682975769043, -1.0852242708206177, -0.9711771011352539, -1.3209203481674194, -1.1995540857315063, -1.1112537384033203, -0.8215769529342651, -0.9112222194671631, -1.2587947845458984, -0.28518804907798767, -0.42300885915756226, -0.33213311433792114, -0.6000106930732727, -1.0319613218307495, -0.9106928706169128, -0.7138988375663757, -0.9226683378219604, -0.7081825733184814, -1.1397312879562378, -0.6994649767875671, -0.5721706748008728, -1.214349627494812, -0.9609836935997009, -1.2916899919509888, -0.9338048696517944], "epoch_fa_smiles": ["Cc1ccc2cc(C(=O)NCc3cccc(Br)c3)sc2c1", "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cs1", "Cc1cccc(N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)c1", "CCCCC(=O)N1CCC(c2ccc(NC(C)=O)cc2)CC1", "CC(O)=Nc1cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)ccc1Cl", "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1", "Cc1cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c2ccccc2n1", "NC(=O)c1ccc(NC(=O)c2ccc(N)c(Cl)c2)cc1", "C[NH+]1CC[C@@H](C(=O)Nc2ccnn2-c2ccc(Cl)cc2)C1", "O=C(c1ccccc1I)N1CCN(Cc2ccc(Cl)cc2)CC1", "COc1ccc(C(=O)NCc2nnc(C)s2)cc1", "[NH3+][C@@H]1CCC[C@@H](C(=O)NC2CC(c3ccc(Cl)cc3)C2)C1", "O=C(Nc1ncccc1F)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1", "C=CCC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "Cc1cnc2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cccc2n1", "Cc1ccc(C[C@H](O)CNC(=O)c2cccc(Cl)c2)cc1", "O=C(NCCCc1ccc(Cl)cc1Cl)c1cn2ccccc2[nH+]1", "O=C(NC1CCN(c2ccccc2)CC1)C1CC(F)(F)C1", "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)C1", "O=C(NCc1ccc(Cl)nc1)NC1CCCCC1", "O=C(Cc1ccc(Cl)cc1)NCc1ccc2nc[nH]c2c1", "O=C(N[C@@H]1CCN(c2ccc(F)cc2)C1=O)c1ccccc1", "O=C(Nc1ccc2[nH]ncc2c1)c1nccn1-c1ccccc1", "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)nn1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2o1", "CC(C)(CC(=O)O)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Clc1ccc(CN2CCN(c3nc4cc(Cl)c(Cl)cc4s3)CC2)cc1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "O=C(CCOc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1", "O=C(CCc1ccc[nH]1)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1ccc(N2CCC(NCc3cccc(Cl)c3)CC2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCC[NH+](C2CCCCC2)C1", "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "Cc1nc2c(s1)CN(C(=O)C[NH+]1CCN(c3ccc(Cl)cc3)CC1)CC2", "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(C[C@@H]2CCCC[NH+]2Cc2ccc(Cl)cc2)cc1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "O=C(NCc1ccc(Cl)nc1)c1cn2cc(Cl)ccc2[nH+]1", "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "[NH3+][C@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "C[NH+]1CCC2(CCN(C(=O)NCC3CCCCC3)C2)CC1", "Oc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Nc1cc(-c2ccccc2)nc(NCc2ccc(F)cc2)n1", "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "C[C@H](Oc1ccc(F)cc1)C(=O)Nc1cc(Cl)ccc1Cl", "O=C1CN(c2ccc(C(=O)Nc3ccccc3)cc2)CCN1", "O=C(C[NH+]1CCc2sccc2C1)NCc1ccc(Cl)cc1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cn1", "O=C(N1CC[C@@H](C2CCOCC2)C1)N1CCOC[C@@H]1c1ccc(Cl)cc1", "O=C(c1cc(F)c(F)c(F)c1)N1CCOC[C@H]1c1cccc(Cl)c1", "Cc1nc(CNC(=O)c2ccc3[nH]c(=O)[nH]c3c2)cs1", "Cc1nc(C)c(C(=O)Nc2ccc(-c3ccccc3N)cc2)s1", "CC(C)(NC(=O)c1ccccc1)C(=O)[O-]", "Cc1ccc(CNC(=O)Cc2ccc3[nH]cnc3c2)cc1", "CN1CCN(c2ccccc2)C1=O", "C[NH+]1CCC(n2ccc(C(=O)NCCC(C)(C)C)n2)CC1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "[NH3+][C@@H]1CCC[C@@H](NC(=O)NCc2ccccc2)C1", "O=C(Nc1ccc(Cl)cc1)C1CC(c2ccc(Br)cc2)C1", "O=C(N[C@@H]1CCN(c2nc3ccccc3s2)C1)[C@@H]1CCCCO1", "Clc1cccc(-c2csc(NCc3ccc(Cl)cc3Cl)n2)c1", "O=C(NCc1ccc(O)cc1)Nc1ccccc1", "Clc1ccc(CNc2cc(-c3ccc(Cl)cc3)ncn2)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccccc1S)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2n1", "C[C@H](C(=O)N1CCN(C(=O)c2cccc(Cl)c2)CC1)C(F)(F)F", "CC(O)=Nc1cccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c1", "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)c1cccc(-c2ccccc2)c1", "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(F)c1", "Cc1cccnc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "CCN1CCN(C(=O)c2cncnc2-c2ccc(F)cc2)CC1", "Cc1ccc(NCc2ccccc2-c2ccc(F)cc2)cc1", "CSc1ccc(NC(=O)CCOc2ccccc2)cc1", "Cc1ccc(NC(=O)CCc2nc(-c3ccccc3)no2)cc1", "O=C(N[C@@H]1CC[NH2+]C[C@@H]1c1ccc(Cl)cc1)c1ccccc1Cl", "C[C@H]1C[C@H](NC(=O)CCCCc2ccc(Cl)cc2)CCO1", "C[C@H]1CCCCN(C(=O)NC2CCN(c3ccccc3)CC2)C1", "[NH3+][C@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "Cc1cn(-c2cccc(F)c2)nc1NCc1ccc(F)cc1", "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NCC1CCCCC1)Nc1ccc(Cl)nn1", "CC(C)C(Cc1ccccc1)NC(=O)c1ccc(Br)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cn1cc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "[NH3+][C@@H](CC(=O)NCc1ccc(O)cn1)c1ccc(Cl)cc1", "C[NH+]1CCN(c2ccc(NCc3ccc(Br)cc3)cc2)CC1", "C[C@@H]1Cc2cc(CNC(=O)[C@@H]3CCC[NH2+][C@H]3C)ccc2O1", "Cc1ccc(NC(=O)c2ccc(-c3ccccc3Cl)nn2)cc1", "Cc1nc(C2(NC(=O)c3ccc(Cl)cc3)CCCC2)n[nH]1", "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)nc2)cc1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CC[NH2+]C[C@H]1c1ccc(Cl)cc1", "Cc1ccc2ccc(C(=O)N3CCCC[C@H]3c3ccc(Cl)cc3)nc2c1", "Cc1ccc(C(=O)N2CCc3nc(-c4ccc(Cl)cc4)ncc3C2)cc1", "Cc1cc(C)nc(N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)n1", "COc1ccccc1C(=O)N1CC[NH2+]C[C@@H]1c1ccc(Cl)cc1", "O=C(Nc1ccccc1Cl)N1CCCC[C@@H]1c1ccc(Cl)cc1", "Cc1nc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c(C)s1", "Cc1ncccc1NC(=O)N1CCCC[C@@H]1c1ccc(Cl)cc1", "[NH3+]C[C@H]1CCCCN1C(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "Fc1ccc(C[C@H]2CCCC[NH+]2Cc2ccc(Cl)cc2)cc1", "Cc1ncncc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1", "O=C(c1ccc2[nH]c(=O)[nH]c2c1)N1CCCC[C@@H]1c1ccc(Cl)cc1", "CC(=O)N[C@@H]1CCCCN1C(=O)Cc1ccc(Cl)cc1", "Cc1ccc(C(=O)N2CCCC[C@@H]2Cc2cccc(Br)c2)cn1", "COc1ccc(C(=O)NCc2ccc(Br)s2)cn1", "O=C(NCc1ccc(Cl)cc1)c1cn2cc(Br)ccc2[nH+]1"], "t_gen": 36.226, "t_surrogate": 0.0, "t_oracle": 36.226, "t_ddpp": 4.118, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 275, "cumulative_ddpp_steps": 550, "wall_sec": 437.512, "elapsed_sec": 40.344}
{"epoch": 11, "f_star": -0.006113669369369745, "n_oracle_calls": 1488, "epoch_fa_scores": [-1.2792189121246338, -0.880204975605011, -1.055072546005249, -0.6859554052352905, -1.1891629695892334, -0.8203102946281433, -0.9341161251068115, -0.9457573890686035, -0.7417225241661072, -0.8879967927932739, -0.6981738209724426, -0.8411943912506104, -1.4294910430908203, -0.8981992602348328, -0.9656431674957275, -0.9430447220802307, -0.7919663786888123, -1.0178850889205933, -1.0820555686950684, -1.2692204713821411, -0.9738520979881287, -1.675858974456787, -1.3485095500946045, -0.8786045908927917, -1.081986904144287, -0.9714525938034058, -0.8499448895454407, -1.1846086978912354, -0.6285827159881592, -0.9319211840629578, -0.47996705770492554, -1.5420026779174805, -0.9089868068695068, -0.9380531907081604, -1.0159168243408203, -0.7146194577217102, -1.5287539958953857, -1.023445963859558, -1.1010209321975708, -1.173856258392334, -0.6064424514770508, -0.8473170399665833, -1.2539678812026978, -1.1162439584732056, -0.6365319490432739, -1.5206966400146484, -0.7974454164505005, -0.44091668725013733, -1.6859382390975952, -0.7658665776252747, -1.0904972553253174, -0.38671132922172546, -1.0297791957855225, -0.8750367164611816, -1.3578689098358154, -1.044960618019104, -0.8378219604492188, -1.220798134803772, -1.0712295770645142, -1.521934151649475, -0.7307406663894653, -0.5482249855995178, -1.2142025232315063, -1.0635793209075928, -0.628623366355896, -0.6944782733917236, -1.0565751791000366, -0.46885210275650024, -1.2756072282791138, -1.3417627811431885, -0.49796262383461, -1.4200936555862427, -0.47082430124282837, -0.9447327852249146, -1.8607295751571655, -1.075722575187683, -1.1444928646087646, -0.871376633644104, -0.32960617542266846, -1.4431774616241455, -0.5674482583999634, -1.2012015581130981, -1.2225391864776611, -0.07050766050815582, -0.7953894138336182, -0.968311607837677, -1.0378655195236206, -1.0931015014648438, -0.9145892262458801, -1.4820573329925537, -0.7775020003318787, -1.0286062955856323, -1.1014336347579956, -0.6778891086578369, -1.0491795539855957, -1.1510957479476929, -0.8639395833015442, -0.18510866165161133, -0.5224056243896484, -0.4535231292247772, -0.16706688702106476, -1.0341099500656128, -0.4960688054561615, -0.4789227247238159, -0.6991894841194153, -0.7204425930976868, -0.48817867040634155, -0.9388951063156128, -0.9022817611694336, -0.4561988413333893, -0.8064723014831543, -0.968329131603241, -0.33983221650123596, -0.9793561697006226, -0.7995578050613403, -0.7520279288291931, -0.45956069231033325, -0.532285749912262, -0.47547537088394165, -0.1670781821012497, -1.053148627281189, -0.9530038833618164, -1.1017041206359863, -0.35019856691360474], "epoch_fa_smiles": ["CC1(C)C[C@H](CNC(=O)c2ccc(Br)cc2)C[C@H]1O", "O=C(Nc1ccc(Cl)cc1F)c1cccc(N2CCCCC2)c1", "O=C(Nc1cccc(Cl)c1)N1CC[C@@H]1c1ccc(Cl)cc1", "Clc1ccc(CNc2nnc(Cl)nc2-c2ccccc2)cc1", "Cc1ccc(NC(=O)c2ccc(C(N)=O)cc2)cc1C", "C[C@H]1CCCC[C@H]1NC(=O)N1CCCC[C@H]1c1ccc(Cl)cc1", "Cc1n[nH]c(=NC(=O)c2ccc(CNC(C)C)cc2)s1", "O=C(c1cc(Cl)ccc1F)N1CCN(Cc2ccccc2)CC1", "Cc1ccc(-c2cccc(C(=O)N3CC[C@@H]([NH3+])C(C)(C)C3)n2)cc1", "Cc1cc(CNC(=O)c2cc3ccccc3s2)ccc1Cl", "Cc1noc(C2CCN(C(=O)Nc3nnc(C)s3)CC2)n1", "O=C(Nc1cccc(Cl)c1)N1CCN(c2ccccc2Br)CC1", "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "O=C(c1cc(Cl)ccc1F)N1CCN(Cc2ccccc2)CC1", "Cc1cc(NC(=O)c2cccs2)n(-c2ccc(Cl)cc2)n1", "C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nc1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(NCC(=O)N1CCc2ccccc21)c1ccc(F)cc1", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nn1", "NC(=O)c1ccc(Cl)c(Cl)c1", "Cc1cccc(CNC(=O)c2ccc3c(c2)OCCO3)n1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Br)cn2)CC1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "C[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1F", "O=C(Nc1ccc(N2CCOC2=O)cc1)c1cccc(Cl)c1", "Cc1cc(NC(=O)c2cccc(Br)c2C)n(CC(C)C)n1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "Cc1ccccc1C(=O)N[C@H](C)c1cc(Cl)c(F)c(Cl)c1", "CC1(C)CC[NH+](CCCNC(=O)c2ccc([NH3+])cc2)CC1", "O=C(NCc1ccc(Cl)c(F)c1)c1ccc2nc[nH]c2c1", "O=C(N[C@H]1CCCC[C@@H]1O)c1ccc(-c2ccc(Cl)cc2)nc1", "O=C(NCc1ccc(F)c(O)c1)c1ccc2[nH]ncc2c1", "Cc1ccc2nc(C(=O)N3C[C@H](O)C[C@H]3CC(C)(C)C)ccc2c1", "CC(C)(C)C(=O)NCc1ccc(N2CCCOCC2)cc1", "Nc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "CC(C)C(=O)N(C)CC(=O)Nc1cccc2[nH]cnc12", "Cn1ccc(C(=O)Nc2cn(C)nc2C(C)(C)C)c1", "O=C(Nc1cccc2nsnc12)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(c2ccccc2Cl)C1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "O=C([C@@H]1CCCC[C@@H]1O)N1CC[NH+](Cc2cccc(F)c2)CC1", "CC(C)(C)c1nc(C(=O)Nc2nc3ccccc3s2)cs1", "CC(C)[C@]1(C)CCN(C(=O)c2cccs2)C1", "O=C(NCc1cccc(Cl)c1)c1cc2ccc(Cl)cc2s1", "Cc1cc(C(=O)N2CC[NH2+]C[C@H]2c2ccc(Cl)cc2)c2ccccc2n1", "O=C1CCCN1c1ccc(Cl)cc1", "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)N2CCCC[C@@H]2CN2CCNC2=O)cc1", "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nc2ccccn2c1CNC(=O)c1ccc(O)cc1", "CC(C)c1nn(C)cc1C(=O)N1CCN(C(=O)O)CC1", "CC1(C)CN(C(=O)NCc2ccc(Cl)cc2)CC1O", "COc1ccc(C(=O)N2CCC(c3ccc(C)cc3)CC2)cn1", "Cc1cc(CNC(=O)c2cnc3[nH]ccc3c2)ccc1Br", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "Cc1cc(C(=O)N2CC[C@@]3(CC[NH+](CC4=CCCCCC4)C3)C2)n[nH]1", "NC(=O)c1ccc(Cl)c(Cl)c1", "Cc1c(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cnn1C", "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "CC1(C)C[C@H](NC(=O)Nc2cccc(Cl)c2)C[C@H]1[NH3+]", "CC[C@@H](C(=O)NCc1ccc(C)nc1)c1ccc(Br)cc1", "O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(Cl)cn1", "Cc1nsc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)n1", "C[C@H]1CCCC[C@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "Cc1ccc2nc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2c1", "Cc1ccc(NC(=O)c2ccc(C(=O)O)cc2)cc1C", "O=C(NC1CC[S+]([O-])CC1)c1ccc(-c2ccccn2)cc1", "Cc1c(C(=O)N2CC[C@@H](O)C(C)(C)C2)cnn1-c1ccc(Cl)cc1", "CC(C)CN(C)C(=O)Nc1ccc(C(C)C)cc1", "O=C(c1ccc2nccc(O)c2c1)N1CCCC[C@@H]1c1ccc(Cl)cc1", "CC[C@H](CCCNC(=O)c1ccncc1N)c1ccc(Br)cc1", "CC(=O)N1CCC(C)(C)CC1", "C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Cl)nc2)C1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(c1ccc2[nH]ncc2c1)N1CC[NH+](Cc2nccs2)CC1", "O=C(c1ccc2nc(Cl)ccc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)(O)CNC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "C[C@@H]1CN(C(=O)c2ccc(F)cc2F)CC[NH+]1[C@@H]1CCC(C)(C)C1", "CSc1ccc(C(=O)N[C@H]2CC[NH+](C)C3(CCC3)C2)cc1", "CC(C)CCNC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)cs1", "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCCCC1", "O=C(N[C@H]1C[C@H](c2cccc(Cl)c2)C1)c1ccc(F)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "CN=C(O)CN1CCC(C(=O)Nc2ccc(Cl)cc2C)CC1", "CS(=O)(=O)CCNC(=O)c1ccc(N2CCSCC2)cc1", "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)CN1C[C@H](C(=O)Nc2ccc(Cl)nc2)CC1=O", "Cc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "CC1(C)CN(C(=O)c2ccc(F)cc2)CC[C@H]1c1ccc(Cl)cc1", "O=C(O)N1CCN(C(=O)c2cccc(-c3nn[n-]n3)c2)CC1", "Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2cccc(Cl)c2)n[nH]1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cn[nH]n2)CC1", "O=C(c1ccc(Cl)cc1)N1CCc2nc(-c3ccc(Cl)cc3)ncc2C1", "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)N[C@@H]1CCCC[C@H]1[NH3+]", "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1ccc(Br)cc1)N1CCc2nc(-c3ccc(Cl)cc3)ncc2C1", "O=C(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCOC2(CCCCC2)C1", "CC1(C)CN(C(=O)c2ccc(Cl)cn2)CC[C@H]1c1ccc(Cl)cc1", "O=C(c1cc(O)c2ccccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "CC1(C)CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(Cl)cc1", "C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nn1", "Cc1cnc2ccc(C(=O)N3CCCC[C@H]3c3ccc(F)cc3)cc2n1", "Cc1ccccc1SC1CCN(C(=O)c2ccc(F)cc2)CC1", "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "Cc1ccc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1C", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1cnc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc1", "Cc1cc(NC(=O)N2C[C@H]3CCCC[C@@H]3C2)n(C(C)C)n1", "CC(C)c1nn(C)cc1C(=O)N[C@H]1CC[NH+]2CCC[C@@H]2C1", "Cc1ccc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)nc2c1", "Cc1ccc2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2n1", "CC1(C)CN(C(=O)c2ccc(Br)cn2)CC[C@@H]1c1ccc(Cl)cc1", "O=C(c1ccc(Br)cc1)N1CCc2nc(-c3ccc(Cl)cc3)ncc2C1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cn1", "Cc1cnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2n1"], "t_gen": 36.045, "t_surrogate": 0.0, "t_oracle": 36.045, "t_ddpp": 5.393, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 300, "cumulative_ddpp_steps": 600, "wall_sec": 478.951, "elapsed_sec": 41.438}
{"epoch": 12, "f_star": -0.006113669369369745, "n_oracle_calls": 1612, "epoch_fa_scores": [-0.8237027525901794, -1.1441607475280762, -1.070002794265747, -0.9019569158554077, -0.8869659304618835, -1.7271705865859985, -0.24071826040744781, -0.7111943960189819, -1.0012547969818115, -1.3936222791671753, -0.8740226626396179, -0.9157429337501526, -0.7742886543273926, -0.7491032481193542, -0.017059145495295525, -0.9643275141716003, -0.7401937246322632, -0.6077689528465271, -0.936286985874176, -0.914076030254364, -0.8333286643028259, -1.0198042392730713, -0.8562592267990112, -0.8077804446220398, -1.1763523817062378, -1.0818285942077637, -0.4577459990978241, -1.0144299268722534, -0.7215235233306885, -1.3035132884979248, -0.5781933069229126, -0.7064704298973083, -0.7052074074745178, -1.0741603374481201, -1.4124367237091064, -1.1216572523117065, -0.919625997543335, -0.7175268530845642, -1.229386568069458, -0.7808062434196472, -0.7305748462677002, -0.6013773679733276, -0.9147165417671204, -1.1798115968704224, -0.8830263614654541, -0.8706309199333191, -0.5280542969703674, -1.020021915435791, -0.83656907081604, -0.6369280815124512, -0.6886491179466248, -0.724127471446991, -1.1096160411834717, -1.1757217645645142, -0.6117948293685913, -0.8267924785614014, -0.8515343070030212, -1.4466431140899658, -0.6312367916107178, -1.1308183670043945, -0.9790266752243042, -0.8217050433158875, -1.3625531196594238, -0.8765579462051392, -0.47068557143211365, -0.37187352776527405, -0.8154401183128357, -1.126612901687622, -1.236112356185913, -1.132477045059204, -0.7811887860298157, -0.4220631718635559, -0.8602198362350464, -0.5662989616394043, -0.6273401975631714, -0.9347711801528931, -1.5991127490997314, -1.6195517778396606, -0.2651593089103699, -0.9987103939056396, -1.0921063423156738, -0.30610424280166626, -0.6935698986053467, -0.7894826531410217, -1.270573616027832, -1.6297324895858765, -1.0331240892410278, -0.9883108139038086, -1.0145890712738037, -0.41414281725883484, -1.2673780918121338, -0.7905949950218201, -0.7346992492675781, -0.7219724059104919, -0.9186809659004211, -0.8987336754798889, -1.6416372060775757, -0.774836540222168, -0.8390694260597229, -0.4531831443309784, -0.9011266827583313, -0.9015780687332153, -0.4927675724029541, -0.5176027417182922, -0.9530606865882874, -1.0176420211791992, -0.7433632016181946, -0.559985876083374, -0.9616090655326843, -0.8649908304214478, -0.9012261629104614, -1.0296269655227661, -0.7775688171386719, -0.7004685997962952, -0.6570335030555725, -0.8041006922721863, -1.0088070631027222, -0.8706775307655334, -0.9800495505332947, -0.813869297504425, -1.0607249736785889, -1.0356817245483398, -0.88429856300354, -0.11966399848461151], "epoch_fa_smiles": ["O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "Cc1cc(C(=O)N[C@@H]2CCO[C@H]2c2ccc(Cl)cc2)on1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccc(Cl)cc3)C2)cn1", "Nc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cn1cc(CC(=O)Nc2ccccc2)cn1", "Cc1nc(C)c(C(=O)NCc2cc(Cl)ccc2Cl)c(C)n1", "O=C(NC1CCN(c2cc(Cl)ccc2Cl)CC1)c1ccccn1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Cl)cc2)CC1", "O=C(Nc1ccc(-c2ccccc2)cc1)N1CC[S+]([O-])CC1", "Cc1csc(-c2ccc(NC(=O)c3cnn(C)n3)cc2)n1", "O=C(CCc1ccc(Cl)cc1)NCc1ccc(F)cc1I", "C[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cc(Cl)ccc1Cl", "O=C(Nc1ccccn1)N1CCN(c2cc(Cl)ccc2Cl)CC1", "Cn1nnc2ccc(C(=O)N3CCN(c4cc(Cl)ccc4Cl)CC3)cc21", "O=C(NC1CCN(c2cccs2)CC1)c1ccc2sccc2c1", "Cc1cccc(C(=O)N[C@H]2C[C@H]2c2cc(Cl)ccc2Cl)c1", "O=C(Nc1cc(Cl)ccc1Cl)C1CCN(c2ncccn2)CC1", "Cn1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)n1", "Clc1ccc(OCc2ccnc(-c3ccc(Cl)cc3)n2)cc1", "O=C(NCc1cc(Cl)ccc1Cl)c1ccc2c(c1)CCO2", "O=C(NCc1cc(Cl)ccc1O)c1ccc2c(c1)CCN2", "C[C@@H](C[NH+]1CCN(C)CC1)NC(=O)c1cc(Cl)ccc1Cl", "O=C(Nc1cc(Cl)ccc1F)N1CCN(c2ccccn2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N[C@@H]1CCS(=O)(=O)C1", "O=C(Nc1ccc(Cl)cn1)c1ccc(N2CCCC2=O)cc1", "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(Cl)cc2Cl)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "O=C(Nc1nc(-c2cccs2)cs1)c1ccc(Cl)c(Cl)c1", "Nc1ccc(NC(=O)NCc2cccs2)c(Br)c1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "O=C(Nc1ccc(N2CCSCC2)cc1)c1cc(Cl)ccc1Cl", "Fc1ccc(-c2nnc(CNc3cc(Cl)ccc3Cl)o2)cc1", "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "CN(C)CC(=O)Nc1ccc(N2CCCNC2=O)cc1", "Cn1ccc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "C[C@H](CNC(=O)c1cc(Cl)ccc1F)[NH+]1CCN(C)CC1", "O=C(NC1CCN(c2ccccn2)CC1)c1cc(Cl)ccc1Cl", "O=C(N[C@@H]1CCO[C@H](c2ccc(Cl)cc2)C1)c1ccccc1O", "O=C(Nc1ccc(Cl)cc1Cl)N1CCCC[C@@H]1c1ccccc1", "O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1Cl", "O=C(NCc1cc(Cl)ccc1Cl)c1ccc2c(n1)CCC2", "O=C(Nc1ccc(-c2cc(Cl)ccc2Cl)cc1)c1ccccc1", "CC(C)(C)NC(=O)c1cc(Cl)ccc1Cl", "Cc1ccc(C[C@@H](C)NC(=O)c2cc(Cl)ccc2Cl)cc1", "CC(C)(C)[C@@H]1CN(C(=O)Nc2cc(Br)ccc2Cl)CCO1", "Nc1nnc(SCc2ccc(Cl)cc2Cl)n1-c1ccccc1", "O=C(CCOc1cc(Cl)ccc1Cl)Nc1ccc(Cl)cc1", "O=C(N[C@H]1CCCN(c2cc(Cl)ccc2Cl)C1)c1ccccc1", "O=C(NC1CCN(c2cc(Cl)ccc2Cl)CC1)c1cnccn1", "Clc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "O=C(NC1(c2c(Cl)cccc2Cl)CC1)c1ccc(F)cc1", "O=C(NC1CN(c2ccc(F)cc2)C1)c1cccc(F)c1", "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "O=C(NCc1cc(Cl)ccc1Cl)c1cnc2c(c1)CCC2", "O=C(NC1CCN(c2ccccc2)CC1)c1cc(Cl)ccc1Cl", "Clc1ccc(CNc2nc(Cl)cnc2-c2ccccc2)cc1", "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "O=C(NC1CCN(c2cc(Cl)ccc2Cl)CC1)c1cccnn1", "O=C(NC[C@H]1CCS(=O)(=O)C1)c1cc(Cl)ccc1Cl", "Cc1ccc(C)c(OCC(=O)Nc2cc(Cl)ccc2F)c1", "O=C(Nc1cc(Cl)ccc1Cl)N1CCC(c2ccccc2)CC1", "COc1ccc(CNCc2cc(Cl)ccc2Cl)cc1", "O=C(c1ccccc1)N1CCN(Cc2cc(Cl)ccc2Cl)CC1", "Cc1ccc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2n1", "O=C(N1CCN(c2ccc(Cl)cc2)CC1)N1CCc2ccc(Cl)cc2C1", "Cc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "Cc1ccc(CNc2ccc(-c3ccc(C)cc3)nn2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "CC(=O)N(C)C[NH+]1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1", "O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ncccc1O", "C[C@@H](C(=O)NCc1ccc(Cl)cc1Cl)c1ccc(F)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(OCc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)cc1", "C[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(Cl)ccc1Cl", "O=C(NC[C@@H]1CC[NH2+]C1)c1cccc(C2CC2)c1", "COc1ccc(CNC(=O)[C@H]2CC[NH+](C)C2)cc1", "CCc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)s1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(CCOc1ccc(F)cc1)Nc1cc(Cl)ccc1Cl", "O=C1CCCN(S(=O)(=O)c2ccc(Cl)cc2Cl)CCN1c1ccc(Cl)cc1", "Clc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "CCN1CCN(C(=O)c2ccc(N3CCC3=O)c(Cl)c2)CC1", "NC(=O)[C@@H](C(=O)NCc1cccs1)c1ccc(F)cc1", "Cc1ccccc1NC(=O)C[NH2+]Cc1cccs1", "c1ccc([C@@H]2CCC[C@@H]2[NH2+]CCCn2nnc3ccccc32)cc1", "Nc1ccc(Cl)cc1CC(=O)Nc1ccc(C2CC2)cc1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1cc(F)ccc1F", "Clc1ccc(CNc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "CCOc1ccc(NCc2ccc(Cl)cc2Cl)cc1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)cc1", "O=C(NC1CCN(c2cc(Cl)ccc2Cl)CC1)c1ccccn1", "C[C@H](Cc1cc(Cl)ccc1Cl)NC(=O)c1ccc(Br)cc1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Br)ccc1F", "O=C(NC1CCN(c2ccccc2)CC1)c1cc(Cl)ccc1F", "CC(=O)Nc1ccc(CSc2ccccc2)cc1", "N#CCCSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1", "O=C(NC1CCN(c2cc(Cl)ccc2Cl)CC1)c1ccccc1", "Cn1nnnc1-c1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl", "O=C(NCc1cc(Cl)ccc1Cl)c1ccc2c(c1)OCO2", "Cc1c(NC(=O)c2cc(Cl)ccc2Cl)nnn1-c1ccccc1", "Cc1ncccc1C(=O)N[C@H]1CCN(c2cc(Cl)ccc2Cl)C1", "Clc1ccc(Cl)c(CNCc2ccc3c(c2)OCCCO3)c1", "Cn1ccc(NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)n1", "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccn2)CC1", "O=C(Cc1cc(Cl)ccc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(Nc1ccc2c(c1)OCO2)Nc1cc(Cl)ccc1Cl", "Cc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(c2ccccn2)C1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(Cl)ccc1Cl", "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(Cl)c1", "O=C(NC1CCOCC1)c1ccc(-c2cc(Cl)ccc2Cl)nc1", "CC(C)(C)N1CCC(NC(=O)c2cc(Cl)ccc2Cl)CC1", "C[NH+]1CCC[C@@H](C(=O)N[C@@H]2C[C@@H]2c2cc(Cl)ccc2Cl)C1", "O=C(Nc1cc(Cl)ccc1Cl)c1ccc(N2CCOCC2)nc1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1", "Nc1ccc(Cl)cc1C(=O)NC1CCN(c2ccccn2)CC1", "O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cc1Cl)N1CCN(c2nnc3n2CCCC3)CC1"], "t_gen": 34.909, "t_surrogate": 0.0, "t_oracle": 34.909, "t_ddpp": 4.024, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 325, "cumulative_ddpp_steps": 650, "wall_sec": 517.886, "elapsed_sec": 38.934}
{"epoch": 13, "f_star": -0.006113669369369745, "n_oracle_calls": 1736, "epoch_fa_scores": [-1.3431395292282104, -0.9095712900161743, -1.1164300441741943, -1.2439591884613037, -1.3214085102081299, -0.8150264620780945, -1.3829492330551147, -0.9207151532173157, -1.5451765060424805, -0.898174524307251, -0.920998215675354, -1.015215516090393, -0.9653878211975098, -1.0084882974624634, -1.4534159898757935, -0.9045414328575134, -0.32569560408592224, -0.943107008934021, -0.45328420400619507, -0.6336418986320496, -0.8431011438369751, -0.8184892535209656, -1.022811770439148, -0.9176260232925415, -0.7525758147239685, -1.428283452987671, -1.0396124124526978, -0.8553886413574219, -0.8195866942405701, -0.9121314287185669, -1.4073350429534912, -1.5936830043792725, -0.7120300531387329, -0.9725010991096497, -1.3424910306930542, -0.27262112498283386, -0.964148759841919, -1.0280126333236694, -0.7959266304969788, -0.6187156438827515, -0.7824453115463257, -0.8430281281471252, -0.7544477581977844, -1.040147066116333, -1.033270001411438, -0.6918559074401855, -0.07066886126995087, -1.0395197868347168, -1.1800649166107178, -0.9405702948570251, -0.7777084112167358, -0.7231319546699524, -0.9036305546760559, -0.8236121535301208, -1.2085895538330078, -0.8704947233200073, -0.5028601288795471, -0.9119917750358582, -0.9987798929214478, -1.0071637630462646, -1.4031596183776855, -1.222044825553894, -1.306673526763916, -1.0362565517425537, -0.750442385673523, -0.8975828886032104, -1.0267844200134277, -1.1150562763214111, -1.2533129453659058, -1.0853036642074585, -1.0923144817352295, -0.7113213539123535, -1.0141702890396118, -0.8780041933059692, -0.9429187178611755, -0.8863241672515869, -0.543948233127594, -0.9091185927391052, -0.7203276753425598, -0.9834403395652771, -0.7669373154640198, -0.7096021771430969, -1.599183201789856, -0.6891502737998962, -1.5539110898971558, -0.7925669550895691, -0.8462157845497131, -0.3876498341560364, -0.7034152746200562, -0.4540172219276428, -0.2870146632194519, -0.6283689737319946, -0.9233506917953491, -0.9151614308357239, -1.2187813520431519, -0.6526417136192322, -1.2207632064819336, -0.807278573513031, -0.4741345942020416, -0.46929243206977844, -0.6392884850502014, -0.6514270901679993, -0.8007940053939819, -1.0016000270843506, -0.932452917098999, -1.2924375534057617, -0.8962310552597046, -0.9144797921180725, -0.9687085151672363, -0.9331391453742981, -0.3201258182525635, -0.8614727854728699, -0.3286418914794922, -0.9055575728416443, -0.31685301661491394, -0.3274909257888794, -1.0189191102981567, -1.0486176013946533, -1.1318961381912231, -1.0519341230392456, -0.9348658323287964, -1.3015109300613403, -0.884486973285675, -0.8373070955276489], "epoch_fa_smiles": ["O=C(NCc1ccccc1)C(=O)N1CCc2ccccc2C1", "O=C(NC1CCC(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2", "C[C@@H]1CCCCN(C(=O)NCc2ccc3c(c2)CCO3)C1", "Cc1nnc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)s1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cc1", "[NH3+]CC1CCN(C(=O)[C@@H]2CCCC[C@H]2c2ccc(Cl)cc2)CC1", "CCc1cccc(CNc2ccc(Cl)cc2OC)c1", "O=C(Nc1cc(F)ccc1Cl)N1CCN(c2ccccc2)CC1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "Nc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "O=C1COc2cc(C(=O)NC[C@@H]3CCC[NH2+]3)ccc2N1", "O=C1CCCN1c1cccc(CNc2ccc3n[nH]nc3c2)c1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "Nc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CCN(C(=O)c2ccc(F)c(F)c2)[C@H](c2ccc(Cl)cc2)C1", "O=C(C1CCc2ccccc2CC1)N1CCN(c2ccc(Cl)cc2)CC1", "Clc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "Cn1cc(NC(=O)N2CC[C@H](c3ccc(Cl)cc3)C2)cn1", "Cc1ncc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2s1", "O=C(NC[C@@H](O)Cc1cccc(F)c1)c1ccc(Br)cc1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1Cl", "Cc1nnn(-c2cccc(Cl)c2)c1NC(=O)c1ccc[nH]1", "O=C(NC[C@H](O)c1ccc(Cl)c(Cl)c1)c1cccc(Cl)c1", "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1", "CC(C)[C@@H]([NH3+])C(=O)N[C@@H]1CCC[NH+](Cc2ccccc2)C1", "CC(C)(N)CC(=O)NC1CC[NH+](Cc2ccccc2)CC1", "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(c2ncccc2Cl)C1", "O=C(Nc1ccc(Cl)nc1)c1cccc(N2CCCC2=O)c1", "Cc1cccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)c1", "Cc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2ncccc2n1", "Nc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(F)nc1", "O=C(N[C@@H]1CCCOC1)[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "O=C(NC1CCN(c2cccnn2)CC1)c1ccc(Cl)cc1Cl", "Nc1cc(F)ccc1C(=O)NC1CCN(c2ncccn2)CC1", "Cc1csc(N2CC[C@H](NC(=O)c3ccc(Cl)cn3)C2)n1", "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)N1CC[NH2+]CC1", "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(Cl)c1", "C[C@@H]1C[NH+](CCNC(=O)c2ccc(N)cc2Cl)C[C@@H](C)O1", "Nc1nnc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)s1", "O=C(c1c(Cl)cc(Cl)cc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "CC(C)(O)C[NH+]1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)n1", "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ncccn2)CC1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "Cc1nc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cs1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)N1CCCCCC1", "Cc1ncc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "C[C@H](NC(=O)c1ccc(F)cc1F)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "O=C(Nc1ccc2nnnn2c1)c1ccn(-c2ccccc2)n1", "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "Cc1cccc(C(=O)N[C@@]2(C)CC[NH+](C3CCCC3)C2)c1", "O=C(CN1CC[NH+]2CCC[C@H]2C1)NCc1ccc(Cl)cc1", "C[C@@H]1CCCN(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)C1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "Cn1cnc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)c1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "Cc1nc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)co1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ncccc1Br", "Cc1cncc(C(=O)N[C@H]2C[C@H](c3cccc(Cl)c3)C2)c1", "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cn2)CC1", "O=C(c1ccccc1)N1CCN(Cc2ccc(F)cc2Cl)CC1", "O=C(Nc1ccc(Cl)cc1F)N1CCCC[C@@H]1c1ccccc1", "O=C(NCCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl", "CC(=O)N1CCN(C(=O)Nc2ccc(Br)nc2)C[C@H]1C", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nncn2c1", "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "O=C(N[C@H]1CC[NH+](C2CCCC2)C1)c1ccc(Cl)c(Cl)c1", "Cc1sc2c(c1Cl)CN(C(=O)NCc1ccccc1)CC2", "COC(=O)NC1CCN(C(=O)c2ccccc2)CC1", "O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)c(Cl)c1", "O=C1Cc2cc(C(=O)NCC3CC=CC3)ccc2N1", "Clc1ccc(CNC2CCN(c3ccc(Cl)nn3)CC2)cc1", "O=C(c1ccc2c(c1)OCCCO2)N1CCC(c2ccc(Cl)cc2)CC1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "O=C(Nc1cnnn1-c1ccc(Cl)cc1)c1ccc(Cl)s1", "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Nc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc2ccccc12", "CCCc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nc3)CC2)cc1", "Nc1cccnc1C[NH+]1CCN(C(=O)c2cccc(F)c2)CC1", "C[NH+]1CCN(C2CCN(C(=O)NC3CCCCCC3)CC2)CC1", "Cc1nn(C)cc1C(=O)NC1CCN(c2ccccc2Cl)CC1", "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2)C1", "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "Cc1nc(C)c(NC(=O)N2CCN(c3ccccc3Cl)CC2)s1", "Cc1nc(C)c(C(=O)NC2CCN(c3ccccc3Cl)CC2)s1", "Cc1nn(C)cc1C(=O)NC1CCN(c2ccccc2Cl)CC1", "Cc1nsc(C)c1N1CC[C@@H](NC(=O)c2cnn(C)c2)C1", "O=C(N[C@H]1CCCCC1=O)c1csc(-c2ccc(Cl)cc2)n1", "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cn1", "CSc1ncccc1C(=O)NCc1nnc(C)s1", "Cc1ccc(CNc2ccccc2N2CCN(C)CC2)cc1", "Cc1ccc(C(=O)Nc2ccnn2C2CCCC2)cc1Cl", "Cc1ccc(C(=O)N[C@H]2CCC[C@@H]2c2cccc(Cl)c2)s1", "Cc1noc(C2CCN(C(=O)Nc3ccc(Cl)cc3)C2)n1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2cccc(Cl)c2)CC1", "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)CCN3)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1", "CC(C)CCC(=O)N1CCN(C(=O)c2ccc3c(c2)CCCC3)CC1", "O=C(c1ccc2ccc(Cl)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(c2ccc3ccc(Cl)cc3n2)CC1", "CC(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccccc2)CC1", "CC(c1ccc(O)cc1)N1CCN(C(=O)c2ccccn2)CC1", "COc1ccc(C(=O)N2CCC(c3ccc(C)cc3)CC2)cc1", "CC(C)[NH+]1CCN(C(=O)N2CCC[C@H](C(C)(C)C)C2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)[C@H]1CCC[C@H](F)C1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "Cn1cc(NC(=O)c2csc(-c3ccc(Br)cc3)n2)cn1"], "t_gen": 35.763, "t_surrogate": 0.0, "t_oracle": 35.763, "t_ddpp": 4.645, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 350, "cumulative_ddpp_steps": 700, "wall_sec": 558.294, "elapsed_sec": 40.408}
{"epoch": 14, "f_star": -0.006113669369369745, "n_oracle_calls": 1860, "epoch_fa_scores": [-0.9169442653656006, -0.9033792018890381, -0.9049710035324097, -0.9671045541763306, -0.6631975769996643, -1.2212616205215454, -0.9872967004776001, -1.105779767036438, -1.5737323760986328, -0.9576034545898438, -1.3560404777526855, -0.7160173654556274, -0.8954752087593079, -1.1565539836883545, -0.8672871589660645, -0.8765919804573059, -1.30833899974823, -0.7702533602714539, -0.9190170764923096, -1.0868698358535767, -0.47880324721336365, -1.02961266040802, -0.9005918502807617, -1.1845545768737793, -1.0820866823196411, -1.1652876138687134, -0.8516972064971924, -1.0509120225906372, -0.802081823348999, -0.9210164546966553, -0.9409892559051514, -1.5114260911941528, -0.7588838338851929, -0.9485980868339539, -0.64727383852005, -0.66196608543396, -0.9059897661209106, -0.7409760355949402, -0.9943660497665405, -0.8701040744781494, -0.7927427291870117, -0.9620067477226257, -1.0328081846237183, -1.4371047019958496, -1.1292219161987305, -1.0125423669815063, -0.7973485589027405, -1.286834478378296, -0.8493391275405884, -1.0579191446304321, -1.1105594635009766, -1.1754311323165894, -0.8919963836669922, -0.9364721179008484, -1.2104259729385376, -0.827992856502533, -0.9258641600608826, -0.8815324306488037, -1.4878413677215576, -1.1591261625289917, -0.7975497245788574, -0.827367901802063, -0.994587779045105, -0.6952398419380188, -0.8893964886665344, -0.8445249199867249, -0.9974526166915894, -1.2908103466033936, -0.8949014544487, -0.6438369750976562, -0.9944227337837219, -0.8273800015449524, -1.1480852365493774, -1.4236621856689453, -0.8948454260826111, -0.8918025493621826, -1.6123082637786865, -0.9117153286933899, -0.7115642428398132, -0.9200557470321655, -1.1624928712844849, -0.8209387063980103, -0.8331884145736694, -1.0795928239822388, -1.1229281425476074, -1.0102583169937134, -0.7647422552108765, -0.9633331894874573, -0.8691515326499939, -0.8838213086128235, -1.3333377838134766, -1.359795331954956, -0.8605024814605713, -0.6718982458114624, -1.0122257471084595, -1.1296532154083252, -0.7614650726318359, -0.9444253444671631, -1.0114887952804565, -1.1239867210388184, -0.7897099256515503, -0.7770091891288757, -0.8527814745903015, -0.8674811124801636, -0.7898207902908325, -0.5705471634864807, -0.9349932670593262, -0.9610190987586975, -0.7974487543106079, -0.8099550008773804, -1.036774754524231, -0.804436206817627, -1.4267897605895996, -1.2567639350891113, -0.9214536547660828, -0.9313578009605408, -1.4161429405212402, -0.7912278771400452, -1.219258427619934, -1.119615912437439, -1.3849793672561646, -0.9817094206809998, -0.8667363524436951, -1.300011157989502], "epoch_fa_smiles": ["Cc1ccc(N2CCC(NC(=O)c3ncccc3Cl)CC2)cc1", "[NH3+][C@H]1CCC[C@@H](NC(=O)[C@@H]2CCCN(c3ccc(Cl)cc3)C2)C1", "C[C@H]1C[NH+](C2CCCCC2)CC[C@@H]1C(=O)Nc1ccc(Cl)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "CC(C)C(=O)N1CCCC[C@@H]1NC(=O)c1ccc(F)cc1Cl", "CC(=O)N1CCCC(C)(NC(=O)c2ccc(Cl)cc2)C1", "CC(=O)N1CC[C@H](NC(=O)c2ccc(Cl)cc2)[C@H](C)C1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)nc1", "CC(C)(O)CCNC(=O)N1CCN(c2ccccn2)CC1", "Cn1cc(C(=O)NCC2CCOCC2)c2cc(Cl)ccc21", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "C[NH+]1CCCC[C@H]1C(=O)Nc1ccc(-c2ccc(Cl)cc2)nn1", "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "CN1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "C[C@@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1Cl", "C[C@H]1C[NH2+]CCN1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(Cc1cscn1)N1CCN(C(=O)c2ccccc2)CC1", "NN=C(O)c1cccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "O=C(NCCc1nc2ccccc2s1)c1cn2ccccc2[nH+]1", "C[C@@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(F)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc2n[nH]nc2c1", "Clc1ccc(-c2ccccc2NCc2cccc(Cl)c2)cc1", "Nc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)nn1", "Clc1ccc(CN2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "CC1(C(=O)N[C@H]2CCCN(c3ccc(Cl)cc3)C2)CCCCC1", "Cc1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1O", "Clc1cccc(-c2cc(NCc3ccc(Br)cc3)ncn2)c1", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)CCCN2", "O=C(NCc1ccc(Br)cc1Cl)c1ccc2c(c1)CCO2", "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(COC1CCCCC1)Nc1nc2ccc(Cl)cc2s1", "O=C1CCCN(C(=O)N[C@H]2CCCN(c3ccccc3)C2)C1", "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccc(Cl)cc2)nn1", "Cn1ncc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)n1", "Cc1ccccc1NC(=O)c1nn(-c2cccc(Cl)c2)nc1C", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccncn1", "Clc1ccc(CNc2ncccc2-c2ccc(Cl)cc2)cc1", "Clc1ccc(CNc2ncc(Br)nc2-c2ccccc2)cc1", "Cc1cc(NC(=O)N2CC[C@H]([NH+]3CCCC3)C2)ccc1Cl", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@H]2CCSC2)CC1", "CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)s1", "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "CC(C)CC(=O)N[C@@H]1CCC[NH+](Cc2ccc(Cl)cc2)C1", "CN1CC[C@@H](NC(=O)N2CCC(c3ccccc3)CC2)C1=O", "O=C(NC1CCCC1)N1CCC[C@@H]([NH+]2CC[NH+]3CCC[C@H]3C2)C1", "O=C(NCc1cccc(Cl)c1)c1cc2ccc(Cl)cc2s1", "O=C(c1ccccc1)N1CCC[NH+](Cc2ccc(Cl)cc2)CC1", "C[C@@H]1C[C@H](C)CN(C(=O)NCc2nc3ccccc3s2)C1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "Cc1nc(CC(=O)NCc2cccc3ccccc23)cs1", "Cc1ccc(NC(=O)[C@@H]2CCC[NH+](C)C2)c(C(=O)[O-])c1", "Nc1cc(Cl)ccc1C(=O)N1CCCC[C@@H]1c1ccccc1", "C[C@@H]1C[NH2+]CCN1C(=O)C1CC[NH+](Cc2ccc(Cl)cc2)CC1", "C[C@]1(C(=O)N2CCCC2)CC[NH+](Cc2ccc(F)cn2)C1", "C[C@H]1CCCN(c2nccc(SCc3ccc(Cl)cc3)n2)C1", "O=C(NCc1ccc(Cl)cn1)c1ccc2c(c1)CCCN2", "Cc1cccnc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "Cc1cccnc1CNC(=O)N[C@@H]1CC12CCC2", "CC(C)[C@H](C)C(=O)N1CCC(NC(=O)c2ccccc2)CC1", "O=C(NCc1ccc(Cl)cc1)c1cc2cc(Cl)ccc2s1", "Clc1ccc(CNc2nccc(-c3ccc(Cl)cc3)n2)cc1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "O=C(Cc1nc2ccccc2s1)NCc1cccc(Cl)c1", "Cc1cc(Cl)ccc1NC(=O)CCOc1ccc(Cl)cc1", "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1", "Clc1ccc(-c2ccc(CNc3cccc(Cl)c3)cn2)cc1", "Clc1ccc(CNc2nccc(-c3ccc(Cl)cc3)n2)cc1", "CC(C)(CO)[NH+]1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "NC(=O)C[NH+]1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)N[C@H](C)Cc2ccc(Cl)cc2)c(C)n1", "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "CC[NH+]1CC(CNC(=O)[C@@H]2CC23CCCCC3)C1", "Cc1cc(C(=O)NCc2ccc3ncnn3c2)ccc1F", "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@@H](C2CCCCC2)C1", "O=C(C1CC[NH+](Cc2ccc(F)cc2F)CC1)N1CCCCC1", "CC(C)(C)CN1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1ccccc1", "O=C(CCc1ccc(Cl)cc1Cl)NCc1ccc(Cl)nc1", "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "Fc1ccc(CNC2CCCCC2c2ccc(Cl)cc2)cc1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "CC[NH+]1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)nn2)CC1", "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1ccc(Cl)cc1", "O=C(NCc1ccc(F)nc1)c1cc2ccc(Cl)cc2[nH]1", "Fc1cccc(-c2ccc(NCc3ccc(Br)cc3)nn2)c1", "CCCCc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Br)cc1F", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(C2CCCCC2)CC1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "O=C([O-])c1ccc(C(=O)N2CC[C@@H]([NH+]3CCCCC3)C2)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)N1CC[NH+]2CCC[C@H]2C1", "O=C(CNC(=O)c1cc2ccccc2s1)c1cccc(Cl)c1", "C[NH+]1CCCC[C@@H]1C(=O)Nc1cc(Br)ccc1-c1ccccc1", "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "C[C@H]1CN(C(=O)NCc2ccc(Cl)cc2Cl)CC[NH+](C)C1", "Cc1ccc(CNC(=O)c2cc3cc(Cl)ccc3s2)nc1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1cc(F)cc(F)c1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(N[C@@H]1CCc2nncn2C1)c1csc(-c2ccccc2)n1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nsnc2c1", "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccn2)CC1", "O=C(N[C@@H]1CCN(c2nc3ccccc3s2)C1)c1ccccc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@@H](c2ccccc2)C1", "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccn2)CC1", "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "O=C(Nc1ccc(Cl)cc1Br)C1CCN(c2ccccc2)CC1", "O=C(N[C@@H]1CCCN(c2ccccc2)C1)[C@@H]1CC12CCOCC2", "C[C@H]1C[NH2+]CCN(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)C1", "C[C@H]1C[NH+](C2CCCCC2)CC[C@H]1NC(=O)c1ccc(Cl)cc1", "C[NH+]1CCC(NC(=O)N2CCCC[C@H]2c2ccc(Cl)cc2)CC1", "Cc1ccc(C[NH+]2CCC(Cc3ccc(Cl)cc3)CC2)cc1", "CC(C)C1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1", "CC[C@H](C)C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(Cc1nc2ccccc2[nH]1)NCc1ccc(Cl)cc1", "O=C(NCCCCc1ccc(Cl)cc1)c1ccc(F)nc1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "O=C1Cc2cc(C(=O)NCc3ccccn3)ccc2N1"], "t_gen": 36.056, "t_surrogate": 0.0, "t_oracle": 36.056, "t_ddpp": 4.233, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 375, "cumulative_ddpp_steps": 750, "wall_sec": 598.583, "elapsed_sec": 40.288}
{"epoch": 15, "f_star": -0.006113669369369745, "n_oracle_calls": 1984, "epoch_fa_scores": [-0.40610307455062866, -0.881096363067627, -1.3371553421020508, -0.5713885426521301, -1.0833426713943481, -1.1902639865875244, -0.20540973544120789, -1.1946431398391724, -0.7734168171882629, -0.9462885856628418, -1.4136768579483032, -0.683807373046875, -0.32707521319389343, -0.7192550301551819, -0.9731348156929016, -0.9882383346557617, -0.7391148209571838, -0.3301466107368469, -1.3947656154632568, -0.8118788599967957, -1.1735612154006958, -0.7253356575965881, -1.1418503522872925, -1.0921202898025513, -0.7874907851219177, -1.1334275007247925, -1.0199671983718872, -0.7380601167678833, -0.8418143391609192, -1.1068756580352783, -1.4678062200546265, -0.8457512259483337, -0.49956828355789185, -1.7837718725204468, -1.0340282917022705, -0.9812842607498169, -1.2660574913024902, -1.2850860357284546, -0.2036949247121811, -1.0445175170898438, -0.7986975312232971, -1.3582974672317505, -0.4487819969654083, -0.8037793636322021, -1.2787402868270874, -0.9702727794647217, -1.000981092453003, -1.22140371799469, -0.07804760336875916, -0.5589148998260498, -0.825517475605011, -0.7915059924125671, -0.5863271355628967, -0.9660665392875671, -0.6018638610839844, -1.0636942386627197, -1.0338692665100098, -1.0289170742034912, -1.6217868328094482, -0.6933568120002747, -1.4458633661270142, -0.49152305722236633, -0.9271417260169983, -0.37892577052116394, -0.6817148327827454, -1.0636717081069946, -1.0917562246322632, -0.6047802567481995, -0.9916781783103943, -0.9672507643699646, -0.12734687328338623, -0.8701643943786621, -0.8859766125679016, -0.9796801805496216, -0.904252827167511, -1.1085032224655151, -0.7376818060874939, -1.012971043586731, -0.9593983292579651, -0.6694874167442322, -0.769133985042572, -0.5538526177406311, -1.0311132669448853, -0.7879223823547363, -0.6349620819091797, -0.7931037545204163, -1.094525933265686, -0.7258108854293823, -0.5589138269424438, -0.8268877863883972, -1.2332600355148315, -0.9000300765037537, -1.2615453004837036, -0.22825628519058228, -0.8737192749977112, -1.8729910850524902, -1.3096526861190796, -1.0780055522918701, -1.2628448009490967, -1.2054029703140259, -0.8217772245407104, -0.6260535717010498, -0.9940411448478699, -0.9939793348312378, -0.89849454164505, -1.4291801452636719, -0.9126744866371155, -0.4714474380016327, -0.7579445242881775, -1.0067871809005737, -1.2204358577728271, -1.0698305368423462, -1.0662282705307007, -0.8499718308448792, -0.7946298122406006, -1.3010255098342896, -0.940474808216095, -0.13935977220535278, -1.094041109085083, -0.9437591433525085, -0.8774712681770325, -0.6744400858879089, -0.9435517191886902, -1.1002693176269531], "epoch_fa_smiles": ["O=C(Nc1nc(-c2ccccc2Cl)ns1)c1cc(Cl)ccc1F", "C[C@@H]1CCCC[C@H]1[NH+]1CCN(C(=O)Nc2ccc(Cl)cn2)CC1", "Cc1ccc(C(=O)C(=O)NCc2ccc(Cl)nc2)cc1", "Cc1cc(C(=O)Nc2ccc3c(c2)C[C@@H](C)C3)c2ccccc2n1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(Cc1ccccn1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "N#Cc1ccc(C(=O)N2CCN(c3cc(Cl)c(Cl)cc3Cl)CC2)cc1", "O=C(NCCc1ccc(Br)cc1)c1ccc2c(c1)CCN2", "Clc1ccc(N2CCC[C@H](C[NH2+]c3ccc(Cl)nn3)C2)cc1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(NCc1ccc(Cl)nc1)N1CCC2(CCOCC2)C1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC([NH+]2CCCCC2)CC1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)(C)NC(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "Cc1ccc(NC(=O)N2CCCC[C@@H]2c2ccc(Cl)cc2)cc1", "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1cccnc1Cl", "O=C(c1ccc(Cl)cc1)N1CCN(c2nccc3cc(Cl)ccc23)CC1", "CC(C)CC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C([C@H]1CCOc2ccccc21)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1cc(F)ccc1NC(=O)N1CCO[C@H](c2ccccc2)C1", "Cn1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(F)cc1", "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2)C1", "Cc1cc(Cl)ccc1NC(=O)N1CCC(C(C)(C)O)CC1", "O=C(CCc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1O", "Fc1ccc(CN2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(-c2nc[n-]n2)cc1)c1cc2ccccc2[nH]1", "O=C(Nc1ccncc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)nc1", "O=C1COc2ccc(C(=O)NCC3CCCC3)cc2N1", "O=C(c1ccc(Cl)nc1)N1CCC(Oc2ccccc2Cl)CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)N1CCc2nnnn2C1", "O=C1Nc2ccc(Cl)cc21", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(Cl)c1", "O=C(Nc1ccc(Cl)cn1)[C@H]1CCN(c2ccccc2)C1=O", "CC(=O)N1CCC(NC(=O)Cc2cccc(Cl)c2)CC1", "CCCCC(=O)NC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C(c1cc(Cl)c([O-])c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(NCc1cccc(Cl)c1)c1cc2cc(Cl)ccc2s1", "COc1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1Cl", "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "Cc1nc(N2CCCCC2)ccc1C(=O)Nc1ccc(Cl)cc1", "C[C@@H]1CCCN(C(=O)NC[C@@H](O)Cc2ccc(Br)cc2)C1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nn1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(C[NH+]2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "Cc1nc2ccc(C(=O)N3CCN(c4cc(Cl)ccc4Cl)CC3)cc2s1", "C[C@@H]1CN(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)C[C@H](C)O1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)nn1", "Cn1nccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "CC(C)(C)CNC(=O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(NCc2cnc(-c3ccc(Cl)cc3)nc2)cc1", "C[C@@H]1CCC[C@@H](NC(=O)NCc2ccccn2)C1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2n[nH]nc2c1", "C[C@@H]1CCCCN(C(=O)N[C@@H]2CCO[C@@H](c3ccccc3)C2)C1", "O=C(c1ccc(F)c(Cl)c1)N1CCN(c2ccc(O)c(Cl)c2)CC1", "CC(C)N1CCN(c2ccc(C(=O)N3CCCCC3)cn2)CC1", "O=C(c1ccc2ccc(F)cc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "O=C(Nc1ncccn1)[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "O=C(O)N1CCC(C(=O)N2CCN(C3CCCC3)CC2)CC1", "CCCn1nnnc1C1CCN(C(=O)c2ccc(I)cc2)CC1", "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2cccc(Cl)c2)CC1", "Cn1ccc(NC(=O)c2ccnn2-c2cccc(Cl)c2)n1", "Cn1c(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nc2cc(Cl)ccc21", "O=C(c1cc(Cl)ccc1Cl)N1CC[NH+](CC2CCOCC2)CC1", "[NH3+]CC1CCN(C(=O)[C@@H]2CCCC[C@@H]2c2ccc(Cl)cc2)CC1", "O=C(NC1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "O=C(Nc1cccc(N2CCOCC2)c1)c1ccc(Cl)cc1Cl", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "CC1CC(C)CN(c2ccc(C(=O)N3CC(C)OC(C)C3)nc2)C1", "CC(C)(O)C[NH+]1CCC2(CCN(C(=O)c3cccc(Cl)n3)CC2)C1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "Cc1nnc(NC2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)c1nsc(N2CCN(C(=O)c3ccccc3Cl)CC2)n1", "NS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCOCC3)nc2)C1", "CC1(C)C[NH+](C2CCN(C(=O)c3cc(F)cc(Cl)c3)CC2)CCO1", "Cc1cc(CNc2ncccc2Cl)n(-c2ccc(Cl)cc2)n1", "Cc1noc(-c2cccc(CNc3cc(Cl)ccc3F)c2)n1", "Clc1ccc(N2CCC[C@H](NCc3cccc(Cl)c3)C2)cc1", "Cc1cnn(-c2ccccc2Cl)c1NCc1ccc(N)nc1", "Cn1ccnc1C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)cc3)C2)s1", "C[C@@H]1CCCC[NH+](CC(=O)N[C@@H](C)c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1", "Cn1ccc(C(=O)N2CC[C@H](Oc3ccc(Cl)cc3)C2)n1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "C[NH+]1CCCC[C@@H]1C(N)=O", "CC(C)CC(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Clc1ccc(NC[C@@H]2CCCCN2c2ccc(Cl)cc2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "C[C@@H](CC(=O)NCc1ccc(F)cc1)c1ccc(Cl)cc1", "O=C(NC[C@@H](O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCO2", "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1", "CN1CCCc2cc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)ccc21", "CC[NH+]1CCC([NH+]2CCN(C(=O)c3ccc(Cl)nn3)CC2)CC1", "CC[NH+]1CCN(C(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "Cc1cccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)n1", "Cn1nccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1cccc(F)c1", "Cc1ccc(NC(=O)N2CCN(C(C)(C)C)CC2)c(F)c1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "C[NH+](C)C1CC[NH+](C2CCN(C(=O)c3ccccc3)CC2)CC1", "Cc1nc([C@@H]2CCCN2C(=O)Nc2cccc(F)c2)n[nH]1", "CC[C@H]1CCCCN1C(=O)Nc1ccc2c(c1)C(=O)N(C)C2", "COc1ccc(N2CCN(C(=O)c3scnc3C)CC2)cc1Cl", "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)nc3)CC2)cc1", "Cc1cc(C)nc(N[C@@H]2CCC[NH+](Cc3ccccc3)C2)n1"], "t_gen": 35.544, "t_surrogate": 0.0, "t_oracle": 35.544, "t_ddpp": 4.659, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 400, "cumulative_ddpp_steps": 800, "wall_sec": 638.787, "elapsed_sec": 40.204}
{"epoch": 16, "f_star": -0.006113669369369745, "n_oracle_calls": 2108, "epoch_fa_scores": [-0.7682070732116699, -0.7724886536598206, -0.9128443002700806, -1.2327795028686523, -0.7988677024841309, -1.5349823236465454, -0.743515133857727, -0.9952819347381592, -0.614895761013031, -1.9363571405410767, -1.0958857536315918, -0.7656349539756775, -0.7533575296401978, -0.7600619792938232, -0.6160454750061035, -0.9215897917747498, -1.280397891998291, -1.0224798917770386, -0.36737319827079773, -0.5884079337120056, -0.8215513229370117, -0.7302271723747253, -1.2497013807296753, -0.8641929626464844, -1.109559416770935, -1.0125056505203247, -0.6855695247650146, -1.2187726497650146, -0.9671024084091187, -0.7969465255737305, -0.9835771322250366, -1.5043832063674927, -1.0378813743591309, -0.7849976420402527, -1.3299798965454102, -0.46799564361572266, -0.7719315886497498, -1.1648882627487183, -0.9387536644935608, -1.99967622756958, -0.892436683177948, -1.107235312461853, -0.6244194507598877, -0.8243029713630676, -1.0074132680892944, -1.0571931600570679, -0.8781298995018005, -1.2650549411773682, -0.7551636695861816, -0.6952409744262695, -1.1162590980529785, -0.7599989771842957, -0.47640612721443176, -0.812770426273346, -0.7016727924346924, -0.9174743294715881, -0.7786716818809509, -0.7100990414619446, -1.621329426765442, -1.1262651681900024, -0.9845727682113647, -0.7246386408805847, -0.9494429230690002, -1.1144022941589355, -0.7005953788757324, -1.4381601810455322, -1.1192148923873901, -0.8847591876983643, -0.6957360506057739, -1.1292120218276978, -0.8123587369918823, -1.0865999460220337, -0.6862225532531738, -0.9647011756896973, -0.45163682103157043, -0.9207818508148193, -1.301889419555664, -0.734574019908905, -1.0279440879821777, -0.7977258563041687, -0.7479866743087769, -0.8872573971748352, -1.051098108291626, -0.8000502586364746, -1.0467808246612549, -0.9747551083564758, -1.0499086380004883, -0.35239002108573914, -0.9844951033592224, -1.0171204805374146, -0.7866290211677551, -0.9931804537773132, -0.7822926640510559, -0.729514479637146, -0.8481533527374268, -1.3215361833572388, -0.8646947741508484, -0.6924766898155212, -0.34870049357414246, -0.817857563495636, -1.4302845001220703, -1.2233332395553589, -0.8437595963478088, -1.1011162996292114, -1.1365231275558472, -1.284164547920227, -1.626076340675354, -1.2919669151306152, -1.1663950681686401, -0.8084101676940918, -0.7285972833633423, -0.8308457136154175, -1.0717252492904663, -0.8283960223197937, -0.8755778074264526, -1.0547115802764893, -1.199767827987671, -0.6257404685020447, -1.588240146636963, -1.131231665611267, -0.9283180236816406, -0.7520571947097778, -0.8788507580757141, -0.90776526927948], "epoch_fa_smiles": ["Cc1nnc(N2CC[C@H](NC(=O)[C@@H]3CCC[C@@H](C)C3)C2)s1", "Clc1ccccc1COc1cc(N2CC[NH+]3CCC[C@H]3C2)ncn1", "C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "O=C(Cc1ccc(Br)cc1)N[C@@H]1CCCC[C@H]1C(=O)[O-]", "Cn1cc(C(=O)Nc2n[nH]c(-c3ccc(Cl)cc3)n2)cn1", "O=S(=O)(CCc1ccccc1)NCc1ccc(Cl)cn1", "O=C(c1ccc(Cl)cc1Cl)N1CCC(Nc2ccccn2)CC1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)nn1", "Cc1nc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "Nc1ccc(Cl)cc1", "Cn1cc(NC(=O)[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "O=C(NCc1ccc(Cl)cc1)c1nc2ccc(Cl)cc2[nH]1", "Cc1ccccc1NC(=O)[C@H]1CCN(c2ccc(Cl)cc2Cl)C1", "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1ccccc1Cl", "O=C(N[C@H]1CC[NH2+]C[C@@H]1c1ccc(Cl)cc1)c1ccccc1F", "O=C(c1ccccc1)N1CC[NH+](CCc2ccc(Cl)cc2)CC1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC2CCCCC21", "O=C(Nc1ccccc1F)N1CC[C@H](c2ccc(Cl)cc2Cl)C1", "O=C(c1ccncc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cn1c(Cl)cnc1C(=O)NCc1ccc2c(c1)CCCC2", "O=C(NCc1csnn1)c1ccc(F)cc1F", "C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "Cn1ccc(C(=O)N2CCCC2Cc2ccc(Cl)cc2)n1", "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "CC(C)CNC(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)N2CCC[C@H]([NH+]3CCOCC3)C2)c(Cl)c1", "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2cncc(Cl)c2)CC1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(NC[C@H]1CCOC2(CCCC2)C1)c1ccc(Cl)cc1", "O=C(Nc1ccc(-c2ccccc2)nn1)N1CCCC[C@@H](F)C1", "O=C(Nc1ccc(F)cc1Cl)[C@H]1CCCC[NH+]1C1CCCCC1", "Cc1ccc(O[C@H]2CCN(C(=O)c3cnn(C)c3)C2)cc1", "O=C(Nc1ncccc1F)[C@@H]1CCN(c2ccc(Cl)cc2Cl)C1", "CC(C)[C@H]1CCC[NH+](CC(=O)Nc2ccc(Cl)cc2Cl)C1", "Cc1ccc(N2CCC(NC(=O)c3ncccc3O)CC2)cc1", "C[C@@H]1C[NH2+]CC[C@H]1C(=O)Nc1cccc(-c2ccc(Cl)cc2)c1", "Cc1ccc(Cl)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "Clc1ccc(C[NH2+][C@@H]2CCCN(c3ccc(Cl)cc3)C2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(c2ncccn2)C1", "O=C(Nc1ccccc1Cl)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1", "Cc1ccc2cc(CNC(=O)Cc3ccns3)ccc2n1", "O=C(N[C@H]1CCCC[C@H]1[NH+]1CCCC1)c1cc2cnccc2s1", "Cc1ccc(C(=O)NC[C@@H]2CCC3(CCCC3)O2)c(C)n1", "Cc1ncsc1C(=O)N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "CC(C)(C)CNC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2cn[nH]c2c1", "O=C(c1ccc2cc(F)ccc2n1)N1CCC(c2ccc(Cl)cc2)CC1", "CC(C)N1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)CC1", "Cc1nnc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)s1", "Cc1ncccc1C(=O)N1CCCC[C@H]1Cc1ccc(Cl)cc1", "Clc1ccc(N2CCC[C@H](CNc3ccc(Cl)nn3)C2)cc1", "Clc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "CC(C)(O)CNC(=O)CC1CCN(c2ccccc2)CC1", "CC(C)N1CCN(C(=O)C2CCCN(c3ccccc3)C2)CC1", "C[NH+]1CCC[C@H](NC(=O)[C@H]2CCCN(c3ccccc3Cl)C2)C1", "Cc1nccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)n1", "O=C(Nc1nc2ccccc2s1)[C@@H]1CCN(c2ccccc2)C1", "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@@H](c2ccccn2)C1", "c1cc(-c2nn[n-]n2)ccc1CNCc1cn[n-]n1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "C[C@@H]([NH3+])C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "Cc1nc(C[NH2+][C@H]2CCN(c3ccc(Cl)cc3)C2=O)cs1", "C[NH+]1CC[C@@H](C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)C1", "O=C(Nc1ncccn1)[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "O=C(Nc1cccc([O-])c1)N1CCCC[C@@H]1c1ccccc1Cl", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nn1", "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(N[C@H]1CCC2(CCC2)C1)c1ccc(N2CCOCC2)nc1", "O=C(Nc1ncccc1F)[C@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "Nc1cnc(NC2CCN(Cc3ccc(Cl)cc3)CC2)nc1", "Clc1cccc(OCc2noc(-c3ccc(Cl)cc3Cl)n2)c1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1cccnc1", "C[C@@H]1CCCC[C@H]1C(=O)NCc1ncc2c(n1)CCCC2", "O=C(N[C@@H]1CCC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(F)cc2s1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "O=C(N[C@H]1CCN(c2nc3ccccc3s2)C1)c1ccccc1", "c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCC(N2CCCCC2)CC1", "CC(C)(C)C(=O)N1CCN(c2nnc(-c3ccc(Cl)cc3)s2)CC1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cn1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCCN(c2ccccn2)C1", "[NH3+][C@H]1CCCN(c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)C1", "Cc1nc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)n(C)n1", "Clc1ccc(-c2ccnc(NCc3ccc(Cl)nc3)n2)cc1", "Cc1csc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)n1", "O=C([O-])CN1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "C[NH+]1CCC[C@H](C(=O)NCc2ncc3c(n2)CCCC3)C1", "O=C(N[C@@H]1CCCC[C@@H]1c1ccncc1)c1ccc(Cl)cc1Cl", "Cc1ncc(Cl)c(C(=O)NCCc2ccc(Cl)c(Cl)c2)n1", "CC1(C)C[NH2+]CC[C@@H](CNC(=O)c2ccc(Cl)cc2Cl)C1", "c1cncc(CNc2nnc(CC3CCCC3)s2)c1", "C[C@H]1CCCCN(C(=O)c2cccc(Nc3ccccc3)n2)C1", "CCc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "O=C(N[C@@H]1CCCC[C@@H]1c1ccccc1)C1CC(F)(F)C1", "COc1cccc(CNC(=O)c2cnc(Cl)s2)n1", "CCn1cnc(C(=O)NCc2ccc(Cl)cc2)n1", "Clc1ccc(CNc2ccc(Cl)cc2)cc1", "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "O=C(C[NH+]1CC[C@H](c2ccc(Cl)cc2)C1)Nc1nccs1", "Cc1nc([C@@H]2CCN(C(=O)Nc3ccc(Cl)cc3)C2)n[nH]1", "Cc1nccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nn(C)cc1C(=O)NCc1ccc(Cl)c(Cl)c1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1cccc(Cl)c1", "Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2N)cc1", "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)nn1", "O=C1CCCN1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C(Cc1ccccc1)NC1CCN(c2ccccc2Cl)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1nccnc1Cl", "CC(C)(O)CC(=O)NCc1ccc(N2CCOCC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "Cc1ccc(N2CCC(C(=O)Nc3ccccc3Cl)CC2)nn1", "CC1(C)CCC[C@H](C(=O)NCc2ccc(Cl)cc2Cl)CC1", "C[NH+]1CCC[C@H](C(=O)NC2CCN(c3ccccc3Cl)CC2)C1"], "t_gen": 36.062, "t_surrogate": 0.0, "t_oracle": 36.062, "t_ddpp": 4.792, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 425, "cumulative_ddpp_steps": 850, "wall_sec": 679.642, "elapsed_sec": 40.854}
{"epoch": 17, "f_star": -0.006113669369369745, "n_oracle_calls": 2232, "epoch_fa_scores": [-0.6988905668258667, -0.5010070204734802, -1.529789924621582, -0.6059513688087463, -0.6575536131858826, -1.0974631309509277, -1.0277864933013916, -0.6295048594474792, -1.3140987157821655, -0.9621711373329163, -1.3015773296356201, -0.950157105922699, -0.4520818591117859, -0.7262216806411743, -0.7454929947853088, -0.40960368514060974, -0.8934147357940674, -1.1322360038757324, -1.3135994672775269, -0.7973939776420593, -0.7115506529808044, -0.7231417894363403, -0.9993528127670288, -0.5673806071281433, -0.8432624936103821, -1.1988270282745361, -0.7242227792739868, -0.6354770064353943, -0.5903358459472656, -0.9466808438301086, -1.3864755630493164, -0.9739491939544678, -0.7879782915115356, -0.5547842979431152, -0.8574170470237732, -1.2498700618743896, -0.8653542399406433, -1.294234037399292, -0.4334659278392792, -0.6379219889640808, -0.6108343601226807, -0.5854810476303101, -0.738871693611145, -0.787712037563324, -0.9340789914131165, -0.9823999404907227, -0.9365564584732056, -0.6593310236930847, -1.1862530708312988, -1.3528462648391724, -0.7004712820053101, -0.8454216718673706, -1.247206211090088, -1.086052417755127, -0.6857678294181824, -0.8563573360443115, -0.7488546967506409, -1.2626380920410156, -0.7545531392097473, -0.9085455536842346, -0.7989559769630432, -0.7965455651283264, -0.45782536268234253, -0.9710667133331299, -0.8819940090179443, -1.6354728937149048, -0.7335778474807739, -1.0258766412734985, -0.8337613940238953, -0.7380043268203735, -0.7741878628730774, -0.9927757382392883, -0.6740243434906006, -0.8646364808082581, -0.8786274790763855, -0.6138332486152649, -0.8134639859199524, -1.132458209991455, -0.6994625329971313, -1.0950560569763184, -0.7962525486946106, -1.866111397743225, -0.9451196789741516, -0.6010196208953857, -0.8545046448707581, -0.9958153963088989, -1.3143359422683716, -0.7211708426475525, -1.3197671175003052, -0.8868095874786377, -1.2288548946380615, -1.1150546073913574, -0.8674913048744202, -0.7210847735404968, -0.7120599150657654, -0.7407050132751465, -0.6121524572372437, -0.8834679126739502, -0.813971757888794, -0.7676780223846436, -0.6281142830848694, -1.0313644409179688, -0.8817533254623413, -0.9791422486305237, -0.9029963612556458, -1.0615898370742798, -0.7164924144744873, -0.8003078103065491, -0.7116066217422485, -1.0116736888885498, -0.7472183704376221, -0.7189596891403198, -0.9731691479682922, -0.8892742991447449, -1.2134860754013062, -0.7257816791534424, -0.3433714210987091, -0.8730183243751526, -1.0979442596435547, -0.978725254535675, -1.0310662984848022, -0.5858747959136963, -0.4604302942752838, -1.2333190441131592], "epoch_fa_smiles": ["Nc1nc(NCc2ccc(N3CCCCC3)cc2)ncc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc2nnnn2c1", "Cn1cc(C(=O)Nc2cccc(Cl)c2)cn1", "Cn1ncc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)n1", "CC(C)[C@H]1CCCC[C@@H]1C(=O)Nc1nc2c(s1)CCCC2", "CC(=O)Nc1ccc(C(=O)N2C[C@H](C)C[C@H](C)C2)cn1", "CN1CCC(NC(=O)c2nc(-c3ccc(Cl)cc3)no2)C1", "Cc1cccc(CNC(=O)c2cnc3nc(C)sc3c2)n1", "Cc1cncc(NC(=O)C(=O)Nc2ccc(Cl)cc2)c1", "O=C(Cc1ccccn1)NC1CCN(c2ncccc2Cl)CC1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "Cc1ccnc(NC(=O)c2ccc(N3CCNC3=O)cc2)n1", "Fc1ccc(CNc2nc(-c3ccc(Cl)cc3)ns2)c(Cl)c1", "Clc1ccc(-c2ccnc(NCc3ccc(Cl)cn3)n2)cc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Clc1ccc(-c2noc(CNc3ccc(Cl)nn3)n2)c(Cl)c1", "O=C(Nc1cccc(-n2cnnn2)c1)c1ccc2nc[nH]c2c1", "C[C@H](CC(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)cc1", "C[C@@H]1CCCN(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)C1", "C[C@H]1C[C@@H](NC(=O)c2cccnc2-c2ccccc2Cl)CC[NH2+]1", "Cc1ncc(NC(=O)N2CCC[C@H](c3ccccn3)C2)c(C)n1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(NCc1ccc(F)cc1)c1cn2ccc(Br)cc2[nH+]1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "C[C@@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1F", "Cc1ccc(CNC(=O)C[C@@H](C)c2ccc(F)cc2)nn1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1", "Cc1nnc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)s1", "C[C@@H]1C[NH2+]CCN1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "CC(C)(C)C(=O)NCc1ncccc1Cl", "CC(=O)N1CCC(NC(=O)c2ccc(F)c(Cl)c2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ccccn2n1", "Cc1nnc(NC(=O)c2nsc(-c3ccc(Cl)cc3)n2)s1", "Cc1cc(NC2CC[NH+](Cc3ncccn3)CC2)nc(C)n1", "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Cl)cc2)C1", "O=C(N[C@@H]1CCCN(c2nc3ccccc3s2)C1)C1CCCC1", "CC(C)(O)C[NH+]1CCC(NC(=O)c2cccc(Cl)c2)CC1", "Clc1ccc(-n2nnc(CNc3ccc(Cl)cc3Cl)n2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Nn1c(SCc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cccnc2s1", "O=C(N[C@H]1CCCO[C@H]1c1ccc(Cl)cc1Cl)c1ncccn1", "Cc1ncc(C(=O)N[C@@H]2CCCN2c2ncc(Cl)cn2)o1", "O=C(c1ccncc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "Cn1cc(-c2ccc(NCc3ccc(Cl)cc3Cl)nn2)cn1", "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CCC[C@H](CNC(=O)c2ccc3c(c2)OCCO3)C1", "Cc1nc(C(=O)Nc2ncnn2-c2ccc(Cl)cc2)cs1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)nn3)CC2)cc1", "O=C(Cc1nc2ccccc2o1)NCc1ccc(Cl)cc1", "O=C(COc1ccc(Cl)cc1)Nc1nc2ccccc2s1", "O=C(Nc1nc2ccccc2s1)c1cccc(-c2nn[n-]n2)c1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(F)cc2s1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1ncccc1CC(=O)Nc1ccc(N2CCOCC2)cc1", "Cc1nnc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)s1", "C[NH+]1CC[C@H](NC(=O)c2cnnn2-c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1c[nH]c2ccccc12", "O=C(Cc1ccc(C(F)(F)F)nc1)Nc1ncccc1Br", "O=C(Nc1cc(Cl)nnc1Cl)c1ccc(C(F)(F)F)cc1", "N#Cc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)nc1", "Cc1nnc(NC(=O)Cc2nc(-c3ccccc3)ns2)s1", "CCc1ccc(CNC(=O)c2ccn(C)n2)cc1", "O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(Cl)cc1", "O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "C[C@@H]1CCN(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)C1", "CC(C)(C)CCNC(=O)c1nnc(-c2ccc(Cl)cc2)s1", "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "Cc1nnc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "Cc1ccc(C(=O)N[C@H]2CCCN(CC(F)(F)F)C2)nn1", "C[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1N", "Cc1cnc(C(=O)NCCc2ccc(Cl)cc2)c(C)c1Cl", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2ncnn2c1", "C[NH+]1CC[C@H](C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)C1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2s1", "O=CNCc1ccc(Cl)cc1", "Cn1ncc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(NCc1nc2ccc(F)cc2s1)c1ccc(Cl)nc1", "Cn1nc(C(=O)NC[C@H]2CCCCO2)c2ccc(Br)cc21", "O=C(Cc1nn[n-]n1)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "CC(C)(C)C[NH+]1CCC(C)(NC(=O)c2cnsn2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nnnn2c1", "O=C(NC[C@@H]1CC2(CC[NH2+]CC2)CO1)c1ccc(Cl)cn1", "Cc1nc(-c2ccc(C(=O)NC3CCCCOC3)cc2)c(C)s1", "Clc1ccc(C[NH+]2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "Cn1cc(-c2nsc(C(=O)Nc3ccc(Cl)cc3)n2)cn1", "Cn1ncc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccc(-c2nnn[n-]2)cc1)c1cc2ncccc2s1", "Cc1nccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)NCc2nc3ccc(F)cc3s2)nn1", "O=C(N[C@H]1CCC[C@H]1c1ccc(Cl)cc1)[C@@H]1CC[C@@H](F)C1", "Cc1cc(C(=O)Nc2cnc(N3CCCCC3)nc2)cc(C)n1", "Clc1ccc(CNC2CCN(c3cncc(Cl)n3)CC2)cc1", "O=C(N[C@H]1CCCN(c2ncccn2)C1)c1ccc(Cl)cc1Cl", "O=C(NCC(O)=NCc1ccccc1Cl)c1ccc(Br)cc1", "Cc1cc(NC(=O)Nc2nc3ccccc3s2)ccc1F", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "CC1CC[NH+](CCC(=O)NCc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "O=C(NCCCc1ccc(Cl)cc1)c1ncnc2cccnc12", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "Cc1nnc([C@H]2CCC[C@@H]2NC(=O)c2cccc(F)c2)s1", "Cc1ccc(N2CCC[C@H](C(=O)Nc3ncccc3Cl)C2)nn1", "Cn1nncc1C(=O)Nc1ccc(N2CCNC(=O)C2)cc1", "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NCC(O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1cccnc1Cl", "Clc1ccc(-c2nc(NCc3ccccc3Cl)ns2)cc1Cl", "Fc1ccc(-c2nccnc2NCc2ccc(Cl)cc2)cc1", "O=C(CNc1ccccc1)N1CCN(c2ccc(Cl)cn2)CC1", "C[C@H]1CCC[C@H]1NC(=O)[C@H]1CCN(c2cccc(Cl)c2)C1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)nn2)CC1", "C[C@@H]1CCCCN1c1nnc(Cl)nc1NC(=O)c1ccccc1", "O=C(NCc1nnc2n1CCCC2)c1ccc(Cl)c(Cl)c1", "C[C@H]1C[NH+](C)CCN1C(=O)N[C@H]1CCO[C@@H](c2ccccc2)C1"], "t_gen": 35.074, "t_surrogate": 0.0, "t_oracle": 35.074, "t_ddpp": 4.784, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 450, "cumulative_ddpp_steps": 900, "wall_sec": 719.5, "elapsed_sec": 39.858}
{"epoch": 18, "f_star": -0.006113669369369745, "n_oracle_calls": 2356, "epoch_fa_scores": [-0.7459651827812195, -1.1352436542510986, -1.192513346672058, -1.0468801259994507, -1.9887641668319702, -0.789198637008667, -0.4693664014339447, -0.5653626918792725, -0.6523932218551636, -0.6841100454330444, -0.917982816696167, -0.780004620552063, -0.7324544787406921, -1.231926679611206, -0.8954850435256958, -0.8361547589302063, -0.739317774772644, -0.7443473935127258, -0.7135267853736877, -1.135041356086731, -1.0971856117248535, -0.9759740233421326, -0.7945261001586914, -0.8245232701301575, -0.7826246023178101, -0.839465856552124, -0.9878220558166504, -0.9579271674156189, -1.0806314945220947, -0.8434627056121826, -0.7273056507110596, -0.6831284165382385, -0.8325076699256897, -0.9500267505645752, -0.9498926401138306, -1.1509733200073242, -1.0425719022750854, -0.8847082853317261, -1.3564776182174683, -0.954218864440918, -0.7967542409896851, -0.7236956357955933, -1.3927658796310425, -0.6657339334487915, -0.8382758498191833, -1.8335310220718384, -0.3794642984867096, -0.7847385406494141, -1.5029245615005493, -1.5309604406356812, -1.172587513923645, -0.7817099094390869, -0.8416532874107361, -1.2424004077911377, -1.302782416343689, -1.5224943161010742, -1.0222363471984863, -0.8029924035072327, -0.927359938621521, -1.2451502084732056, -1.4123996496200562, -1.2565566301345825, -1.5829118490219116, -0.8328157067298889, -0.6686207056045532, -0.7395345568656921, -0.9744422435760498, -0.701710045337677, -0.5481451153755188, -0.3077006936073303, -1.1817030906677246, -0.7026964426040649, -0.9524173736572266, -0.7388359904289246, -1.5498466491699219, -0.688136100769043, -0.7695690989494324, -1.0580775737762451, -0.9649319648742676, -1.5372035503387451, -0.41192352771759033, -0.9443278312683105, -1.2039958238601685, -0.7792724370956421, -1.506152629852295, -0.9350932836532593, -1.3469958305358887, -0.8217434287071228, -1.0909357070922852, -0.5361270308494568, -0.9938517212867737, -1.2553699016571045, -1.1591778993606567, -0.98465496301651, -1.2220146656036377, -1.464755892753601, -1.4272462129592896, -1.4700638055801392, -1.007893443107605, -0.5759572386741638, -1.1188052892684937, -1.4747103452682495, -0.7659539580345154, -0.9263677597045898, -0.9850274920463562, -1.2502989768981934, -1.2655681371688843, -0.8656459450721741, -0.828653872013092, -0.9350422024726868, -1.1709147691726685, -1.2808549404144287, -1.177549123764038, -0.7131887674331665, -0.7693501114845276, -1.2272645235061646, -0.7468410134315491, -0.6294079422950745, -1.5441906452178955, -0.9819900989532471, -0.8674744963645935, -0.7340952157974243, -1.1157869100570679, -0.5314998626708984], "epoch_fa_smiles": ["Cc1nc2ccc(C(=O)NCc3ccc(F)cn3)cc2s1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "CC(C)(C[NH+]1CCCCCC1)NC(=O)c1ccc(Cl)cn1", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)CCCN2", "Cn1cc(NC=O)cn1", "C[C@@H]1C[NH+](Cc2nc(-c3ccccc3)no2)CC[C@@H]1c1nn[n-]n1", "O=C(Nc1nnc(C2CCCC2)s1)c1ccc(Cl)c(Cl)c1", "Cc1nnc(NC(=O)[C@H]2CCCN(c3nnc(C)s3)C2)s1", "CC(C)C(C)(C)NCc1nnc(-c2ccc(Cl)cc2)s1", "Cc1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)n[nH]1", "Nc1ncccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "Nc1nnc(-c2ccccc2)c(NCc2ccc(Cl)cc2)n1", "CCC[NH+]1CCN(C(=O)Nc2cc(Cl)cc3nccnc23)CC1", "O=C(NCc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cn1", "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "Fc1ccc(CNc2nccc(N3CCOCC3)n2)cc1Cl", "Cc1cc(NCc2ccccc2Cl)n(-c2ccc(Cl)cc2)n1", "Cc1nc(OCc2ccc(Cl)cc2)n(-c2ccccc2Cl)n1", "Cc1ccc2nc(CNC(=O)c3ccc(Br)cc3)sc2c1", "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)cn2)CC1", "Nc1cnc(-c2ccc(CNc3ccc(Cl)cc3)cc2)nc1", "O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(F)cc2s1", "Clc1ccc(CNc2nccc(-c3cccc(Cl)c3)n2)cc1", "O=C([O-])[C@@H]1C[C@@H]([NH2+]Cc2ccc(Cl)cc2Cl)CC[S+]1[O-]", "Cc1ncc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)s1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)nn1", "Cc1ccc(C(=O)N[C@H]2CCC[C@H]([NH+]3CCCCC3)C2)c(F)c1", "Cc1cc(C)nc(NCc2ccc(N3CCOCC3)cc2)n1", "O=C(c1ccc(Br)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1ccc(NC(=O)c2nccnc2Cl)c(-c2ccccc2)n1", "FC(F)(F)[C@@H]1CCCN(Cc2cccc(-c3nn[n-]n3)c2)C1", "O=C(Nc1nc2ccccc2s1)[C@@H]1CCN(c2ccccc2)C1", "O=C(NCC(F)(F)F)C1CCN(c2ccc(F)cc2)CC1", "NC(=O)C(=O)N1CCCC[C@@H]1CNc1ccc(Cl)cc1", "CN(C)c1ccc(NC(=O)c2ccc3c(c2)CCC3=O)cc1", "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)c1ccc2n[nH]nc2c1", "CC(C)(C)C(=O)Nc1cccc(C(=O)N2CCCC2)c1", "Cc1nc(Cl)c(-c2ccccc2)c(NCc2ccccc2)n1", "Oc1nc(CNCc2ccc(Cl)cc2)nc2c1CCC2", "Clc1ccc(-c2ccnc(NCc3ccc(Cl)cn3)n2)cc1", "C[C@@H]1C[NH+](Cc2ccccc2)CC[C@H]1Nc1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)cc1)c1nc2ccc(Cl)cc2s1", "O=C(NCc1ccc(Cl)cc1)c1cn2cc(Cl)ccc2n1", "NS(=O)(=O)c1csc(NC=O)c1", "Fc1cc(Cl)c(Cl)cc1CNc1nc(-c2ccccc2)ns1", "Cc1nc(C(=O)N[C@H]2CCC[C@H]2c2cccc(Cl)c2)cs1", "OC1(Nc2ccc(Cl)cc2)CC[NH+](Cc2ccccc2)CC1", "CC1(C)CN(Cc2nc(Cc3ccccc3)no2)CCCO1", "C[C@@H]1CCCN(C(=O)c2cccc(C[NH+]3CCSCC3)c2)CC1", "Fc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(Cl)c1", "Cc1cnc(N2CCC[C@@H]2NC(=O)c2ccc(Cl)cc2)s1", "O=C(NCc1ccc(Cl)nc1)N1CCC2(CCCC2)CC1", "Cc1ccnc(Nc2ccc(Cl)cn2)n1", "CCCCCCC(=O)NCc1ccc(N2CC[NH2+][C@H](C)C2)cc1", "Cc1ccnc(N2CCC(NCc3ccc(Cl)cc3)CC2)n1", "O=C(CCc1c(Cl)cc(Cl)cc1Cl)NCc1ccccc1", "Cc1cnc(NCc2ccccc2)c(-c2ccc(Cl)cc2)n1", "CC1CCN(C(=O)C(=O)NCc2ccc(Cl)cc2)CC1", "Cc1ccccc1NC(=O)C[NH+]1CCN(c2ccccc2)CC1", "O=C(Nc1ccccc1)c1nc2c(s1)CCCC2", "O=C(NCc1ccccc1)Nc1cccc(Cl)n1", "O=C([C@H]1CCC[NH2+]C1)N1CCC(Oc2ccc(Cl)cc2Cl)CC1", "Cc1cnccc1NC(=O)Cc1nnc(-c2ccc(Cl)cc2)s1", "Clc1ccc(N2CCC(CNc3ccc(Cl)nn3)CC2)cc1", "O=C(NC[C@H]1CCS(=O)(=O)C1)c1ncc(Cl)cc1Cl", "Clc1cccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)c1", "Cc1nnc2n1C[C@@H](C(=O)NCc1ccc(Cl)nc1)CC2", "Cc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)nc(Cl)c1Cl", "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "Fc1ccc(NCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cn1ncc(C(=O)N[C@H]2CC[C@@H](c3ccc(Cl)cc3)C2)n1", "Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(Cl)n1", "O=C(NCc1ccccc1)N1CC[C@H](O)C2(CCCC2)C1", "Cc1nc(NCc2ccc(Cl)nn2)cc(-c2ccccc2)n1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)nn3)CC2)cc1", "O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)CCCN2", "O=C(NCC(F)(F)F)N1CCN(c2cccc(F)c2)CC1", "O=C(CCc1ccc2c(c1)OCO2)NCC1CCCCC1", "Clc1ccc(-n2nnc(CNc3ccc(Cl)cc3Cl)n2)cc1", "c1cc2c(cc1CNc1ccc(-c3nn[n-]n3)cc1)CCC2", "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "Clc1ccc(CNC2CCN(c3ncc(Cl)cn3)CC2)cc1", "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(F)cc1", "c1ccc(-c2ccc(-c3noc(Cc4ccccn4)n3)nn2)cc1", "c1nc(CNCc2ccc(-c3nn[n-]n3)cc2)n[nH]1", "Fc1cc(CNC2CCN(c3ncccn3)CC2)ccc1Cl", "C[C@@H]1CN(C(=O)C(=O)NCc2cccc(Cl)c2)CCS1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)nc1", "Clc1ccc(N2CCC(NCc3cccc(Cl)c3)CC2)cc1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cn1", "C[C@H]1C[NH+](Cc2ccc(Cl)nc2)CCN1Cc1ccccc1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nc3)CC2)cc1", "[NH3+][C@@H]1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "COc1ccc(-c2noc(-c3cccs3)n2)cc1", "Cc1ccc(NC(=O)CO[C@H]2CCCC23CCCC3)nn1", "O=C(NCC1CCC2(CC1)OCCO2)c1cc(Cl)ccn1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "O=C(Cc1ccc(Cl)cc1Cl)Nc1nc2c(s1)CCCC2", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "CN(C)c1ccc(C(=O)NCC2CCSC2)cc1", "Cc1ccc(NC(=O)c2nnc(-c3ccccc3)cc2Cl)cc1", "C[NH+]1CCN(c2ccnc(NCc3ccc(Cl)cc3)n2)CC1", "Cc1cc(Cl)nc(Nc2ccc(C[NH+]3CCOCC3)cc2)n1", "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "CC(C)NC(=O)Nc1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1c(Cl)cccc1Cl)c1ccc(-c2cccnc2)cc1", "O=C(Nc1ncc(Cl)cc1Cl)N1CCO[C@H](c2ccccc2)C1", "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccc2)CC1", "Cc1ccc(CN2CCN(Cc3ccc(C)nn3)CC2)cc1", "NC(=O)CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "c1ccc(-c2noc(C3CC[NH+](Cc4cccnc4)CC3)n2)cc1", "Cc1cc(Cl)ccc1-c1nnc(SCc2ccc(Cl)cc2)o1", "Cc1noc(CNC(=O)c2ccc3ccc(Cl)cc3n2)n1", "O=C(NCc1ccc(Cl)cn1)c1ccc2c(c1)OCCO2", "Cn1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cn1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1nc2ncccc2s1", "Cc1ccc(NC(=O)C(=O)Nc2cccc(Cl)c2)cc1", "Cc1cnc(NCc2cccc(F)c2)c(-c2ccccc2)n1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "Cn1cnnc1C1CC[NH+](Cc2ccc(-c3nn[n-]n3)cc2)CC1", "N=C(O)c1cc(C(=O)NCC2CCCCC2)ccc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)nn1"], "t_gen": 35.537, "t_surrogate": 0.0, "t_oracle": 35.537, "t_ddpp": 4.802, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 475, "cumulative_ddpp_steps": 950, "wall_sec": 759.839, "elapsed_sec": 40.339}
{"epoch": 19, "f_star": -0.006113669369369745, "n_oracle_calls": 2480, "epoch_fa_scores": [-1.0863009691238403, -1.2600607872009277, -1.0166982412338257, -0.34167373180389404, -1.1593210697174072, -1.32522451877594, -1.2301019430160522, -0.740097165107727, -1.610682725906372, -1.3865675926208496, -0.8541403412818909, -1.1537103652954102, -1.108534812927246, -1.4253966808319092, -0.6353797316551208, -1.149032473564148, -0.8318634033203125, -1.2204198837280273, -0.8447623252868652, -1.4545576572418213, -0.9750325679779053, -1.4401228427886963, -1.1739598512649536, -0.7338676452636719, -1.0400059223175049, -0.6149723529815674, -1.0281440019607544, -1.3343045711517334, -0.8893513679504395, -1.548147439956665, -0.44185107946395874, -1.3651683330535889, -0.6466241478919983, -1.1947355270385742, -1.2571773529052734, -1.0419726371765137, -1.1933529376983643, -1.117497444152832, -0.63002610206604, -0.15622641146183014, -1.0296977758407593, -1.0448676347732544, -0.7252308130264282, -0.8673045039176941, -0.709352433681488, -0.8736094236373901, -1.2087509632110596, -1.189507246017456, -1.4507451057434082, -1.344763159751892, -1.037623405456543, -1.290277123451233, -0.5683547854423523, -1.8672692775726318, -1.3323817253112793, -0.8696894645690918, -1.553947925567627, -1.2472610473632812, -0.8709548711776733, -1.3131061792373657, -1.3500125408172607, -1.226839303970337, -1.0513948202133179, -0.3536055088043213, -1.2251975536346436, -2.016688346862793, -1.4801472425460815, -0.961894690990448, -1.463766098022461, -0.9548808932304382, -1.223071575164795, -1.0791698694229126, -0.8551431894302368, -0.6863074898719788, -0.9968173503875732, -0.641840934753418, -1.4529824256896973, -1.2194361686706543, -1.540310263633728, -0.7711017727851868, -1.3890587091445923, -0.9356779456138611, -1.2886931896209717, -0.670727550983429, -1.272204041481018, -0.561965823173523, -1.298110842704773, -1.5710442066192627, -1.2750614881515503, -1.1245603561401367, -0.5230805277824402, -1.5039305686950684, -0.5075694918632507, -0.8943148255348206, -1.464652180671692, -0.6688480973243713, -0.8064054250717163, -0.8161917328834534, -1.332750916481018, -0.5728521943092346, -0.6434112191200256, -1.2142226696014404, -1.4673876762390137, -1.774071216583252, -1.0987026691436768, -0.7888801693916321, -0.7566651105880737, -1.2638612985610962, -0.41392117738723755, -0.6291221380233765, -0.652897834777832, -0.8085286617279053, -0.7935444116592407, -1.4238065481185913, -0.9487799406051636, -1.0131118297576904, -0.9451180696487427, -1.1306498050689697, -1.357445478439331, -0.9548516273498535, -0.8229861259460449, -1.0191245079040527, -0.9577509760856628, -0.8817993998527527], "epoch_fa_smiles": ["O=C(NCc1cccc(Cl)c1)N1C[C@@H]2CC3(CCOCC3)[C@H]2C1", "Nc1ccccc1CNC(=O)c1ccc(N2CCCC2)cc1", "Clc1ccc(N2CC[NH+](Cc3ccc(N4CCOCC4)cc3)CC2)cc1", "Cc1nc2ccc(-c3nc(NCc4ccc(Cl)cc4)ns3)cc2[nH]1", "O=C(C[NH+]1CCCCC1)NCc1ccc(Cl)cc1Cl", "O=C(NC1CCCC1)C1C[NH+](Cc2cccc(Cl)c2)C1", "CN(C)c1ccc(CNC(=O)c2ccc(Cl)cc2)cc1", "Cc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)nn1", "O=C(C[NH+]1CCO[C@H](c2ccccc2)C1)NCC1CC1", "Clc1ccc(CNCc2ccc(N3CCCC3)cc2)cc1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)cn3)CC2)cc1", "O=C(NC1C[NH+](CC2CCCC2)C1)c1ccc(Cl)cn1", "O=C(NC1C[NH+](Cc2ccc(Cl)nc2)C1)c1csnn1", "CCCCC[NH+]1CC(CNC(=O)c2ccc3[nH]ncc3c2)C1", "O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(N2CCCCC2)cc1", "Cn1ncnc1CNC(=O)c1ccc(-c2ccccc2)cc1", "O=C(c1ccc(Nc2ccc(Cl)cc2)cc1)N1CC[NH+]2CCC[C@H]2C1", "C[C@@H](NC(=O)Nc1ccc(F)nc1)c1ccc(Cl)cc1", "O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(Cl)c1", "CC(C)C(=O)Nc1ccc(SCc2cnccn2)cc1", "CC1CC[C@H](C(=O)NCc2nnnn2C2CCCC2)C1", "O=C(NC1C[NH+](Cc2ccc(Cl)cc2)C1)[C@@H]1CCCO1", "Cn1ccnc1NC(=O)Nc1ccc(N2CCSCC2)cc1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc2cccc(Cl)c2s1", "Cn1nnnc1C1CCN(C(=O)NCc2ccccc2)CC1", "O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(c2nc3ccccc3s2)C1", "CC(C)(C)C(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "O=C(NC[C@H]1CCCN(c2ccccn2)C1)c1ccccn1", "Cc1nnc(CNC(=O)c2cnn(C3CCCC3)c2)s1", "O=C(NCC(=O)N1CCCC1)Nc1ccc(Cl)cc1", "Cc1ncc(C(=O)Nc2nc(C)nn2-c2ccc(Cl)cc2)cn1", "O=C(Nc1ccc(Cc2ccccc2)nc1)[C@H]1CCCSC1", "Cn1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)c(Cl)c3)CC2)n1", "O=C(NCC[NH+]1CCCCC1)Nc1ccc(Cl)c(Cl)c1", "Clc1cccc(CSCc2nc(-c3ccccc3)no2)c1", "CC[C@@H]1[C@@H](C)CCCN1C(=O)NCc1ccc(Cl)cc1", "O=C(NC1C[NH+](Cc2ccccn2)C1)c1ccc(Cl)s1", "O=C(NC1C[NH+](Cc2cccc(Cl)c2)C1)c1cnsn1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2nc3ccccc3s2)CC1", "O=C(Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1)[C@@H]1CCC[C@H](F)C1", "CC(C)N=C(O)CN1CCN(Cc2ccc(-n3cnnn3)cc2)CC1", "Cn1nncc1C(=O)NC[C@H]1CCC[NH+](C2CCCCC2)C1", "Cn1nc2ccc(C(=O)N[C@H]3CCC[C@@H](c4ccccc4)C3)cc2n1", "O=C(CC1CCCCC1)Nc1nnc(-c2ccccc2Cl)s1", "CC(C)(C)[C@@H]1CCCC[C@H]1NC(=O)Cc1ccc2n[nH]nc2c1", "O=C(NC[C@@H]1CCCc2ccccc21)N1CCCC[C@@H]1C1CCCC1", "c1cc(-c2nc(C3CC3)no2)ccc1CSC1CCCC1", "C[C@H](CC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)cc1", "O=C(Nc1ccc(Oc2ccccn2)cc1)c1ccncn1", "O=C(NCC1CCCCC1)c1ccc(N2CCSCC2)cc1", "O=C(NC1C[NH+](CC2CCCC2)C1)c1cncc(Cl)n1", "Cn1ccc(NC(=O)NCCCc2ccc(Cl)nc2)n1", "O=C(Nc1ccc2n[nH]nc2c1)N1CCC(c2cccc(Cl)c2)CC1", "c1ccc(N2CCCCC2)nc1", "O=C(NC[C@H]1CCCN(c2ccccn2)C1)c1ccccn1", "C[C@@H]1C[NH+](C[C@H]2CCCN2C(=O)c2ccc(Cl)nc2)C[C@H](C)O1", "O=C(NC[C@H]1CCCCO1)c1ccc(N2CCOCC2)nc1", "O=C(NCC1CCCCC1)N1CCN(c2ncccn2)CC1", "Cc1csc(C[NH+]2CC(NC(=O)c3ccc(Cl)s3)C2)n1", "CC(C)CC[NH+]1CC(CNC(=O)c2ccc(Cl)cn2)C1", "Clc1ccc(Cc2nnc(SCc3ccccc3)o2)cc1", "Cc1ccc(NC(=O)NCCc2ccc(Cl)cc2)nn1", "O=C(NCc1ccccc1Cl)c1ccc(N2CCCC2)nc1", "O=C(Nc1cc(F)c(Cl)cc1Br)c1ccc([NH+]2CCCC2)nc1", "Cc1ncncc1C(=O)Nc1ccc(OC2CCCC2)cc1", "NC(=O)N1CCCC1", "O=C(NC1C[NH+](Cc2ccc(Cl)cc2)C1)[C@@H]1CCOC1", "O=C(NCc1ccc(N2CCCC2)nc1)c1cccnc1Cl", "O=C(NCc1ccccc1)N1CCC(c2ccccn2)CC1", "O=C(C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1)N1CCNCC1", "O=C(NC1C[NH+](Cc2ccns2)C1)c1cccc(Cl)c1", "O=C(NC1C[NH+](Cc2cccc(Cl)c2)C1)c1csnn1", "COc1nccnc1C(=O)NCc1ccc(Cl)c(Cl)c1", "Cc1nc(C(=O)Nc2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1", "COc1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)cn1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "CC(C)Oc1ccc(NC(=O)c2ccc(Cl)cc2)cc1", "C[C@@H](NC(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1", "O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1", "O=C(Nc1ccc(F)cc1)N1CCN(c2nc3ccccc3s2)CC1", "Clc1ccc(CNCc2ccc(N3CCCC3)cc2)cc1", "Cc1nnc(CNC(=O)[C@H]2CC[NH+](C3CCCC3)C2)s1", "O=C(NCc1ccc(-c2ccccc2)nc1)c1cnccn1", "O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Cl)cc1", "CS(=O)(=O)[C@H]1CCCN(C(=O)NCc2cccc(Cl)c2)C1", "Cc1nn(C)nc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NCC1CCCCC1)c1cnc(-c2ccccc2)nc1", "CCC[NH+]1CCC(CNC(=O)N2CCO[C@@H](C)C2)CC1", "Cc1ncccc1C(=O)NCC1C[NH+](CC(C)(C)C)C1", "O=C(NC1C[NH+](Cc2cccc(Cl)c2)C1)c1csnn1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1ccnn1-c1ccc(Cl)cc1", "O=C(NCc1cccc(N2CCOCC2)c1)c1ccccn1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccc(Cl)nn2)CC1", "CC(C)C[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(COc1ccc(Cl)cc1)NCc1cccc(Cl)c1", "FC(F)(F)COc1ccc(-c2nnn(-c3ccc(Cl)cc3)n2)cc1", "Cc1nccnc1CNC(=O)c1ccc(-c2nn[n-]n2)cc1", "Cc1ccc(C(=O)Nc2cc(C)n(-c3ccc(Cl)cc3)n2)nc1", "CCc1ccc(NC(=O)N2CC[NH+](C3CCCC3)CC2)cc1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1cnn(-c2ccc(Cl)cc2)c1", "Cc1cc(NCC2CCC(C)O2)n(-c2ccc(Cl)c(Cl)c2)n1", "O=C(NCC1CC(O)C1)Nc1ccc(Cl)c(Cl)c1", "O=C(COCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1", "O=C([O-])c1ccc2nc[nH]c2c1", "O=C(NCC1C[NH+](C2CCCC2)C1)c1ccc(Cl)nc1", "O=C(Nc1ccc(N2CCCC2)cc1)c1cccc2cc(F)cnc12", "O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1CC(=O)N(C2CCCC2)C1", "CN1CCN(c2cccc(NC(=O)C[NH+]3CCCC3)c2)C1=O", "Cc1nnc(CN2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)[nH]1", "Cn1cc(NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cn1", "O=C(Nc1nc2ccccc2s1)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1c[nH]c2ccccc12)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1cc2ccccn2n1)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ncccn1)[C@H]1CCC[NH+](Cc2ccccc2)C1", "O=C1CN(Cc2cccc(Cl)c2)CCN1Cc1ccc(Cl)cc1", "CS(=O)(=O)c1cccc(NCc2nnc(C3CCCC3)s2)c1", "CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1", "O=C(NC1CCCC1)N1CC[NH+](Cc2ccccc2Cl)CC1", "Cn1nccc1-c1ccc(NC(=O)NC2CCCCC2)cc1", "Cc1ncsc1C(=O)NCc1ccc(N2CCCCC2)nc1", "CN1CCN(C(=O)Nc2ccc(C3CCCC3)cc2)c2ccccc21", "O=C(NCc1ncccc1F)N1CC[NH+](C2CCCC2)CC1", "O=C(NCC1C[NH+](C2CCCC2)C1)c1ccc(Cl)nn1", "O=C(NCc1ccc(N2CCCC2)nc1)c1cncnc1Cl"], "t_gen": 38.209, "t_surrogate": 0.0, "t_oracle": 38.209, "t_ddpp": 4.132, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 500, "cumulative_ddpp_steps": 1000, "wall_sec": 802.181, "elapsed_sec": 42.342}
{"epoch": 20, "f_star": 0.03359874337911606, "n_oracle_calls": 2604, "epoch_fa_scores": [-0.6744959950447083, -0.5763354301452637, -0.7220134735107422, -0.80805504322052, -0.46671947836875916, -0.8923598527908325, -0.3229251205921173, -1.0499746799468994, -0.5669653415679932, -1.099242925643921, -0.6407408714294434, -0.7107569575309753, -0.965481698513031, -0.6120240092277527, -0.9448349475860596, -1.3419101238250732, -0.6047946810722351, -0.1344759464263916, -0.911661684513092, -0.840793788433075, -1.2287989854812622, -1.4337682723999023, -0.901666522026062, -0.7664154171943665, -0.7974561452865601, -0.9485310912132263, -1.1020636558532715, -0.6818243265151978, -0.6445112228393555, -1.0683804750442505, -0.8512921333312988, -0.8942174911499023, -0.7604888081550598, -0.7579990029335022, -1.0137146711349487, -1.0107674598693848, -1.2305094003677368, -0.9849978089332581, -1.4934149980545044, -1.36319899559021, -1.2020593881607056, -0.7976414561271667, -0.8742073774337769, -0.8596673607826233, -0.870514988899231, -0.9389541149139404, -0.721379816532135, -0.5956872701644897, -1.0336192846298218, -0.3824727237224579, -1.4428898096084595, -1.0528137683868408, -0.7632153034210205, -1.6883128881454468, -0.7394534349441528, -0.9687702655792236, -0.9666088223457336, -1.0088337659835815, -1.221587061882019, -0.3417876958847046, -0.805879533290863, -1.6496093273162842, -0.7132025361061096, -0.6731628775596619, -1.2182703018188477, -0.9504354596138, -0.9028489589691162, -0.32796353101730347, -0.589881420135498, -0.5400689244270325, -0.8481998443603516, -0.6387844681739807, -0.8911422491073608, -0.6874876022338867, -0.587796151638031, -0.7178027629852295, -0.9887039661407471, -0.7737895846366882, -0.8159054517745972, -0.7951804995536804, -1.0698561668395996, -0.45122361183166504, -0.8638243079185486, -1.1251283884048462, -1.000449776649475, -1.2072173357009888, 0.03359874337911606, -1.0554293394088745, -0.7723897695541382, -1.0384206771850586, -0.7354092001914978, -1.1324771642684937, -0.6256383657455444, -0.7838857173919678, -0.9715349674224854, -0.8106940388679504, -1.6769200563430786, -1.0770877599716187, -0.7107251882553101, -0.4088772237300873, -1.030587077140808, -0.4039594233036041, -1.1250642538070679, -1.062516689300537, -1.1114392280578613, -1.08596932888031, -0.34024137258529663, -0.9275909066200256, -0.5648145079612732, -1.4709123373031616, -1.1441041231155396, -0.7088220119476318, -0.8071712255477905, -0.9427511096000671, -1.3257371187210083, -0.9801110029220581, -0.7349411249160767, -0.9612152576446533, -1.1151927709579468, -1.147891879081726, -0.7837149500846863, -1.324720025062561, -0.82014000415802, -1.2385244369506836], "epoch_fa_smiles": ["Cc1nnc(NC(=O)[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "CC(C)N1CC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1=O", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccccc2Cl)CC1", "O=C(NCC1CC2(CC[NH2+]CC2)C1)c1ccc(Cl)nc1Cl", "O=C(Nc1ncccc1Cl)C1CCN(c2ccc(Cl)nn2)CC1", "Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2ccccc21", "Clc1cc(Cl)c(NCc2ccc(-c3nn[n-]n3)cc2)c(Cl)c1", "Cc1cc(Cl)ccc1Nc1ccc(C(=O)N2CCOCC2)cn1", "Cc1nsc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)n1", "C[C@H](CCc1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cn1", "O=C(Nc1ncccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(NC1CC[NH2+]CC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "C[NH+]1CCN(c2cccc(C(=O)Nc3ncccc3F)c2)CC1", "CC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1nc2ccccc2s1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)nc(C)n1", "O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1Cl", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1Cl", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1cccc(Cl)c1", "O=C(NCC1CC2(CCCOCC2)C1)c1ccc(Cl)nc1", "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "Cc1cccc(C(=O)NCc2nc3ccc(Cl)cc3s2)c1", "Cc1nc(NC(=O)Cc2ccccc2Br)ccc1C(C)C", "O=C(Cc1cccc(Cl)c1)N[C@H]1CCC[C@@H]1c1nn[n-]n1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cn1", "O=C(c1ccc(Cl)nc1)N1CCN(c2ccc3c(c2)OCCCO3)CC1", "Cc1nc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)sc1C", "O=C(Cc1nnc2ccccn12)NCc1cccc(Cl)c1", "O=C(c1cccc(Cl)c1)N1CCC[C@H]1C(O)=NCc1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1", "C[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1Cl", "Cc1cnc(-c2ccccc2)c(NC(=O)c2ccccc2Cl)n1", "CC(Cl)CC(=O)N1CCC(NCc2ccc(Cl)cc2)CC1", "C[NH+]1CC[C@H](C(=O)Nc2ccnn2-c2ccc(Cl)cc2)C1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "C[C@@H]1CCCC[C@@H]1C(=O)N[C@@H]1CCN(C2CCCCC2)C1=O", "O=C(NCc1ccccc1)Nc1ccc(I)cn1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "CN1CCN(c2ccc(NCc3ccc(Cl)cc3)cc2)CC1", "Cc1ccc(Cl)c(NC(=O)N2CCC(c3nccn3C)CC2)c1", "Cc1ccc(NC(=O)[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "COc1nc(Cl)ccc1C(=O)N1CCN(c2ccccn2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)[C@H]1C[C@H]1C1CCOCC1", "Cc1cncc(CNC(=O)Cc2nc3ccccc3s2)n1", "Cc1ccc(CNc2nccc(-c3ccc(Cl)cc3)n2)nn1", "O=C(NCC1CC1C1CCCCC1)c1cc(Cl)nc(Cl)c1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(N)n1", "Clc1cccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)c1", "CC(C)(C)C(=O)NCCc1ccc(N2CCSCC2)cc1", "Nc1ccc(C(=O)NC2(c3cccc(Cl)c3)CCC2)cn1", "O=C(Nc1cc(Cl)ccc1-c1ccccc1Cl)C1CCCCC1", "O=C1NCCN1c1ccc(Cl)cc1", "Cc1nsc(NC(=O)c2cnn(C)c2-c2ccccc2)n1", "C[C@@H](CCc1ccc(Cl)cc1)NC(=O)c1ccc(N)nn1", "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "CC1(C)CC[C@@H](NC(=O)c2ccc(-c3nccs3)cc2)C1", "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cn4)CC3)ccc21", "Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "O=CN1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCSC[C@@H]1c1ccccc1", "O=C(NCc1ccc(Cl)nc1)c1cnc2c(n1)CCCC2", "NC(=O)c1ccc(NC(=O)Cc2ccc(Cl)nc2)cc1", "Cc1nc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)n[nH]1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "Cc1cc(C(=O)N2CC[NH+](C)[C@H](C)C2)c(C)n1-c1ccc(Cl)cc1", "O=C(NC1CCN(c2ccc(Br)nn2)CC1)c1ccccc1Cl", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cn1", "Cc1cnc(C)n1-c1ccc(NC(=O)c2nn[n-]n2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1cccnn1", "Cc1cc(N2CCSCC2)ccc1NC(=O)c1ccc(N)cc1", "Cc1nnc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)s1", "Cc1nnc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)s1", "C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)[C@H]1CCC[C@@H](F)C1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "Fc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnsn2)CC1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "Cn1nncc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1Cl", "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "CC(C)(C)C(=O)N1CCC[C@@H]([NH2+]Cc2ccccc2Cl)C1", "C[C@@H]1CN(C(=O)NCc2nc3ccccc3s2)C[C@H](C)O1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NCc1ncc(Cl)c(Cl)c1Cl)c1ccc(Cl)cc1Cl", "O=C(NC1CCC(F)(F)C1)c1ccc(-n2cccn2)nc1", "C[C@H]1CN(C(=O)NCc2ccc(Cl)cc2Cl)CC[NH+](C)C1", "CC(C)(C)CCNC(=O)c1cnn(-c2cccc(Cl)c2)c1", "Cc1nnc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccccc2Cl)CC1", "O=C(N[C@H]1CC[NH2+]C1)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1", "O=C(c1ccccn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(F)nn1", "C[C@@H](CC1CCCC1)NC(=O)NC1CCOCC1", "C[C@H]1CCCN(C(=O)C(=O)NCc2cccc(Cl)n2)C1", "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(Cl)cc2)nn1", "O=C(c1cccc(Cl)c1)N1CCN(c2nc(O)c3ccccc3n2)CC1", "Cc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(Cl)c1", "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1", "O=C(Cc1ccc(Cl)cc1)NC(=O)c1cccc(Cl)n1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2", "O=C(c1cnc2ccc(Cl)cc2c1)N1CCN(c2ccc(Cl)cc2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)cc1", "Cc1nsc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "N=C(O)CN1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)nn1", "O=C(N[C@@H]1CCCC[C@H]1c1nn[n-]n1)c1ccc2nc[nH]c2c1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2cnns2)cc1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "CC[C@H](C)C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cccc(Cl)c1", "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2ncoc2c1", "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)nn1", "Cc1cccnc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ccccn2n1", "O=C(NCc1ccc2c(c1)CCCN2)[C@H]1CC12CCCC2", "COc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)nn1", "O=C(c1cccc(Cl)n1)N1CCN(CCc2ccccc2)CC1"], "t_gen": 35.747, "t_surrogate": 0.0, "t_oracle": 35.747, "t_ddpp": 4.129, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 525, "cumulative_ddpp_steps": 1050, "wall_sec": 842.058, "elapsed_sec": 39.876}
{"epoch": 21, "f_star": 0.03359874337911606, "n_oracle_calls": 2728, "epoch_fa_scores": [-1.994697093963623, -1.5682640075683594, -0.918994665145874, -1.278714656829834, -0.9979744553565979, -0.6947559118270874, -1.187259554862976, -0.4606521427631378, -0.9295104146003723, -1.7531098127365112, -1.0836374759674072, -1.0900408029556274, -0.7376466989517212, -0.9082148671150208, -1.2855439186096191, -0.9337207078933716, -0.5657557249069214, -1.101210355758667, -0.9177560806274414, -1.5174778699874878, -0.539800226688385, -0.7176796197891235, -0.8241443634033203, -1.261055827140808, -1.1566457748413086, -0.9633561372756958, -0.7249607443809509, -0.5982656478881836, -0.7488663792610168, -0.5549954175949097, -0.9497846961021423, -1.0043359994888306, -1.1286193132400513, -0.7949590682983398, -0.7530241012573242, -0.46449461579322815, -0.6034588813781738, -0.6751846075057983, -0.7302530407905579, -0.6955656409263611, -1.1947636604309082, -1.055993676185608, -1.1570329666137695, -1.0155630111694336, -0.7126739621162415, -0.6046895384788513, -0.8991880416870117, -1.063314437866211, -0.5470192432403564, -0.8654540777206421, -1.8745818138122559, -0.8744730949401855, -0.619964063167572, -0.9617670774459839, -0.832164466381073, -0.8738909363746643, -1.4067127704620361, -1.1044211387634277, -0.9992878437042236, -0.6689227223396301, -0.5130523443222046, -0.9814183115959167, -1.110824465751648, -0.830254316329956, -0.9642874002456665, -0.7243044972419739, -1.193259835243225, -0.7892314195632935, -0.5673822164535522, -0.9407471418380737, -1.1389249563217163, -0.7266474962234497, -0.7657915949821472, -0.887976884841919, -0.68654465675354, -0.7101030945777893, -1.9245939254760742, -1.3046977519989014, -0.5206409692764282, -0.7838912606239319, -1.5732216835021973, -1.1139172315597534, -0.7684847116470337, -1.0821205377578735, -0.5498085021972656, -0.8997529745101929, -0.8215728402137756, -0.565475344657898, -1.248363971710205, -0.7960257530212402, -0.9425545930862427, -1.026260256767273, -0.5663055777549744, -0.7526103854179382, -0.657056987285614, -0.5128507018089294, -0.8960644602775574, -0.7332725524902344, -0.6991376876831055, -0.6313865184783936, -0.6210716962814331, -0.43461865186691284, -0.564680814743042, -0.7277892231941223, -0.7399784326553345, -0.6230477690696716, -0.7208964824676514, -0.7231281995773315, -0.8159556984901428, -0.6966749429702759, -0.6022192239761353, -0.7668793797492981, -0.8199582695960999, -0.6476540565490723, -1.0803765058517456, -1.087432622909546, -0.27131396532058716, -1.077699899673462, -0.9197899699211121, -0.9699667096138, -0.4849311411380768, -0.7001473903656006, -0.8177142143249512, -1.1245522499084473], "epoch_fa_smiles": ["O=CNCC1CCCCC1", "Clc1nc2nc(n1)N2", "C[C@@H]1C[NH+](CC(=O)N2CCCC[C@H]2c2ccc(Cl)cc2)C[C@@H](C)O1", "CCN(Cc1ccc(Cl)cc1)C(=O)[C@@H](C)CCC(=O)[O-]", "Cc1ccc(C(=O)N2CC[NH+](CC3CCOCC3)CC2)c(C)n1", "Cc1nnc(-c2ccccc2)nc1C(=O)Nc1ccc(Cl)cc1", "c1ccc(-c2noc(CN3CC[NH+](C4CCCCC4)CC3)n2)cc1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)ns2)s1", "Cc1cc(-c2ccccc2)nc(NCc2ccc(Cl)cc2)n1", "C[C@@H]1CCCCN(c2ccccn2)C1", "Cc1ccc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "Cn1ccc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)n1", "Cc1cc(Cl)ccc1NC(=O)[C@@H]1CCCCN1C(=O)C(C)C", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)[C@H]1CCCC[C@H]1F", "CC1CC(C)CN(C(=O)c2ccc(NC(=O)O)cc2)C1", "C[C@H](CCc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2s1", "Cc1nc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cs1", "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "O=C(Nc1ccc2[nH]nnc2c1)c1ccn(-c2ccccc2)n1", "C[C@@H]1C[NH+](Cc2ccc(Cc3ccccc3)cc2)C[C@H](C)O1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(Cl)ncc1Cl", "O=C(Nc1ccc2nnnn2c1)c1ccc(-c2nn[n-]n2)cc1", "Cn1ccc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)n1", "CC(=O)N1CCC(NC(=O)Cc2ccc(Cl)cc2)CC1", "C[C@@H]1CO[C@@H](c2ccc(Cl)cc2)CN1C(=O)Nc1ccccn1", "CCC(N=C(O)C1CCCN(Cc2ccccc2)C1)c1ccc(Cl)cc1", "Cc1noc(-c2ccc(NCc3ccc(Cl)cc3Cl)cc2)n1", "Cc1csc(C2CCCCN2C(=O)Nc2nnc(C)s2)n1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1nnc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)s1", "O=C(N[C@@H]1CC[NH+]2CCC[C@H]2C1)c1cn(-c2ccccc2)nn1", "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "O=C(C[NH+]1CCc2sccc2C1)NCc1ccc(Cl)cc1", "O=C(Nc1ncccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)ns2)s1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nnc(NC(=O)c2noc(-c3ccc(Cl)cc3)n2)s1", "O=C(NCCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1O", "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "O=C(NCc1ccc(Cl)cc1)N1CCC[C@@H](C2CCOCC2)C1", "c1ccc(-c2nsc(Cc3ccc(N4CCOCC4)cc3)n2)nc1", "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cn1", "C[C@H]1C[C@H](Nc2ccccc2)CCN1C(=O)c1ccc(Cl)cc1", "Clc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cn1ncc(C(=O)Nc2nsc(-c3ccc(Cl)cc3)n2)n1", "CCCC(=O)N1CCC(NC(=O)c2cc(Cl)ccc2F)CC1", "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Clc1ccc(-c2nnc(SCc3cccc(Cl)c3Cl)o2)cc1", "Cc1nc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cs1", "Cc1nc(C(N)=O)cs1", "Cc1csc(NC(=O)c2nc(-c3ccc(F)cc3)no2)n1", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)o2)cc1", "Cn1ccc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)n1", "O=C(Nc1cnn(-c2ccccc2)c1)c1cnc2n[nH]nc2c1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)C(=O)Nc2ccc(Br)cc2)cc1", "O=C(Nc1ccc(Cl)nc1)N1CCCN(c2ccccc2)CC1", "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "CN(Cc1cnn(-c2ccc(Cl)cc2)c1)c1ccc(Cl)nn1", "Cc1nnc(NC(=O)c2ccc(-c3nn[n-]n3)c(Cl)c2)s1", "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)cc3)C2)s1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "Nn1c(NCc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1", "O=C(Cc1cccc(Cl)c1)NC[C@H]1CC[NH+]2CCC[C@H]2C1", "O=C(Nc1nc2ccccc2s1)c1csc(-c2ccccc2)n1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "Cc1ccc(Cl)cc1N1CCC(NC(=O)[C@@H]2CCC[NH2+]C2)CC1", "O=C(NCC(O)=NCc1ccc(Cl)cc1)c1ccccc1F", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)co1", "Oc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(OCc2noc(-c3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "Cn1cc(C(N)=O)cn1", "C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "O=C(Nc1nccnn1)N1CCC(c2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)nc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "O=C(COc1ccc(Cl)cc1)NCc1cscn1", "O=C(Cn1cc(Cl)cn1)Nc1ccc(-c2nn[n-]n2)cc1", "C[C@@H]1CCCC[C@@H]1C(=O)NC1CCN(c2ccc(Cl)cn2)CC1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)N1CCCCCC1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cn1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nnc(NC(=O)c2cccc(-c3nnc(C)s3)c2)s1", "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccccc1Cl", "O=C(Nc1nc2ncccc2s1)c1nc(-c2ccccc2)no1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2cccc(Cl)c2)n1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)cc1[O-]", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Cc1nc(C(=O)N[C@H]2CCN(c3ccc(Cl)cn3)C2)cs1", "Clc1cccc(Cc2noc(Cc3ccc(Cl)cc3Cl)n2)c1", "Cc1nnc(CSc2ccc(Cl)cc2Cl)n1-c1ccccc1", "CC(C)c1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1", "Cn1ncc(C(=O)Nc2csc(-c3ccc(Cl)cc3)n2)n1", "Clc1ccc(-c2nc(COc3cc(Cl)ccc3Cl)no2)cc1", "Clc1ccc(-c2noc(CNc3ccc(Cl)cc3Cl)n2)cc1", "Cc1nnc(NC(=O)c2cn[nH]c2-c2ccc(Cl)cc2)s1", "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc2snnc2c1", "Clc1ccc(-c2nnc(CSc3cc(Cl)ccc3Cl)o2)cc1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "C[C@@H]1CCC[C@H](c2nsc(NC(=O)c3ccn(C)n3)n2)C1", "O=C(Nc1nc2ccccc2s1)c1snnc1C1CC[NH2+]CC1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(OCc2nnc(-c3cccc(Br)c3)o2)c(Cl)c1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nnc(NC(=O)c2noc(-c3ccc(Cl)cc3)n2)s1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "C[NH+](C)C1CC[NH+](Cc2nnnn2-c2cccc(Cl)c2)CC1", "CC(=O)N1CC[NH+](CC(=O)Nc2nc3ccccc3s2)CC1", "Cn1ccc(C(=O)Nc2cn(C)nc2-c2ccccc2)n1", "Cc1sc(-c2ccc(Cl)cc2Cl)nc1CNc1ncccn1", "Cc1nnc(CC(=O)Nc2cnn(-c3ccccc3)c2)s1", "O=C(c1ccc[nH]1)N1CCN(Cc2nc3ccccc3s2)CC1", "c1ccc(-c2nnc(N3CCN(Cc4cccnc4)CC3)s2)cc1", "O=C(NC1CCN(c2ncccn2)CC1)c1nc(Cl)ccc1Cl", "Cc1nccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3Br)cc2)CC1", "Cc1ccc(C(=O)NC2CC[NH+](CC(F)(F)F)CC2)cc1"], "t_gen": 35.126, "t_surrogate": 0.0, "t_oracle": 35.126, "t_ddpp": 4.224, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 550, "cumulative_ddpp_steps": 1100, "wall_sec": 881.408, "elapsed_sec": 39.35}
{"epoch": 22, "f_star": 0.03359874337911606, "n_oracle_calls": 2852, "epoch_fa_scores": [-0.9521123766899109, -0.45674508810043335, -1.550130009651184, -1.1249399185180664, -0.5963220596313477, -0.6543964147567749, -0.8210444450378418, -1.0776619911193848, -1.1717901229858398, -0.6122167706489563, -1.458953619003296, -0.972101628780365, -1.29399573802948, -0.7731775045394897, -0.9245402812957764, -0.7994393110275269, -1.028247594833374, -0.840876579284668, -0.5746161937713623, -0.7617013454437256, -0.8686172962188721, -1.0597748756408691, -0.7700767517089844, -0.6546811461448669, -0.5920934081077576, -0.7820079326629639, -1.563838243484497, -0.5593048334121704, -0.649273693561554, -0.7775571942329407, -0.28325843811035156, -0.773219108581543, -0.6665725708007812, -1.0086846351623535, -0.6565589904785156, -2.5206708908081055, -0.6368188858032227, -0.48768776655197144, -0.5997958779335022, -0.823310911655426, -0.8615363240242004, -1.2146519422531128, -0.5403719544410706, -1.0434883832931519, -1.0562539100646973, -0.5911490321159363, -1.0289126634597778, -0.8431622982025146, -0.580375611782074, -0.923103928565979, -1.2402704954147339, -0.8151044845581055, -0.6018974781036377, -1.1560173034667969, -0.8258927464485168, -0.8209318518638611, -1.2629029750823975, -0.9413042664527893, -0.6235550045967102, -0.6670195460319519, -0.9856430888175964, -1.0077216625213623, -0.8117616772651672, -0.6522702574729919, -1.188258171081543, -0.9435466527938843, -1.5592163801193237, -0.8358387351036072, -0.3090173900127411, -0.7568758130073547, -0.773220956325531, -0.39715614914894104, -0.8991251587867737, -0.6646888256072998, -0.9320688247680664, -0.6514210104942322, -0.9380015134811401, -0.7809184789657593, -0.753831684589386, -0.7398113012313843, -1.187700867652893, -1.4281033277511597, -0.8598883152008057, -0.8764452338218689, -0.44457390904426575, -0.19657500088214874, -0.637061595916748, -0.7516035437583923, -0.7857790589332581, -0.7419093251228333, -0.927067756652832, -0.8083781599998474, -1.7781260013580322, -0.6962378025054932, -1.0354278087615967, -0.7791613936424255, -0.7872714996337891, -0.7539905905723572, -0.7546464800834656, -0.846504271030426, -0.8706454038619995, -0.9068822264671326, -0.9090517163276672, -0.7437427043914795, -0.942084014415741, -0.6748434901237488, -0.882439136505127, -0.8886540532112122, -0.3892611563205719, -0.4629721939563751, -1.56929612159729, -0.3605227470397949, -0.7870569825172424, -0.6901965141296387, -1.1895782947540283, -0.4789066016674042, -0.985597550868988, -1.0430126190185547, -0.8568714261054993, -0.7732237577438354, -1.0734317302703857, -0.9602792263031006, -0.6473820209503174, -0.9179662466049194], "epoch_fa_smiles": ["C[NH+]1CCC(NC(=O)N2CCC(c3ccc(Cl)cc3)CC2)CC1", "Cc1cc(C(=O)Nc2c(Cl)cccc2Cl)n(C2CC[NH2+]CC2)n1", "c1cncc(CNCc2ccc(N3CCCCC3)cc2)c1", "C[C@@H]1CN(C(=O)Nc2ccc(-c3ncccn3)cc2)C[C@H](C)O1", "C[C@H]1Cc2cnc(C(=O)NCc3cccc(Cl)n3)nc2C1", "Clc1ccc(Nc2c(Cl)nc(Cl)n2Cc2ccccc2)cc1", "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC[C@H](c2ccccc2)C1", "C[C@@H]1CN(c2cccc(NC(=O)c3ccccc3)n2)CC[C@@H]1O", "CC1(C)Cc2cc(CNC(=O)c3ncncn3)ccc2O1", "Cc1nc(N)cc(NCc2nnc(-c3ccc(Cl)cc3)o2)n1", "O=S(=O)(Cc1ccc(Cl)cc1)NCc1ccc(Cl)cc1", "CC(C)[NH+]1CC(CNC(=O)c2cnn(C)c2Cl)C1", "O=C(NCc1noc(-c2ccccn2)n1)c1cccs1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cn1", "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccc(Cl)cn1", "Cc1ccc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)nn1", "Cc1cccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "Cn1nnc(C(=O)Nc2ccc(-c3ccc(Cl)cc3)cc2)c1Cl", "Cc1ncc(C(=O)Nc2ccc(Cl)cc2)c(-c2ccccc2)n1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1-c1ccccc1", "O=C(COc1cncc(Cl)n1)Nc1ccc2c(c1)CCC2", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c(Cl)c1", "Cc1ccc(NC(=O)c2cc(C)n(-c3ccc(Cl)cc3)n2)nn1", "Cc1ccc(NC(=O)C2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(COc1ccc(Cl)cc1)N[C@H]1CCS(=O)(=O)C1", "O=C(Cc1cc(Cl)c(Cl)cc1Cl)NCc1cccc(Cl)c1", "O=C(N[C@H]1CCCN(c2cnccn2)C1)c1ccc(Cl)c(Cl)c1", "Cc1noc(-c2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)n1", "O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)c1ccc(Cl)cc1", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cn3)CC2)cc1", "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ccc(Cl)nn2)CC1", "C", "O=C(Nc1cc(Cl)ccc1F)c1cnn(-c2ccc(Cl)cc2)c1", "O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(Cl)nc(Cl)n1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1nccnc1N1CCCCC1", "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC[C@@H]([NH+]2CCOCC2)C1", "Cc1cc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)nc(C)n1", "O=C(NCC[NH+]1CCCC1)Nc1nc2ncccc2s1", "C[NH+]1Cc2nc(NCc3nnnn3-c3ccccc3)sc2C1", "Cc1nc(CCCC(=O)Nc2ccnn2-c2ccccc2)n[nH]1", "C[NH+]1CCN(c2cccc(C(=O)Nc3ccc(Cl)cc3)c2)CC1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "O=C(NCc1ccc(Cl)cc1)C(=O)N1CCc2ccccc21", "Cc1cc(NC(=O)c2ccc(-c3ccccn3)cc2)nc(C)n1", "O=C(Cc1cc(Cl)cc(Cl)c1)Nc1ccc(-c2nn[n-]n2)cn1", "CN1CCC(c2nc(CC(=O)Nc3ccc(Cl)cc3)no2)CC1", "O=C(NC[C@H]1CCC[C@H]1c1ccccc1)c1cnns1", "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccc(Cl)cc2)nn1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)o2)cc1", "Cc1nc(C)c(-c2ccccc2)nc1C", "Cc1cc(C(=O)Nc2ccc(Cl)cc2)c(C)n1-c1ccccc1", "O=C(Nc1nc(-c2ccccc2)ns1)c1ccc2c(c1)CCC2", "O=C(COc1ccc(Cl)cc1Cl)NCc1ccncc1", "Cc1nnn(-c2ccccc2)c1CC(=O)Nc1ccc(F)cc1", "O=C(NC1CCC(c2nncs2)CC1)c1cc2n(n1)CCCC2", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nnc(CNC(=O)Nc2ccc(Cl)cn2)s1", "O=C(NCc1ncc2ccccn12)c1ccc2c(c1)OCCO2", "Cc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nn1", "Cc1ccc(C(=O)Nc2ccc(-c3ccc(Cl)cc3)nn2)nn1", "O=C(Nc1ccc(Cl)c(Cl)c1)C1CC[NH2+]CC1", "C[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ncc1Cl", "CC(=O)Nc1ccc(NC(=O)c2cccnn2)cc1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1Cl)c1nnc(-c2ccc(Cl)cc2)s1", "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1cncc(Cl)n1", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cc1ccc(C(=O)Nc2c(C)nnn2-c2ccccc2Cl)nn1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)c2ccc(-c3ncc(C)s3)cc2)c(Cl)c1", "C[NH+]1CCN(c2ccnc(NC(=O)c3ccc(Cl)cc3)c2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc2nnnn2c1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cn1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1cccc(Cl)n1", "Cc1cc(NC(=O)c2ccc(N3CCSCC3)cc2)nc(C)n1", "O=C(NC1C[NH+](Cc2ccccn2)C1)c1sccc1Cl", "Cc1ccc(CNC(=O)c2ccc(CCCO)s2)cn1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccc(Cl)cc3)C2)nn1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)c1ccc(F)cc1", "O=C(Nc1c(Cl)cc(Cl)cc1Cl)c1ccc(-c2nn[n-]n2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)nn1", "Cc1ccc(NC(=O)c2nnn(-c3ccc(Cl)cc3)c2C)cc1", "Cc1ccnc(NC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1", "C[C@H]1CCC[NH+](CCNC(=O)c2cccc3nc(Cl)ccc23)C1", "Cc1nsc(CNC(=O)N2CCC3(CC[C@@H](C)C3)CC2)n1", "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccc(Cl)cc2)nn1", "NC(=O)Nc1ccc(Cl)cn1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncc(Cl)cn2)CC1", "Cc1cccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)n1", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)nn3)CC2)cc1", "Cc1ccc(C(=O)NC2CCN(c3cccc(Cl)c3)CC2)nn1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)nn2)CC1", "O=C(N[C@H]1CC12CC[NH2+]CC2)c1nnc(-c2ccc(Cl)cc2)s1", "Cn1ccc(NC(=O)N2CCCN(c3ccc(Cl)cn3)CC2)n1", "Cc1cc(Nc2ccc(C(=O)N3CCCCC3)cc2)nc(C)n1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1", "Cc1cncc(C(=O)N[C@H]2CCCC[C@H]2c2ccc(Cl)cc2)n1", "C[NH+]1CCC[C@H](C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)C1", "O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1", "Cc1ccc(C(=O)N[C@@H]2CCO[C@@H](c3ccc(Cl)cc3)C2)nn1", "O=C(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(Br)c(F)c1", "CC(C)c1nc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cs1", "O=C([O-])[C@H]1CCCN(C(=O)NCc2ccncn2)C1", "C[NH+]1CCN(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)CC1", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cccc(Cl)c1", "O=C(Nc1ccc2c(c1)OCO2)c1cnn(-c2ccccc2)c1", "CN1CCCc2cc(NC(=O)Nc3ccc(Cl)cc3Cl)ccc21", "C[C@H]1Cc2cc(CNC(=O)c3cccc(Cl)n3)ccc2O1", "O=C(Nc1ccc(Cl)nc1)[C@H]1CC(=O)N(c2ccccc2)C1", "O=C(c1ccccc1)N1CCN(c2nnc(-c3ccccc3)s2)CC1", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)nn1", "COc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cn1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cn2)CC1", "O=C(Cc1ccc(Br)cc1)Nc1nnc(-c2cccc(Cl)c2)s1", "Cc1ccc(NC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1"], "t_gen": 36.399, "t_surrogate": 0.0, "t_oracle": 36.399, "t_ddpp": 4.13, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 575, "cumulative_ddpp_steps": 1150, "wall_sec": 921.938, "elapsed_sec": 40.53}
{"epoch": 23, "f_star": 0.03359874337911606, "n_oracle_calls": 2976, "epoch_fa_scores": [-1.0821152925491333, -0.9448003768920898, -0.8368366956710815, -0.7945728302001953, -0.8812517523765564, -0.7811765074729919, -0.5629902482032776, -0.785297155380249, -0.7809504866600037, -1.2144591808319092, -1.254233956336975, -0.8758583664894104, -0.389301061630249, -0.2043938785791397, -0.5240261554718018, -0.4686223566532135, -0.9746789336204529, -1.132233738899231, -0.7168025970458984, -0.5825058817863464, -1.456784963607788, -0.9972547292709351, -0.748871386051178, -0.613528847694397, -0.8998288512229919, -0.7445700168609619, -0.8056362271308899, -0.5967146754264832, -1.6413077116012573, -1.3374193906784058, -0.8915174007415771, -1.0407301187515259, -1.2494982481002808, -0.983574628829956, -0.8674823045730591, -1.5081465244293213, -0.3076130449771881, -1.003533124923706, -1.3167225122451782, -0.7379360795021057, -1.348421573638916, -0.7906360626220703, -0.9263597726821899, -0.6845314502716064, -1.1134601831436157, -0.9557284116744995, -0.691767692565918, -0.7613497972488403, -0.9013723731040955, -1.4899553060531616, -1.0833303928375244, -0.9072772264480591, -1.501626968383789, -0.6122809052467346, -0.9860386848449707, -0.7100909948348999, -0.7330834269523621, -1.2960225343704224, -1.0313985347747803, -0.7243098616600037, -1.085241675376892, -0.5004992485046387, -0.986797571182251, -0.6108199954032898, -0.6594269871711731, -0.968789279460907, -0.513495147228241, -1.0648611783981323, -0.9811964631080627, -0.625312864780426, -1.658595085144043, -0.7882292866706848, -0.0921601951122284, -1.2756352424621582, -1.0765928030014038, -0.9426507353782654, -1.526418685913086, -1.3434138298034668, -1.1367548704147339, -0.9344989657402039, -0.5092341303825378, -0.9696035981178284, -0.5687509775161743, -0.8159559369087219, -0.9966602325439453, -0.9666787385940552, -0.9314883351325989, -0.9126706123352051, -0.7208349704742432, -1.5220600366592407, -1.029415488243103, -0.644795835018158, -0.4081057608127594, -0.5962770581245422, -1.1191022396087646, -1.228859305381775, -0.6745066046714783, -0.9727692008018494, -0.6220886707305908, -0.7906122803688049, -0.5815939903259277, -0.7074911594390869, -0.7323799729347229, -0.7315117120742798, -0.5781898498535156, -0.7141408920288086, -0.8940420150756836, -0.6516050696372986, -0.7225284576416016, -0.8138417601585388, -1.6688511371612549, -0.937240719795227, -0.8274442553520203, -0.514708399772644, -1.0293936729431152, -0.8366675972938538, -0.7074861526489258, -1.0923539400100708, -0.7575641870498657, -0.816933810710907, -1.2506897449493408, -1.2252813577651978, -0.8100221157073975, -0.6727724671363831], "epoch_fa_smiles": ["O=C(N[C@H]1CCCC[C@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "Cn1ccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)n1", "C[C@H]1CC[C@H](C(=O)Nc2nc(C3CC[NH+](C)CC3)ns2)C1", "Cc1ccc(NC(=O)N2CCN(c3ccccn3)CC2)c(Cl)c1", "Nc1cnc(NC(=O)c2ccc(-c3ccccc3Cl)cc2)nc1", "Clc1ccc(-c2nc(CNc3ccc(Cl)cc3Cl)no2)cc1", "O=C(Nc1nc2ccccc2s1)c1csc(-c2ccccc2)n1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NCc1ccc(Cl)cn1)c1ccc([N+](=O)[O-])cc1", "CCCCc1nnc(CNCc2ccc(Cl)cc2)s1", "CN(C(=O)c1ccc(N2CC[NH2+]CC2)nc1)c1ccc(Cl)cc1", "CN(C)C(=O)c1cc(Nc2ccc(Cl)cc2Cl)nc(Cl)n1", "Clc1cc(Cl)c(CNc2ccc(-c3nn[n-]n3)nc2)c(Cl)c1", "CC(C)(C)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)nn1", "CC(C)c1cccc(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1", "Cc1nc2ccc(CNC(=O)c3cccc(Cl)c3)cc2[nH]1", "C[C@H](CC(=O)NCc1ccc(Cl)cc1)c1ccc(Cl)cc1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "O=C1Cc2cc(C(=O)NCc3ccccc3)ccc2N1", "C[NH+]1CC[C@@H](C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)C1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "[S-]c1nc(Cc2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1", "C[C@@H](Sc1cccc(F)c1)c1nc(-c2ccc(Cl)cc2)no1", "C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(Cl)cc1", "Cc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cc1ccc(-c2nsc(NCc3ccc(Cl)cc3Cl)n2)cc1", "Cc1ccc(C)c(C(C)C)n1", "CC(C)c1ccc(NC(=O)CCc2ccc(I)cc2)cc1", "C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1", "C[C@@H](Cc1ccccc1)Nc1nc(-c2cccc(Cl)c2)cs1", "Cn1ncnc1CNC(=O)Nc1ccc(Cl)cc1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "Clc1ccc(CNCCOc2ccccc2Cl)cc1", "Clc1ccc(-n2nnnc2SCc2c(Cl)cccc2Cl)cc1", "O=C(CCOc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1", "CCOc1ccc(C(=O)Nc2nc(C)ns2)cc1", "O=C(Nc1ccc(N2CC[NH2+]CC2)cc1)c1ccc(Cl)cc1Cl", "CC(C)(C)c1ccc(NC(=O)CN2CCNC2=O)cc1", "Cc1ccc(NC(=O)c2ccc(C(C)(C)C)nn2)c(F)c1", "O=C(Nc1ccc2sccc2c1)c1csc(-c2ccccc2)n1", "Clc1ccc(Cc2noc(Cc3ccc(Cl)cc3Cl)n2)cc1", "c1ccc(Cc2nc(-c3ccc(-c4ccccc4)nc3)no2)cc1", "CN(C(=O)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)nc1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)nn1", "Clc1ccc(CNc2nc(Cl)cnc2-c2ccccc2)cc1", "O=C(Nc1ccnn1-c1cccc(Cl)c1)c1ccc(Cl)s1", "O=C(Cc1ccc(Br)cc1)NC[C@H](O)Cc1ccccc1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(Nc1nc2ccccc2s1)c1ccn(-c2ccccc2)n1", "CC(C)(C)c1ccc(NC(=O)CCc2ccccc2)cn1", "CC(C)c1ccc(CNc2nc3ccc(Cl)cc3n2C)cc1", "CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1", "Clc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "CN(Cc1ccc(Cl)cc1)c1nnc(-c2ccc(Cl)cc2)s1", "CN(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(Cl)cc1", "O=C(c1ccc(Nc2nc3ccccc3s2)cc1)N1CCCC1", "O=C(Nc1ncccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "CN1CCN(c2ccc(NC(=O)c3cncnc3)cc2)C1=O", "O=C(Nc1ccccc1Cl)c1ccn(-c2ccc(Cl)cc2Cl)n1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cn1nc(-c2cccc(Cl)c2)nc1NCc1cccc(Cl)c1", "Cn1ccc(C(=O)Nc2ccnn2-c2cccc(Cl)c2)n1", "CC(C)(C)c1ccc(C(=O)Nc2ccc(I)cc2F)nn1", "CC(C)c1ccc(NC(=O)c2ccc3c(c2)CNC3)cc1", "Cc1ccc(NC(=O)[C@@H](C)Oc2c(Cl)cccc2Cl)cc1", "NS(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1F", "Cc1ncccc1C(=O)N1CCCCC1", "Clc1ccc(-c2cccc(CNc3ccc(Br)cn3)n2)cc1", "Clc1ccc(CNCc2nc3cc(Cl)c(Cl)cc3[nH]2)c(Cl)c1", "CCOc1ccc(C(=O)Nc2nnc(C)s2)cc1", "O=C(CCOc1ccc(Cl)cc1Cl)Nc1ccc(F)cc1", "C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N)cc1", "CNc1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)cc1", "O=C(CCCc1ccc(Cl)cc1)NCc1cccc(Cl)c1", "CC1Cc2cc(CNCc3ccc(Cl)nc3)ccc2O1", "C[C@H](C(=O)Nc1ccc(Cl)cc1)N(C)c1ccc(Cl)cc1", "Clc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)o2)cc1", "C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N)nc1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "C[C@H](Oc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2)no1", "C[C@@H](Oc1ccc(Cl)cc1)c1noc(-c2ccc(Cl)cc2)n1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1", "O=C(NCC1CCCCC1)Nc1ccc(Cl)nc1", "O[C@H]1C[C@H](Cc2ccccc2)[NH+](Cc2ccc(Cl)cc2Cl)C1", "Fc1ccc(-c2nnc(SCc3cc(Cl)ccc3Cl)o2)cc1", "Clc1ccc(CSc2nnnn2-c2ccc(Cl)cc2Cl)cc1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "CCNC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1", "CC1Cc2cc(CNCc3cccc(Cl)c3)ccc2O1", "C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl", "C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl", "Sc1nnc(Cc2ccccc2)n1Cc1ccc(Cl)cc1Cl", "Clc1ccc(C[NH+]2CC[C@@H](Cc3ccc(Cl)cc3Cl)C2)cc1", "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)ns1", "Clc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cn1cc(CNc2ccc(Cl)cc2Cl)c(-c2ccccc2)n1", "O=C(N[C@H]1CC[NH2+]C[C@@H]1c1ccccc1)c1cccc(Cl)c1Cl", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cn1cc(C(=O)Nc2n[nH]c(-c3ccc(Cl)cc3)n2)cn1", "Cc1nc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cs1", "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(c2ncccc2Cl)C1", "O=C(NC[C@@H](O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1", "CC(C)(O)CC(=O)Nc1ccc(OC(C)(C)C)cc1", "CC(C)(C)NC(=O)C(=O)Nc1ccc(Cl)c(Br)c1", "CN(C(=O)c1ccc(-c2nn[n-]n2)cc1)C1CC[S+]([O-])CC1", "CN(C(=O)c1ccccc1Cl)c1nc(-c2ccc(Cl)cc2)cs1", "C[C@@H](Cc1ccc(F)cc1)N(C)C(=O)c1ccc(Cl)cc1", "C[C@@H](Sc1ccc(Cl)cc1)c1nnc(-c2ccc(Cl)cc2)o1", "Clc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cc1ccc(C[NH+]2CCCN(C(=O)c3ccnn3C)CC2)cc1", "Cc1cc(NCc2ccc(Cl)cc2Cl)n(-c2ccccc2)n1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "c1ccc(Cc2noc(-c3ccc(-c4ccccc4)cc3)n2)cc1", "c1ccc(CC(c2nc(-c3ccccc3)no2)c2cccs2)cc1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)cc1Cl", "Cc1cnc(NC(=O)c2cc(-c3ccc(Cl)cc3)ns2)s1"], "t_gen": 34.575, "t_surrogate": 0.0, "t_oracle": 34.575, "t_ddpp": 4.096, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 600, "cumulative_ddpp_steps": 1200, "wall_sec": 960.61, "elapsed_sec": 38.671}
{"epoch": 24, "f_star": 0.03359874337911606, "n_oracle_calls": 3100, "epoch_fa_scores": [-1.4742861986160278, -1.307857871055603, -0.9313520789146423, -1.0043461322784424, -0.735398530960083, -0.6865451335906982, -0.8407986164093018, -0.8185047507286072, -1.4980665445327759, -2.028329849243164, -0.635162353515625, -0.9432725310325623, -1.2398960590362549, -0.8415415287017822, -0.7216248512268066, -0.5727757215499878, -0.9924677610397339, -1.0975035429000854, -0.5973820090293884, -1.0135856866836548, -1.252029538154602, -0.796074628829956, -1.1103241443634033, -0.9062016010284424, -0.8674781322479248, -0.9812085628509521, -0.7458369731903076, -0.713448703289032, -1.5821157693862915, -1.024920105934143, -1.5805569887161255, -0.3778347671031952, -1.1063663959503174, -0.7695510387420654, -0.7137603759765625, -0.9727239012718201, -1.4699490070343018, -0.7105029225349426, -0.4971470236778259, -0.606060802936554, -0.8460315465927124, -1.0338786840438843, -0.7544029355049133, -0.7574424743652344, -0.7772794365882874, -0.9789205193519592, -0.9386246800422668, -1.0223360061645508, -0.7459979057312012, -0.9984665513038635, -1.0806738138198853, -1.0135834217071533, -0.9315299987792969, -0.8958536386489868, -0.6897314190864563, -0.38708123564720154, -1.367479920387268, -0.6684657335281372, -0.8195467591285706, -0.6176673769950867, -1.126094937324524, -0.9010165929794312, -1.6018861532211304, -0.6003937125205994, -0.8549801111221313, -0.9001408815383911, -1.3144422769546509, -1.0907100439071655, -0.7970702648162842, -0.7221065759658813, -0.7350558042526245, -0.514211893081665, -0.5058903694152832, -0.7718719840049744, -0.7609809041023254, -0.6700692176818848, -0.5580651760101318, -1.6217366456985474, -0.6462677121162415, -0.7951905727386475, -0.6456422805786133, -1.663591742515564, -1.0807191133499146, -0.891874372959137, -1.1593036651611328, -0.6802136301994324, -0.554570198059082, -0.4874783456325531, -0.8133686184883118, -0.6313742995262146, -0.772670567035675, -0.6184424161911011, -0.7281380891799927, -0.933701753616333, -0.7008951306343079, -0.7140622138977051, -0.8659246563911438, -0.16233842074871063, -0.7547662854194641, -0.6870564818382263, -0.6600821614265442, -0.7102028727531433, -0.5273666977882385, -0.9327279329299927, -0.5374662280082703, -0.9953438639640808, -1.4463385343551636, -1.006308674812317, -1.4956729412078857, -0.5052358508110046, -1.1016896963119507, -0.9791778922080994, -0.852754533290863, -0.687776505947113, -0.8007299900054932, -1.0295732021331787, -1.092806100845337, -1.0465580224990845, -0.6373822689056396, -0.9793243408203125, -1.1627769470214844, -0.7726691961288452, -0.950283408164978, -1.2147868871688843], "epoch_fa_smiles": ["C[C@@H]1C[C@H](C)CN(C(=O)C(=O)NCc2ccccc2)C1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cn1", "O=C(CCNc1ccc(-c2nn[n-]n2)cc1)c1ccc(Br)cc1", "CN1CCN(c2ccc(NCc3ccc(Cl)cc3)nn2)CC1", "Cn1cc(-c2nn[n-]n2)c(C(=O)Nc2ccc(Cl)cc2)n1", "O=C(Nc1nc(-c2ccccc2)ns1)c1nc2ccccc2s1", "O=C(Nc1nnc2ccccn12)c1ccc(-c2nc[n-]n2)cc1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "CC1(C)CCC(=O)C1(O)CNCc1ccc(Cl)cc1", "C1CC[NH+](C2CC2)C1", "Cn1ncc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(NCc1ccc2c(c1)CCCN2)c1ccc(Cl)nc1", "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Cl)cc2)C1", "Clc1ccc(CNc2nccc(-c3ccc(Cl)cc3)n2)cc1", "Cc1nnn(C)c1C(=O)Nc1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(C(F)(F)F)cc1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cn1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)nc1", "Cn1ccc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "Cc1cnn(Cc2nc(Cc3ccccc3)no2)c(=O)c1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nc[n-]n2)cc1", "Cc1nc(C)n(-c2ccc(NCc3ccc(O)cc3)cc2)n1", "O=C(CCc1ccc(Cl)cn1)Nc1cccc(-c2nn[n-]n2)c1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Br)cc1", "Cn1cc(C(=O)Nc2nc(-c3cccc(Cl)c3)ns2)cn1", "Clc1ccccc1-c1noc(C[NH+]2CCC(c3nn[n-]n3)CC2)n1", "NC(=O)c1ccc(-c2nn[n-]n2)cc1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)nn2)CC1", "O=C(NC[C@H]1CCCCO1)Nc1cccc(Cl)n1", "Clc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "Clc1ccc(CNc2cnc(-c3ccc(Cl)cc3)nn2)cc1", "Cc1noc(-c2ccc(OCc3ccc(Cl)cc3Cl)cn2)n1", "c1csc(-c2ccc(NCc3cc4n(n3)CCCC4)cc2)n1", "O=S1(=O)CC[C@H](NCc2ccc(-c3nn[n-]n3)cc2)C1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(NCc1nc2cc(Br)ccc2s1)c1cccc(Cl)n1", "O=C(Nc1nc2cccnc2s1)c1ccc(-c2nn[n-]n2)cc1", "Clc1ccc(C[NH+]2CCC(Nc3ccc(Cl)nn3)CC2)cc1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(NCc1ccccc1Cl)c1ccc2c(c1)[C@H]1C[C@@H]2C1", "O=C(NCc1ccc(Cl)cc1)c1nc2ccc(F)cc2s1", "CN1C[C@@H](C(=O)NCc2ccc(Cl)cc2Cl)CCC1=O", "C[C@H](O)CC[NH+]1CC[C@H](NC(=O)c2ccc(Cl)c(F)c2)C1", "Fc1cnc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1", "C[C@@H]1C[C@@H]([NH2+]Cc2ccc(N)nn2)C[C@H](c2ccccc2)C1", "Cc1ccc(CC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nn1", "O=C(CCc1cccc(Cl)c1)NCc1ccc(Cl)cc1F", "Cn1ccc(C(=O)N[C@H]2CCO[C@@H]2c2ccc(Cl)cc2)n1", "Cn1ccc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "Cc1ccc(C(=O)N[C@H]2CCC[C@H](c3ccccc3)C2)c(C)n1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2[nH]1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "Clc1ccc(-c2nsc(NCc3ccc(Cl)cc3Cl)n2)cc1", "CCC(C)(C)C(=O)Nc1cccc(Nc2ncccn2)c1", "O=C(NCc1ccc(Cl)nc1)c1cc2ccc(Cl)cc2s1", "Cn1cc(-c2cnc(NC(=O)c3ccc(Cl)nc3)s2)cn1", "Cn1nc(NCc2ccc(Cl)cc2Cl)nc1-c1ccccc1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)nc1", "O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)s2)no1", "CCNC(=O)c1ccc(NC(=O)C(C)F)cc1", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1C[C@H]1c1ccc(Cl)cc1", "C[C@H]1CN(Cc2nnc(Cc3ccccc3)n2C)C[C@H](C)N1", "Cn1cc(NC(=O)c2cnnn2-c2cccc(Cl)c2)cn1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(C[NH+]2CCN(Cc3ccccn3)CC2)cc1Cl", "Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cc1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(F)c1", "Cn1nc(-c2ccc(Cl)cc2)nc1SCc1ccc(Cl)nc1", "Clc1cccc(-c2nsc(COc3ccc(Cl)cc3Cl)n2)c1", "Cn1ccnc1-c1ccc(Cl)cc1NCc1ccc(Cl)cc1", "Clc1ccc(-c2noc(COc3cc(Cl)cc(Cl)c3)n2)cc1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)no2)s1", "Cc1nnc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)s1", "O=S(=O)(CCc1ccccc1)NCc1ccc(Cl)cc1", "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "O=C(CCc1ccc(Cl)cc1)NCc1cncc(Cl)c1Cl", "Cc1nc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)sc1C", "N#Cc1ccc(NC(=O)c2cccnc2)cc1", "Clc1ccc(CCNCc2ccccc2Cl)c(Cl)c1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1", "c1ccc(Cc2nc([C@@H]3CCCC[C@@H]3c3ccccc3)no2)cc1", "Cc1nc2nc(CNCc3ccc(Cl)cc3)sc2n1C", "O=C(Nc1ccccc1-c1nn[n-]n1)c1cnc2nn[nH]c2c1", "Clc1ccc(-c2nsc(COc3ccc(Cl)cc3Cl)n2)cc1", "Cc1ccc(Cl)cc1OCc1nc(-c2ccc(Cl)cc2)no1", "Clc1ccc(-c2noc(CNc3ccc(Cl)cc3Cl)n2)cc1", "O=C(Nc1ccncc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nnnn2c1", "Cc1ccc(NC(=O)N2CCN(c3ncc(Cl)cn3)CC2)cn1", "Cc1ccc(CNC2CCN(c3ncc(Cl)cn3)CC2)cc1", "Clc1ccc(N2CCC(NCc3ncccn3)CC2)cc1Cl", "Cc1nc(NCc2ccc(Cl)nc2)nc(-c2ccccc2)n1", "Clc1ccc(NCc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "Clc1cccc(Cc2nnc(Nc3nc(Cl)ncc3Cl)s2)c1", "Clc1ccc(N2CCC(NCc3cccc(Cl)n3)CC2)nc1", "O=C(Nc1nc2ccccc2s1)c1nnc(-c2ccccc2)s1", "O=S(=O)(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1nc(-c2ccc(Cl)s2)ns1)c1ccc(Cl)cc1", "Fc1ccc(NCc2cc(-c3cccc(Cl)c3)ncn2)cc1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "Cc1cccc(N2CC[C@H](NC(=O)c3ccn(C)n3)C2)n1", "O=C(Nc1ccc(O)cc1)C(=O)Nc1ccc(Br)cc1", "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1cnc(-c2ccccc2)s1", "c1ccc(CNc2nc3n(n2)CCCC3)cc1", "Clc1ccc(-c2nsc(COc3ccc(Cl)cc3Cl)n2)cc1", "Cc1ccc(CNC(=O)c2cn3ccc(Cl)cc3[nH+]2)cc1", "Cc1cc(C)nc(NCc2ccc(-c3ccccn3)cc2)n1", "c1ccc(-c2nsc(Nc3ccc(-c4ccncc4)cc3)n2)nc1", "Clc1ccc(CNc2nc(Cl)nnc2-c2ccccc2)cc1", "Cc1ccc(Nc2nnc(C)n2Cc2ccccc2)c(Cl)c1", "c1ccc(Cc2noc(-c3ccc(-c4ccccc4)nn3)n2)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Cn1cc(NC(=O)C(=O)Nc2ccc(Cl)cc2Cl)cn1", "Cc1nc(N2CCCCC2)ccc1NC(=O)c1ccc(Cl)nc1", "Cc1cc(NC(=O)c2ccc(C(=O)[O-])cc2)nc(C)n1", "c1ccc(-c2noc(C[NH+]3CCN(c4ccccn4)CC3)n2)cc1", "Fc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Clc1ccc(N2CCC(NCc3ccccc3)CC2)c(Cl)c1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Br)nc1"], "t_gen": 34.503, "t_surrogate": 0.0, "t_oracle": 34.503, "t_ddpp": 4.574, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 625, "cumulative_ddpp_steps": 1250, "wall_sec": 999.688, "elapsed_sec": 39.077}
{"epoch": 25, "f_star": 0.03359874337911606, "n_oracle_calls": 3224, "epoch_fa_scores": [-0.5359438061714172, -1.1337406635284424, -1.0545380115509033, -0.8309080004692078, -1.10758376121521, -0.5302876830101013, -0.9936808347702026, -1.0974111557006836, -0.6346442103385925, -0.6133414506912231, -1.220159649848938, -0.7532503604888916, -0.9835981726646423, -0.8666596412658691, -0.5487071871757507, -0.66838538646698, -1.1565271615982056, -1.0034573078155518, -0.8359622955322266, -0.8917325139045715, -0.8046100735664368, -0.8111413717269897, -1.803611397743225, -0.281467080116272, -1.013087511062622, -0.7532007098197937, -0.7849763035774231, -0.806990921497345, -1.2242351770401, -0.9707229733467102, -1.0026276111602783, -1.1329917907714844, -0.9402984976768494, -0.7275292873382568, -0.44713491201400757, -0.9005097150802612, -0.8473731875419617, -0.7602580189704895, -0.595036506652832, -0.8705293536186218, -0.9467266798019409, -0.8034075498580933, -0.8426030874252319, -0.6314512491226196, -1.0307421684265137, -0.8038221597671509, -0.8609727621078491, -0.7188149094581604, -0.8548398613929749, -0.45546361804008484, -1.00310480594635, -1.258873701095581, -0.4071725606918335, -0.8215612769126892, -1.0957188606262207, -0.8936222791671753, -0.8766188621520996, -1.0825546979904175, -0.3247974216938019, -0.6900604963302612, -0.8868345022201538, -0.7095380425453186, -0.7799240946769714, -1.006719708442688, -0.7516958713531494, -0.7720993757247925, -0.862390398979187, -0.9342718124389648, -1.0146816968917847, -0.9942237734794617, -1.0735684633255005, -0.7438974976539612, -0.856870710849762, -0.8324958682060242, -1.1151663064956665, -0.8991675972938538, -1.8498154878616333, -1.1628977060317993, -0.8225383162498474, -0.9038915038108826, -0.7231312394142151, -1.4706560373306274, -1.0751428604125977, -0.8340272307395935, -1.7565760612487793, -0.6293243169784546, -1.091243028640747, -1.3024351596832275, -0.8989125490188599, -0.6035317182540894, -1.295261025428772, -0.6973864436149597, -0.7173575758934021, -0.3734716773033142, -0.5282086133956909, -0.7820720076560974, -1.1084834337234497, -0.5248637795448303, -0.6829187870025635, -1.0734277963638306, -1.0319842100143433, -0.8265363574028015, -1.2724922895431519, -1.1664915084838867, -0.6417722105979919, -0.9103531837463379, -0.7924447059631348, -1.5991227626800537, -0.9270034432411194, -1.5101969242095947, -0.6163569688796997, -1.6035526990890503, -0.7225268483161926, -0.6680061221122742, -0.7863456606864929, -0.7458450198173523, -0.8367076516151428, -1.3128105401992798, -0.862301230430603, -0.9035024046897888, -1.202947974205017, -1.49296236038208, -1.8040708303451538, -1.0677767992019653], "epoch_fa_smiles": ["O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)nc1", "CC(C)[C@H](C(=O)NCc1ccc(Cl)nc1)c1ccccc1", "C[C@H]1CCCCN1C(=O)c1ccc(Nc2ccc(F)cc2)cc1", "Cc1nnc(-c2ccc(NC(=O)c3cnc(C)s3)cn2)o1", "Cc1cncc(C(=O)Nc2ccc(N3CCCCCC3)cc2)n1", "Cc1nnc(C(=O)Nc2nnn(-c3ccc(Cl)cc3)n2)s1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nn3)CC2)cc1", "Clc1ccc(NC2CCN(Cc3cccc(Cl)c3)CC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1cc2cccnc2s1", "Cc1cc(C(=O)NCc2nc3ccccc3s2)nc(C)n1", "Cn1ccnc1CNC(=O)N1CCC2(CC1)CC[NH+](C)C2", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)nc3)cn2n1", "O=C(c1cc2ccccc2s1)N1CCN(Cc2ccn[nH]2)CC1", "Cn1c(S)nnc1-c1cccc(NC(=O)CC2CCCCC2)c1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NC1CCN(c2ccccc2)CC1)c1ncc(Cl)cc1Cl", "CN1CCN(c2cccc(NC(=O)c3cccnc3)c2)C1=O", "Cn1ccc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)n1", "CC(C)(C)c1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)cc1", "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCNCC2)cc1", "Cc1ncsc1C(=O)Nc1ccc(N2CCC(C)C2=O)cc1", "Clc1ccc(CNC2CCCN(c3ccccn3)C2)cc1Cl", "SCc1ccc(Br)cc1", "Clc1nc2ccccc2nc1CSc1nnc(-c2ccccc2)s1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2ncsc2c1", "Fc1cccc(CNc2ncnc(-c3ccc(Cl)cc3)n2)c1", "Cc1ncc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)s1", "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)nn1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccn1", "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)nc1", "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)nc1", "Cc1ccc(C(=O)NCc2nc3ccc(F)cc3[nH]2)cc1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Clc1cc(Cl)c(CSc2nc(-c3ccccc3)no2)c(Cl)c1", "O=C(NC1CCN(c2cccnc2)CC1)c1ccc(F)cc1Cl", "Cc1cc(C(=O)Nc2cnn(-c3cccc(Cl)c3)n2)n[nH]1", "O=C(c1nccnc1Br)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ns1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "c1cc2c(cc1CNc1ccc(-c3nn[n-]n3)cc1)CCC2", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1nnc(-c2ccccc2)s1)N1CC[NH+]2CCC[C@H]2C1", "O=C(Nc1ncccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(NCc1ccc(Cl)cn1)c1ccc2c(c1)CCCN2", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCCC2C1", "O=C(NCc1ccc(Cl)cc1)c1cc2cc(F)ccc2s1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1", "C[C@H](C(=O)NCc1nc2ccccc2s1)c1cnn(C)c1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "C[C@@H]1CN(C(=O)Nc2ccc(C(F)(F)F)cc2)CCC[NH2+]1", "CN1CCN(c2ccc(COc3ccc(Cl)cc3)cc2)CC1", "Cn1nnnc1-c1cc(Cl)cnc1NCc1ccc(Cl)cc1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "[NH3+]c1cccc(CNC(=O)c2cn3cc(Cl)ccc3[nH+]2)c1", "Cc1ccc(CNC(=O)c2cc3cc(Cl)ccc3s2)cn1", "Cc1nc2ccc(C(=O)NC[C@H]3CCC[NH+](C)C3)cc2s1", "Clc1ccc(C[NH+]2CCC[C@@H](Cc3ccccc3)C2)cc1Cl", "Fc1cc(Cl)cc(Cl)c1CNc1nc(-c2ccccc2)ns1", "Clc1ccc(-c2nc(Cl)nc(NCc3ccccc3)n2)cc1", "Cc1ccc(NC(=O)N2CCN(c3cccnc3)CC2)c(Cl)c1", "O=C(Nc1nc(-c2cccnc2)ns1)c1cc2ccccc2s1", "Cc1nnc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2[nH]1", "Nc1nccnc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "Cc1cc(C)nc(C(=O)NCc2nc3ccccc3s2)c1", "Cn1ccc(C(=O)Nc2ncnn2-c2ccc(Cl)cc2)n1", "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n[nH]1", "Cc1cc(-c2ccccc2)nc(NCc2ccc(N)cc2)n1", "CC[C@H](C(=O)NCc1ccnc(N)n1)c1ccc(Cl)cc1", "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1C(=O)c1ccccc1", "Cc1nccnc1N1CCC[C@H](C(=O)Nc2ccc(Cl)cc2)C1", "Cc1nc2ccc(CNC(=O)[C@H]3CCC[NH+](C)C3)cc2s1", "O=C(Nc1ncccn1)C1(c2ccc(Cl)cc2Cl)CCCCC1", "c1ccc(-c2ccc(-c3nc(Cc4ccccn4)no3)cc2)cc1", "CC(C)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)nn1", "c1ccc(CNCC2CCCC2)cc1", "CN1CCC(NCc2ccccc2-c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(-c2nc[n-]n2)cc1)c1nc2ccccc2s1", "c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCC([NH+]2CCSCC2)CC1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Cc1ccc(Cl)cc1)Nc1nn[n-]n1", "Cc1ccnc(NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)n1", "C[C@H]1CCCN(C(=O)NCc2cc3cc(Cl)ccc3s2)C1", "c1cc2c(cc1C1CC1)CCN2", "O=C(Nc1ccc(Cl)cn1)Nc1nc2cc(Cl)ccc2s1", "CCc1ccc(N2CCN(C(=O)Cc3ncccn3)CC2)cc1", "Nc1ccc(OC(=O)C(=O)Nc2ccc(Cl)cc2)cn1", "Cc1ccc2cc(C(=O)NCc3ccc(N)nc3)sc2c1", "O=C(NCc1nc2ccc(F)cc2s1)c1ccc(Cl)nc1", "O=C(NCc1ccc(Cl)cc1)N1CCC2(CCSCC2)C1", "C[NH+]1CCC[C@H](NC(=O)Nc2nc3ccc(Cl)cc3s2)C1", "O=C(Nc1cnc(N2CCOCC2)nc1)c1ccc(Cl)cc1Cl", "O=C(Nc1nnc(Cl)s1)c1nc(-c2ccc(Cl)cc2)ns1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Br)s1", "Cc1nsc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)nn1", "Cc1nnc(-c2nnc(NC(=O)c3ccc(F)cc3)s2)s1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "Cc1ccn2nc(C(=O)NCc3ccc(Cl)cc3)cc2c1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ccccc2s1", "O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCOCC1", "[NH3+][C@H]1CCCN(C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "Clc1cccc(-c2nnc(CNc3cc(Cl)ccc3Cl)o2)c1", "c1cc(N2CCSCC2)ccc1C[NH+]1CCN(c2nn[n-]n2)CC1", "O=C(c1cccnc1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(NCc1cccnc1)Nc1cccc(Br)c1", "O=C(Nc1ccc(Cl)nn1)[C@H]1CCN(c2ccccc2)C1=O", "O=C(NCc1ccccn1)Nc1cccc(Cl)n1", "COc1ccc(-c2nnc(Nc3nc(C)cc(C)n3)s2)cc1", "COc1ccc(CNC(=O)c2ccn(C)n2)cc1", "C[C@@H]1CC(=O)N(c2cc(NCc3nn[n-]n3)ccc2Cl)C1", "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3s2)nc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nnc2ccccn12", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1cccc(CNc2nccc(-c3ccc(Cl)cc3)n2)n1", "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Br)cc2)C1", "O=C(c1cccc(Cl)c1)N1CCN(Cc2ccccc2Cl)CC1", "Clc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)o2)cc1", "CN1CCN(c2ccc(NCc3ccc(Cl)cc3)cc2)CC1", "c1n[nH]c(CNCc2ccc(-n3cncn3)cc2)n1", "O=C(NCC1CC1)c1cncs1", "CC1CC(NC(=O)N2CCCC[C@H]2c2ccc(Cl)cc2)C1"], "t_gen": 34.816, "t_surrogate": 0.0, "t_oracle": 34.816, "t_ddpp": 3.946, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 650, "cumulative_ddpp_steps": 1300, "wall_sec": 1038.45, "elapsed_sec": 38.762}
{"epoch": 26, "f_star": 0.03359874337911606, "n_oracle_calls": 3348, "epoch_fa_scores": [-0.8481484651565552, -0.6599357724189758, -1.0872690677642822, -0.9146608114242554, -0.7767007350921631, -1.314002275466919, -1.0835801362991333, -0.6858981251716614, -1.470992088317871, -0.585159420967102, -0.7621816396713257, -1.0280190706253052, -0.9018986821174622, -0.8195740580558777, -0.565472424030304, -0.8677700757980347, -0.9099809527397156, -0.6956849694252014, -0.9379516839981079, -1.0152587890625, -0.6195816993713379, -1.2003365755081177, -0.9438864588737488, -0.897204577922821, -0.7586910724639893, -0.9651120901107788, -1.2468796968460083, -0.9117652177810669, -0.7664905786514282, -0.852315366268158, -0.8275807499885559, -0.7527680993080139, -1.0998855829238892, -1.0193917751312256, -0.9587142467498779, -0.4996916353702545, -0.6708407998085022, -0.8994603157043457, -0.4268764555454254, -1.6576459407806396, -0.6420714855194092, -0.9725525975227356, -0.5632496476173401, -0.73735511302948, -0.7313055396080017, -1.0131304264068604, -0.4901898205280304, -0.7256311774253845, -0.9419194459915161, -1.1390162706375122, -0.865431547164917, -1.068742275238037, -0.53416907787323, -0.857488751411438, -1.0540523529052734, -0.9617453217506409, -0.9093259572982788, -0.46071329712867737, -0.6248879432678223, -0.34083741903305054, -0.8774023652076721, -1.1041810512542725, -0.9829609990119934, -0.9600250124931335, -0.8389132618904114, -1.1759250164031982, -0.6919851899147034, -1.281196117401123, -0.6266258358955383, -0.7141078114509583, -0.9581356644630432, -0.7807894945144653, -0.8215009570121765, -0.7304259538650513, -0.7521607279777527, -0.8988915085792542, -0.5545997023582458, -0.8880695700645447, -1.069688320159912, -0.8032215237617493, -1.0585825443267822, -0.8353727459907532, -0.8438057899475098, -0.6403679251670837, -1.445331335067749, -1.138855218887329, -0.8102912902832031, -0.4782942533493042, -0.6599260568618774, -0.8125240802764893, -0.7028507590293884, -0.7249946594238281, -0.5144017934799194, -0.8570253849029541, -0.6390373110771179, -1.1583341360092163, -1.2861076593399048, -0.4989754855632782, -0.822990357875824, -0.999164342880249, -0.9842768311500549, -1.0662078857421875, -0.7265875935554504, -0.5524516105651855, -0.9747204780578613, -0.7895471453666687, -1.1821293830871582, -0.5626488924026489, -0.6006839871406555, -0.39345377683639526, -0.6954079866409302, -0.6984763145446777, -0.5572926998138428, -0.7993744015693665, -0.5318052172660828, -0.6919937133789062, -0.7927508354187012, -1.1231045722961426, -0.7681633830070496, -1.0855518579483032, -0.691982090473175, -1.7486828565597534, -0.9533978700637817, -1.5037219524383545], "epoch_fa_smiles": ["O=C(Nc1nc2ccccc2s1)c1ccc(-c2ccccc2)nc1", "Cc1cc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)nc(C)n1", "Cn1cc(C(=O)N2CCN(Cc3ccc(Br)cc3)CC2)cn1", "Cn1cc(C(=O)N[C@@H]2CCCC[C@H]2c2ccc(Cl)cc2)cn1", "Cc1nnc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)s1", "CCC1CCCCC1C(=O)NCc1ccccc1C#N", "C[C@@H]1C[NH+](CCNC(=O)c2ccc3ncsc3c2)C[C@@H](C)O1", "C[C@H]1Cc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc2O1", "c1ccc(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1", "O=C(Nc1nc(-c2ccccc2)ns1)c1ccc(Cl)c(Cl)c1", "CCc1noc(C2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)n1", "O=C(NCc1ccc(O)cc1)c1ccc2cc(Cl)ccc2n1", "c1ccc(COc2ccc(-c3nc4c(s3)C[NH2+]CC4)cc2)nc1", "O=C(N[C@H]1CCCC[C@@H]1c1ccccc1)c1nc2ccccc2s1", "Cc1ncc(C(=O)Nc2nnc(-c3ccccc3)s2)nc1C", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2ccncc2)cc1", "Cc1ncc(C(=O)Nc2ccc(-c3noc(C)n3)cc2)cn1", "Cc1nnc(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "NC(=O)c1ccc(C(=O)N2CCC(c3ccncn3)CC2)cc1", "N#Cc1ccccc1NC(=O)Cc1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1nnn(-c2cccc(Cl)c2)n1)c1ccc(Cl)cn1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cn1", "C[NH+]1CCC(C(=O)Nc2ccnn2-c2cccc(Cl)c2)CC1", "Cc1noc(C2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1", "O=C(c1cn[nH]c1-c1ccccc1)N1CCC(c2nn[n-]n2)CC1", "O=C(Nc1ccc2n[nH]nc2c1)[C@H]1CCCN(c2ccccc2)C1", "O=C(NC1CCNCC1)C(=O)N1CCC(c2ccccc2)CC1", "Cc1ccc(C(=O)Nc2nc(C)nn2-c2ccccc2)nc1", "Cc1nnc(N2CCC(C(=O)Nc3ccc(Cl)cc3)CC2)s1", "O=C(Nc1noc(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1", "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)nn1", "Cc1csc(C[NH+]2CCN(C(=O)c3ccc(Cl)cn3)CC2)n1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)c(O)c1", "Cc1cc(NC(=O)COc2ccc(Cl)cc2)nc(Cl)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc(Br)c(Cl)n1", "Cc1nc2c(s1)C[NH+](Cc1ccc(Cc3nn[n-]n3)cc1)CC2", "Cn1ccc(C(=O)N[C@H]2CCCN(c3cccc(Cl)c3)C2)n1", "O=C(Nc1nnc(-c2cccc(Cl)c2)s1)c1ccc(Cl)nn1", "CC(=O)Nc1ccc(NCCc2ccccc2)cc1", "O=C(Nc1nc2cccnc2s1)c1ccc(-c2ccccc2)nn1", "Cn1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccc(Cl)cc2)n1", "O=C(c1ccc(-c2nn[n-]n2)cc1)N1CCC(c2nn[n-]n2)CC1", "CC(C)c1ccc(C(=O)N2CCN(c3ncccc3N)CC2)cc1", "O=C(Nc1nc2cnccc2s1)c1ccc(N2CCCCC2)cc1", "Cc1cccc(C(=O)Nc2ccc(-c3noc(C)n3)cc2)n1", "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1", "Cc1ccc(C(=O)N2CCC[C@H](Cc3nc(C)cs3)C2)nn1", "Cn1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)n1", "NC(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "C[C@@H]1C[C@@H](NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)CC[NH2+]1", "O=c1nc(Cl)nc(OCc2ccccc2)n1-c1ccccc1", "O=C(Nc1nn[n-]n1)c1ccc(-c2ccc(Cl)c(Cl)c2)nc1", "Cc1nc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cs1", "C[C@H]1CN(C(=O)Nc2cccc(-c3nn[n-]n3)c2)C[C@H](C)O1", "O=C(Nc1cccc(F)c1)c1ccn(-c2ccc(Cl)cc2)n1", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)[C@H]1CC12CCC2", "Clc1cccc(-n2nnnc2CNc2nc3ccccc3s2)c1", "Cc1nc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)ccc1Cl", "Cc1csc(CSc2nsc(-c3ccc(Cl)c(Cl)c3)n2)n1", "Fc1ccc(Br)cc1C[NH+]1CCC[C@H](Cc2ccc(Cl)cc2)C1", "O=C(c1ccc(C[NH+]2CCc3ccccc3C2)cc1)N1CCCC1", "O=C(Cc1nc(-c2ccccc2)no1)Nc1ccc(Cl)nn1", "Cn1c(-c2ccccc2)nnc1N1CC[NH+](Cc2ccccc2)CC1", "Cc1nc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cs1", "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)nn1)c1ccn(-c2ccc(Cl)cc2)n1", "C[C@@H]1CCCN(c2ccc(CNC(=O)C3=CC[NH2+]CC3)cc2)C1", "O=C(c1nc(-c2ccccc2)ns1)N1CCN(c2nncs2)CC1", "O=C(c1ccns1)N1CCN(c2nc(-c3ccccc3)ns2)CC1", "Cn1cc(NC(=O)[C@H]2CCCN(c3ccc(Cl)cc3)C2)cn1", "O=C(Nc1nnn(-c2ccc(F)cc2)n1)c1ccc(Cl)cc1", "Cc1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)nn1", "O=C(N[C@H]1CCCN(c2nnc3n2CCCC3)C1)c1cccnc1", "Cc1cnn(-c2ccccc2)c1NC(=O)c1ccc(Cl)nn1", "O=C(NC1CCN(c2nc3ccccc3s2)CC1)c1ccccc1", "Cc1nnc(-c2ccc(NC(=O)c3ccc(Cl)nn3)cc2)s1", "C[C@@H]1CN(C(=O)Nc2ccc(-c3cn[n-]n3)cc2)C[C@H](C)S1", "c1ccc(-c2nccnc2NCc2ccc3c(c2)OCO3)cc1", "Clc1cccnc1N1CCN(Cc2nnc(-c3ccccc3)o2)CC1", "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "Cc1csc(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)n1", "Cc1ncc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "Cc1nnc(NC(=O)C2CCN(c3ccc(Cl)cc3)CC2)s1", "c1ccc(CNCc2nc(-c3ccccn3)ns2)cc1", "c1cnc(-c2ccc(CNc3ccc4c(c3)OCO4)cc2)nc1", "O=C(Nc1ccc(Cl)cn1)c1ccn(-c2ccc(Cl)cc2)n1", "Cc1nnc(N2CCC[C@H](NC(=O)c3cn(C)nc3C)C2)s1", "Cc1cc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)nc(C)n1", "Cc1cc(C(=O)NCc2ccc(Cl)cc2)c2ccccc2n1", "O=C(Nc1ccc(Cl)nn1)[C@H]1CCN(c2cccc(Cl)c2)C1", "CC(C)(C)[C@@H]([NH3+])CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1", "O=C(c1ccc(Cl)nc1)N1CCN(C(=O)c2ccccn2)CC1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1ccc(Br)cc1", "CS(=O)(=O)[C@@H]1CCCN(C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1", "C[C@@H](NC(=O)Nc1ccc(Cl)cn1)c1ccccn1", "O=C(c1ccc2c(c1)OCO2)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(Cl)s1)N1CCN(Cc2ccc(Cl)nc2)CC1", "O=C1c2nc(no2)C2CCN1CC2", "Cc1nc(CN2CCN(C(=O)c3ccc(F)cc3)CC2)no1", "Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "CCc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)[C@H](C)C2)cc1", "Cc1nnc(NC(=O)C2CCN(c3ccc(Cl)cn3)CC2)s1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)nn1", "Cc1nnc(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "Cc1nc(-c2ccc(NC(=O)c3cccc(O)n3)cc2)no1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)nn1", "O=C(Nc1nnnn1-c1ccc(Cl)cc1)c1ccc(Cl)cn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc(Cl)nc(Cl)n1", "Cc1nnc(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "Cc1nnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)s1", "O=C(Nc1ccc(Cl)nn1)c1csc(-c2ccc(Cl)cc2)n1", "O=C(Nc1ccc(Cl)cc1)c1cnn(-c2ccc(Cl)cc2)n1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cccc(Cl)n1", "O=C(Nc1ccc(Cl)nn1)c1ccn(-c2ccc(Cl)cc2)n1", "Cc1nnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)s1", "Cn1cnc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c1", "O=C(Nc1ccc(Br)c(F)c1)c1ncc(-c2ccccc2)s1", "O=C(c1cnn(Cc2ccc(Cl)cc2)c1)N1CCC[C@@H](O)C1", "O=C(Nc1ccc(Cl)nn1)c1ccn(-c2ccc(Cl)cc2)n1", "O=CNc1ccc(-c2ccccc2)cn1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1nc2ccccc2s1", "COc1ccc(C(=O)NCc2ccccc2)cc1Cl"], "t_gen": 35.346, "t_surrogate": 0.0, "t_oracle": 35.346, "t_ddpp": 4.13, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 675, "cumulative_ddpp_steps": 1350, "wall_sec": 1077.927, "elapsed_sec": 39.476}
{"epoch": 27, "f_star": 0.03359874337911606, "n_oracle_calls": 3472, "epoch_fa_scores": [-0.5534177422523499, -0.6407198905944824, -0.590319037437439, -0.7755681276321411, -0.6972622275352478, -1.480183482170105, -0.9911037683486938, -0.8132882714271545, -0.8585516214370728, -1.209275245666504, -0.759990930557251, -0.9343937039375305, -1.0092359781265259, -0.9626224040985107, -0.340374618768692, -1.1448743343353271, -0.795187771320343, -0.8317134976387024, -0.7116298079490662, -0.30761292576789856, -1.1472413539886475, -1.0543848276138306, -1.186672329902649, -0.9848803281784058, -0.8572679162025452, -1.14724600315094, -0.9408507347106934, -0.5796900391578674, -0.7799245119094849, -0.7675464153289795, -0.671664834022522, -0.935071587562561, -1.384446382522583, -0.67622971534729, -0.6434122323989868, -0.7298858165740967, -0.6276636719703674, -1.1067349910736084, -1.068847417831421, -0.8759948015213013, -0.36114323139190674, -0.35974958539009094, -0.6139092445373535, -0.45547056198120117, -0.5096853375434875, -0.819459855556488, -0.7633230686187744, -0.8433715105056763, -0.7196020483970642, -1.2518001794815063, -0.4708356261253357, -1.265762209892273, -0.6604638695716858, -0.9757747054100037, -0.9000489115715027, -0.5316770672798157, -0.904563844203949, -1.1239603757858276, -0.9670084118843079, -1.280616044998169, -0.6296350359916687, -0.4267456829547882, -0.605150043964386, -0.3684608042240143, -0.7753199934959412, -0.9071754813194275, -0.7355374097824097, -0.7893407344818115, -1.1535767316818237, -1.0717158317565918, -1.1354550123214722, -1.369992733001709, -0.8774502873420715, -1.288068175315857, -0.738547682762146, -0.8291863203048706, -0.9427654147148132, -0.7954307794570923, -0.36345887184143066, -0.9313582181930542, -0.6858581304550171, -1.2891148328781128, -0.7829102873802185, -0.9990202188491821, -0.888952910900116, -0.6751689314842224, -0.5605533719062805, -0.7828778624534607, -0.6915243864059448, -0.9456208348274231, -0.8728419542312622, -1.022577166557312, -0.5663058161735535, -0.3611556589603424, -0.22540593147277832, -0.580388069152832, -0.7488680481910706, -0.4611247777938843, -0.786571741104126, -0.640475332736969, -0.7722830772399902, -0.8112833499908447, -1.2500847578048706, -1.0574506521224976, -0.64732426404953, -0.630642831325531, -1.0792402029037476, -0.8518058657646179, -0.537654459476471, -1.2327589988708496, -1.1121829748153687, -0.652801513671875, -0.5856255292892456, -0.5751275420188904, -1.2461462020874023, -0.7638689279556274, -0.6778373122215271, -0.578208863735199, -0.7272164225578308, -0.7688048481941223, -0.8159539103507996, -0.6372038722038269, -0.8796899318695068, -1.0038001537322998], "epoch_fa_smiles": ["O=C(NCc1nc2n(n1)CCCC2)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ncccc2s1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cc(Cl)cs1", "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1", "[NH3+]C1CCN(c2cccc(NC(=O)c3nccnc3Cl)c2)CC1", "O=C(c1cccs1)N1CCc2ccccc2C1", "O=C(N[C@H]1CCCO[C@H]1c1ccc(Cl)cc1)c1ccncc1F", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "CC1CCN(c2ccc(NCc3cncc(Cl)n3)cc2)CC1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)cc2)CC1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCC2", "C[NH+]1CCN(c2ccnc(NCc3ccc(Cl)cc3)n2)CC1", "CS(=O)(=O)c1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1", "CC(C)c1nnc(-c2ccc(Nc3ccc(Cl)cc3)cc2)o1", "C[C@H]1Cc2nnc(CNC(=O)c3cc(Cl)ccc3Cl)n2C1", "Cc1ccc(C(=O)NCc2ccc3c(c2)OCCO3)nn1", "Cc1nsc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(N[C@H]1CCCN(c2ccccc2Cl)C1)c1cccc(Cl)c1", "Cc1cc(-c2nc(COc3ccc(Cl)cc3Cl)no2)ccn1", "Clc1cc(Cl)c(NCc2nnc(-c3ccccc3)s2)c(Cl)c1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "O=C(O)c1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1", "C=CCC(=O)N1CCC(NC(=O)c2ccc(Cl)cc2)CC1", "C[NH+]1CCC[C@H](CNC(=O)c2c[nH]c3cc(F)ccc23)C1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)nc3)CC2)nc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "c1ccc(-c2nsc(N3CCN(Cc4ccccn4)CC3)n2)cc1", "O=C(Nc1nc2ccccc2s1)c1nnc(-c2ccccn2)s1", "Fc1ccc(Cl)c(OCc2nc(-c3ccc(Cl)cc3)no2)c1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)no2)s1", "O=C(NCc1ccc(Cl)cn1)c1cc2cc(Cl)ccc2s1", "COc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)cc1", "O=C([O-])CCc1nnc(-c2ccc(Nc3ccccc3)cc2)o1", "Cn1ncc(C(=O)Nc2ccc(Cl)cc2)c1-c1nn[n-]n1", "Cc1nnc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1nc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "Cc1nnc(-n2cc(C(=O)Nc3ccc(Cl)cc3)nn2)s1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)c1", "Cc1cccc(C(=O)N2CCN(Cc3ccccc3O)CC2)n1", "Cc1nnc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Cc1cc(-c2nnc(-c3ccc(Cl)cc3)o2)n(-c2ccc(Cl)cc2)n1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)nn1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Clc1ccc(-c2noc(CSc3nc4ccccc4s3)n2)s1", "CC(C)[C@H]1CCC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)C1", "Cn1cc(NC(=O)c2nsc(-c3ccc(Cl)cc3)n2)nn1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "CC(C)(C)c1nsc(NC(=O)[C@H]2C[C@H]2C2CC[NH2+]CC2)n1", "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "O=C(NCc1ncc2c(n1)CCC2)c1c(F)cccc1Cl", "O=C(c1ccc(Cl)nc1)N1CCN(CCc2ccccc2)CC1", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Fc1ccc(C[NH2+][C@H]2CCCN(c3ccc(Cl)cn3)C2)cn1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cn3)CC2)cc1", "Cc1nnc(NC(=O)c2nnn(-c3cccc(Cl)c3)n2)s1", "O=C(Nc1ccc(-c2ccccc2)cn1)c1ccc(Cl)cc1Cl", "Cc1cccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)n1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "CC1CCC(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)CC1", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)o2)cc1", "Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)s2)cc1", "N#Cc1ccc(-c2nnc(NC(=O)C3CCSCC3)s2)cc1", "O=C(Nc1nnc(-c2ccccc2)s1)N1CCC2OCCC2C1", "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2nnnn2c1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "c1ccc(Nc2ccc(-c3nnc(-c4ccccc4)s3)cc2)cc1", "C[C@H]1CN(c2ccc(NC(=O)c3ncccn3)cc2)[C@@H](C)CO1", "O=C(NCCCCc1cccc(F)c1)c1cc2ccccc2s1", "CCn1cc(CNC(=O)c2ccc(Cl)nc2)cn1", "CCc1nnc(-c2ccc(-c3nc(-c4cccnc4)no3)cc2)o1", "CS(=O)(=O)c1ccc(Cc2nc(-c3cccc(O)c3)no2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "O=C(N[C@H]1CCC[C@H]1c1ccccc1)c1nnc2n1CCCC2", "CC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(C)c(Cl)c1", "C[NH+]1CCN(c2ccc(NC(=O)c3cccnc3Cl)cn2)CC1", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)s2)cc1", "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Clc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "CS(=O)(=O)[C@H]1CCC[NH+](Cc2nnc(-c3ccc(Cl)cc3)o2)C1", "C[NH+]1CCN(c2ccc(NC(=O)c3nccnc3[O-])cc2)CC1", "Cc1nnc(NC(=O)[C@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "Cc1nnc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)s1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "C[C@@H]1CSCCN1C(=O)c1ccc(Nc2cnc(Cl)cn2)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(Br)n1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nn3)CC2)cc1", "CN1CCN(C(=O)CNCc2nc3ccccc3s2)CC1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nnc(-c3nnc(-c4ccc(Cl)c(Cl)c4)o3)o2)cc1", "Clc1ccc(-c2nnc(SCc3cc(Cl)ccc3Cl)o2)cc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(NC(=O)Cc2nc(-c3ccccc3)ns2)s1", "Cn1cc(C(=O)Nc2nc(-c3cccc(Cl)c3)ns2)nn1", "CC1CC(NCc2nnc(C(C)(C)C)s2)CC(C)(C)C1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cn1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1", "c1ccc(CN2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1", "Cn1nccc1C(=O)Nc1ccc(-c2ccc(Cl)cc2Cl)cc1", "CC1CCN(c2ccc(C(=O)N3CCc4ccc(F)cc4C3)cc2)CC1", "Cc1csc(C(=O)Nc2ccc(-c3noc(C)n3)cc2)n1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCC2", "Clc1ccc(-c2noc([C@H]3CCCCCN(c4ccc(Cl)cc4)C3)n2)cc1", "c1ccc(C[NH+]2CCCC[C@H]2c2nc(-c3ccccc3)no2)cc1", "Cc1ccc(C(=O)Nc2ccc(Cl)cc2)c(Cl)c1", "Cc1nnc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "Cc1nnc(N2CCC[C@H](NC(=O)c3ccc(Cl)s3)C2)s1", "Cc1nc(-c2ccccc2)nnc1C(=O)Nc1ccc(Br)nc1", "O=C(C1CC=CCC1)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)NCC(C)(C)N", "C[C@H]1CC[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "CS(=O)(=O)[C@@H]1CCC[NH+](Cc2nnc(-c3cccc(Cl)c3)s2)C1", "NS(=O)(=O)c1cccc(Nc2nnc(-c3ccc(Cl)cc3)s2)c1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Cc1ncc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2n1", "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)nc2)C1"], "t_gen": 35.308, "t_surrogate": 0.0, "t_oracle": 35.308, "t_ddpp": 4.063, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 700, "cumulative_ddpp_steps": 1400, "wall_sec": 1117.298, "elapsed_sec": 39.371}
{"epoch": 28, "f_star": 0.03359874337911606, "n_oracle_calls": 3596, "epoch_fa_scores": [-1.1453821659088135, -1.506792664527893, -0.41271644830703735, -0.8814992308616638, -1.047734022140503, -1.1994998455047607, -1.2418321371078491, -1.0617276430130005, -0.8890005946159363, -0.707703709602356, -0.8665659427642822, -0.6023859977722168, -0.8298554420471191, -1.109195351600647, -0.599942684173584, -1.0300403833389282, -0.7960659265518188, -1.0464164018630981, -1.2116442918777466, -0.8898664116859436, -0.7950910925865173, -0.2602974772453308, -0.41414397954940796, -0.7238990664482117, -0.8637847304344177, -0.8061102032661438, -0.6894675493240356, -0.9405084252357483, -1.020921230316162, -0.4873686134815216, -0.6726923584938049, -0.765224039554596, -1.0569580793380737, -1.0589759349822998, -0.24484989047050476, -0.6022338271141052, -0.42842575907707214, -1.023264765739441, -0.45049089193344116, -1.2001646757125854, -0.626508891582489, -1.1713573932647705, -0.6663095951080322, -0.5788722038269043, -0.7607260942459106, -0.9786466956138611, -0.7429114580154419, -0.7105026245117188, -0.9609862565994263, -1.3513811826705933, -0.9579749703407288, -0.8623854517936707, -0.9589774012565613, -1.1029796600341797, -0.7710540890693665, -1.0068179368972778, -0.7084989547729492, -1.5123798847198486, -1.1984859704971313, -0.49433568120002747, -0.5874266028404236, -0.6121692061424255, -0.6298731565475464, -0.9861857891082764, -0.901252806186676, -0.9604501128196716, -0.7257081866264343, -1.1641126871109009, -0.9184627532958984, -1.2535035610198975, -0.298556923866272, -1.1812078952789307, -0.9952956438064575, -1.2944353818893433, -1.4425033330917358, -0.36902233958244324, -0.797188937664032, -1.057637333869934, -0.8818245530128479, -0.9066424369812012, -0.9251433610916138, -0.8657459020614624, -0.7107421159744263, -0.9065496921539307, -0.7651779055595398, -0.6611233949661255, -1.4218034744262695, -0.8797007203102112, -0.779201328754425, -1.3946874141693115, -0.7426040172576904, -0.6877024173736572, -0.7608512043952942, -0.3421800434589386, -0.736644983291626, -0.5242223739624023, -0.4523616433143616, -0.8537869453430176, -1.2266355752944946, -0.914227306842804, -0.5621908903121948, -0.7734821438789368, -1.1292587518692017, -1.3653550148010254, -1.0600543022155762, -0.5603216290473938, -0.9054391980171204, -0.8617785573005676, -1.0252327919006348, -1.0190303325653076, -0.7419126033782959, -1.0833767652511597, -0.620985746383667, -1.2211767435073853, -0.7463595271110535, -0.9988429546356201, -1.1799718141555786, -0.9347230792045593, -0.46086931228637695, -0.5051971673965454, -1.0207865238189697, -1.3772833347320557, -1.0049206018447876, -1.0639779567718506], "epoch_fa_smiles": ["c1cc2c(cc1-c1nnc(SCC3CCCCC3)o1)OCO2", "O=C(CCc1cccnc1)N1CCC[C@H](Nc2ccccn2)C1", "Cn1nccc1C(=O)N[C@H]1CCCC[C@@H]1c1c(Cl)cccc1Cl", "Cc1ccc(F)c(NC(=O)c2cccnc2N2CCCCC2)c1", "Cc1nnc(CNC(=O)N2CCCC3(CC[NH2+]CC3)C2)s1", "Cc1ccc(Cl)c(NC(=O)NCC(C)(C)CC(N)=O)c1", "CC(=O)N1CCC[C@H](NC(=O)Cc2ccc(Br)cc2)C1", "CC(C)(C)C[C@H]1CCCN(C(=O)Nc2ccc(Cl)cn2)C1", "O=C(Cc1nc2ccc(Cl)cc2s1)NCc1ccccn1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(NCc1nc2ccc(F)cc2[nH]1)c1ccc(F)cc1", "Cn1ncc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)n1", "O=C(Nc1nnc2n1CCCC2)c1ccc(N2CCCC2)cc1", "C[C@@H]1CCCC[NH+]1Cc1ccc(C(=O)N2CCN(C)CC2)cc1", "Cc1nc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)n[nH]1", "Cn1cc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)cn1", "O=C(Nc1cccc2[nH]cnc12)c1ccc(-c2nn[n-]n2)cc1", "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "CC(C)C[C@@H]1OCCC[C@H]1NC(=O)Cc1ccc(Cl)nc1", "Cn1cc(C(=O)N[C@H]2CCCN2c2ccc(Cl)cn2)cn1", "Clc1ccc(CNC2CCN(c3ncc(Cl)cn3)CC2)cc1", "Cc1ncc(Cl)c(Nc2nnc(Cc3ccc(Cl)cc3)s2)n1", "Clc1ccc(CNc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(CNc2ccc(-c3ccc(Br)cc3)cn2)nn1", "C[C@H]1CCCN(c2nccc(NCc3ccc(Br)cc3)n2)C1", "Cc1nn(C)c2cc(C(=O)NCc3ccncc3)cnc12", "Cc1nc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)cs1", "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "O=C(Nc1ccc(N2CCCC2)cc1)c1ccc2ncnn2c1", "O=C(N[C@H]1CCCN(c2ncccc2Cl)C1)c1ccc(Cl)nn1", "Cc1ccnc(N2CCC(NC(=O)c3ccc(Cl)nc3)CC2)n1", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "CC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCc3ccccc3C2)C1", "NC1CCN(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "Cc1ncccc1C(=O)Nc1nnc(-c2ccc(Cl)cc2Cl)s1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "CC(C)c1csc(C(=O)N2CCN(c3ncccc3Cl)CC2)n1", "CCc1nc(C(=O)NCc2cccc(Cl)n2)cs1", "Cn1ncnc1N1CCC[C@H](NC(=O)c2cc(Cl)ccc2Cl)C1", "O=C(Cc1ccc(Cl)cc1)NCCC(=O)c1nn[n-]n1", "Clc1ccc(-c2ccc(NCc3ccc(Cl)nn3)nn2)cc1", "c1cc(C[NH2+]Cc2nn[n-]n2)cc(-c2nn[n-]n2)c1", "Cc1ccc2sc(CNC(=O)c3ccc(Cl)nc3)nc2c1", "Cc1ccc(CNC(=O)c2nc3cc(Cl)ccc3s2)nn1", "O=C(Nc1ccc2ncsc2c1)c1ccc(-c2nn[n-]n2)cn1", "Cn1cc(C(=O)Nc2ncn(-c3ccc(Cl)cc3)n2)cn1", "Cc1nccnc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(NC1CCCCCC1)C1CCN(c2ccc(Cl)cn2)CC1", "CC(C)(O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Cn1ncnc1NC(=O)c1c(Cl)cccc1Cl", "Cc1cccnc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1", "CC(C)C(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1", "O=C(NC1CCN(c2ncccn2)CC1)c1cc(Cl)ccc1F", "O=C(NCCc1ccc(Cl)cn1)c1ccc2c(c1)CCC2", "CCc1cccnc1C(=O)N1CCN(c2cccc(Cl)n2)CC1", "O=C(CC1CCCCCC1)Nc1ccc(N2CCOCC2)cc1", "O=C(Nc1ccc(Cl)nc1)Nc1ccc2c(c1)OCCO2", "Cc1cc(C(=O)NCc2nn[n-]n2)c2cc(Cl)ccc2n1", "Cc1ccc(C(=O)N[C@H]2CCC[C@H]2c2nnc(C)s2)nn1", "Cc1nccnc1NC(=O)C1CCN(c2ccc(Cl)cn2)CC1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3ncccc3Cl)C2)nn1", "O=C(NCc1ccc(O)c2nccnc12)[C@@H]1CC12CCC2", "CC(=O)N1CCC[C@H](NC(=O)c2ccc(F)c(Cl)c2)C1", "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)nc2)c(Cl)c1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "CC(C(=O)O)n1cc(C(=O)Nc2ccc(Cl)cc2)cn1", "C[C@@H]1CN(c2ncccn2)CC[C@H]1[NH2+]Cc1ccc(Cl)cc1", "CC1(C)CCC(C(=O)Nc2ccc(N3CCCCC3)cc2)CC1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)s2)cc1", "C[C@@H]1CCCN(c2ccc(NCc3ccc(Cl)cc3)cc2)C1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)nn1", "Cc1cc(NC(=O)c2nc[n-]n2)ccc1Cl", "O=C1Cc2cc(C(=O)NCc3ccccn3)ccc2N1", "Clc1ccc(-c2nsc(CNc3ccc(Cl)cc3Cl)n2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccncc2Cl)CC1", "C[NH+]1CCC[C@H](C(=O)N2CCN(C(=O)c3cccs3)CC2)C1", "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)no1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cn1", "Cc1cccc(C(=O)N[C@H]2CCC[C@@H]2c2ccnn2C)n1", "O=C(c1ccc(Cl)nc1)N1CCN(C(=O)N2CCCC2)CC1", "Cn1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cn1", "Cn1cc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cn1", "Cc1cccnc1N1CCC(NC(=O)c2cncc(Cl)n2)CC1", "CCc1ccc(CC(=O)Nc2c(Cl)cc(F)cc2Cl)cc1", "CCNCC(=O)Nc1ccc(-c2nn[n-]n2)cc1", "C[NH+]1CCN(c2ccc(CNc3ccc(Cl)nn3)cc2)CC1", "Cc1cnc(CNC(=O)C(C)(C)c2ncccc2Cl)cn1", "Oc1cc(Cl)c(Cl)cc1CS", "Cc1cnc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cn1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)nn1", "Cc1cnc(CN2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(CNc2ncnc(-c3ccc(Cl)cc3)n2)cc1", "Cc1nc(-c2ccccc2CNc2ccc(Cl)cc2Cl)n[nH]1", "Fc1ccc(NCc2nc(-c3ccc(Cl)cc3Cl)ns2)cc1", "Cc1ccc(NC[C@H]2CCCC[C@@H]2c2ccc(Cl)cc2)nn1", "O=C([C@H]1CC=CCC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@@H]1C[C@H]1C1CCOCC1", "Cc1cnc(C(=O)N[C@@H]2CCCC[C@@H]2c2nnc(C)s2)s1", "Cc1nnc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "O=C(Cc1ccc(Cl)nc1)NC[C@H]1C[C@H]2CCCC[C@H]2O1", "O=C(C[NH+]1CCCCC1)Nc1cc(N2CCOCC2)ccc1Cl", "C[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "O=C(Nc1nccnc1N1CCCCC1)c1cc(Cl)ccc1Cl", "Clc1ccc(NCc2ccc(N3CCCCC3)cc2)cc1Cl", "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Cl)cn1", "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)nc1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "CCc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "Nn1c(NCc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1", "Cn1ncnc1CNc1ccc(N2CCOC(C)(C)C2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)cc1", "Cc1cc(C)nc(NCc2ccc(N3CCCCC3)cc2)n1", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "O=C1CSc2ccc(C(=O)NCc3csnn3)cc2N1", "Cc1n[nH]c(-c2nn[n-]n2)c1NC(=O)c1ccc(Cl)cn1", "C[C@H]1CN(C(=O)Nc2nnnn2C)CC[C@@H]1c1ccc(Cl)cc1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "C[C@H]1CN(c2cccc(NCc3ccccc3)n2)C[C@H](C)O1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1O", "O=C(N[C@@H]1CCC(F)(F)C1)[C@H]1CCc2ccccc2C1"], "t_gen": 35.233, "t_surrogate": 0.0, "t_oracle": 35.233, "t_ddpp": 4.407, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 725, "cumulative_ddpp_steps": 1450, "wall_sec": 1156.938, "elapsed_sec": 39.639}
{"epoch": 29, "f_star": 0.03359874337911606, "n_oracle_calls": 3720, "epoch_fa_scores": [-0.9205619692802429, -0.9306035041809082, -0.37761980295181274, -0.9388024806976318, -0.8479995727539062, -0.3864496350288391, -1.5646944046020508, -0.9354230761528015, -1.0522068738937378, -1.1200013160705566, -1.2111389636993408, -1.4562336206436157, -0.7272122502326965, -1.2250480651855469, -0.6855493187904358, -0.4444466829299927, -1.0934196710586548, -0.16854538023471832, -1.1408334970474243, -0.5601305365562439, -0.7125685811042786, -1.3493412733078003, -0.7843764424324036, -0.9872804284095764, -0.5903918147087097, -1.307964563369751, -0.9634318947792053, -1.1247304677963257, -1.0810976028442383, -1.4977058172225952, -1.0491366386413574, -0.9046859741210938, -0.5281914472579956, -0.6634060740470886, -0.7538854479789734, -0.6702204346656799, -0.8826413750648499, -1.4386541843414307, -0.7248885631561279, -0.8553788661956787, -0.870943546295166, -0.8121086359024048, -1.4379602670669556, -0.7189475297927856, -0.8537152409553528, -0.9825087785720825, -1.2885440587997437, -0.6693367958068848, -1.2141581773757935, -1.0435394048690796, -0.6812540888786316, -0.9454707503318787, -1.06169593334198, -0.5661255121231079, -1.1276241540908813, -0.7808699011802673, -0.92202228307724, -0.6078155636787415, -0.9156636595726013, -1.2393285036087036, -0.5188964009284973, -0.6540906429290771, -1.2899599075317383, -0.7944739460945129, -0.8433570861816406, -0.3786175847053528, -0.6759136915206909, -1.7339903116226196, -0.7807250618934631, -1.041478157043457, -0.8260820508003235, -0.6039718985557556, -0.6154035925865173, -1.1307408809661865, -1.4880958795547485, -0.7144235372543335, -0.7083467841148376, -0.9282563328742981, -0.6768688559532166, -0.8334831595420837, -0.7156578302383423, -0.9773518443107605, -1.0619468688964844, -0.6151012182235718, -0.7568525075912476, -0.9289072155952454, -0.9293127655982971, -0.8191250562667847, -0.9992995262145996, -0.5561236143112183, -0.8396801948547363, -0.7221242189407349, -0.9092667698860168, -0.9111585021018982, -0.5810862183570862, -0.6174545884132385, -0.8696962594985962, -1.1015610694885254, -0.6648622751235962, -0.7458012700080872, -1.0710068941116333, -0.9250852465629578, -0.5908041596412659, -0.610622763633728, -1.0803760290145874, -1.0011976957321167, -1.0723001956939697, -0.939606249332428, -1.010521650314331, -0.5337051749229431, -1.0549637079238892, -0.9188627004623413, -0.9704229235649109, -0.7420957684516907, -1.3154634237289429, -0.6503583192825317, -0.5992730855941772, -0.6550021171569824, -0.7915239334106445, -0.8436630368232727, -0.8174091577529907, -1.1034842729568481, -0.47125303745269775, -0.5940263271331787], "epoch_fa_smiles": ["Cc1ncccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(n1)CCCC2", "Clc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "Clc1ccc(NCc2ncc(-c3ccc(Cl)cc3)cn2)cc1", "Clc1ccc(-c2nsc(NCc3ccc(Cl)cc3Cl)n2)cc1", "CCCCC(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C1C[NH+](Cc2nccs2)CCN1Cc1ccc(Cl)cc1", "CS(=O)(=O)[C@H]1CCCN(C(=O)c2ccc(-c3ccncc3)cc2)C1", "COc1ccc(CNC(=O)c2csc(C)n2)cc1", "Cc1ccc(CNC(=O)c2cc3ccc(Br)cc3s2)nn1", "c1ccc(CNCc2nnc(-c3cccs3)s2)nc1", "Cc1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)[nH]n1", "Cc1nc(CNc2nc(-c3ccccc3)ncc2N)c(C)s1", "C[C@@H]1CN(c2ccc(NCc3ncccn3)nc2)C[C@@H](C)O1", "CCc1nsc(NC(=O)c2cc3cc(Cl)c(Cl)cc3s2)n1", "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccn1", "Clc1cc(Cl)c(Cl)c(NCc2nc(-c3ccccc3)no2)c1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(NCc1ccccc1)C(=O)c1cccc2ncccc12", "CN(C)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1", "Cc1ccc(NCc2cnc(-c3ccc(Cl)cc3)nc2)nc1", "Cc1nc(-c2ccc(NCc3ncc(Cl)cc3Cl)cc2)no1", "Nc1ccc(CCCC(=O)NCc2ccc(Cl)cc2)nc1", "Clc1ccc(CN2CC[NH+](Cc3ncc(Cl)cn3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cn3)CC2)cc1", "C[C@@H]1C[C@@H](C)CN(C(=O)NC[C@@H](O)c2ccc(Cl)cc2)C1", "C[NH+]1CCN(CC(=O)NCCCc2ccc(Cl)cc2)CC1", "CC(C)c1ccc(C(=O)N[C@H]2CCC[C@H](C3CCCC3)C2)cc1", "Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2ccccc21", "Fc1ccc(-c2cnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(Cc2noc(Cc3ccc(Cl)cc3Cl)n2)cc1", "Cc1nc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c(C)s1", "O=C(NCc1nnc2ccc(Cl)cn12)c1ccc(Cl)cc1", "C[NH+]1CCN(c2ccnc(NCc3ccc(Cl)cc3)n2)CC1", "CNC(=O)c1cccc2nc(C)[nH]c12", "Cc1cc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)n[nH]1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(Nc1ccc(Cl)cc1F)N1CC[NH2+]C[C@H]1c1cccnc1", "Cn1cc(C(=O)Nc2nnn(-c3ccc(Cl)cc3)n2)cn1", "C[C@@H]1CN(c2ccc(NCc3ccncc3)cc2)C[C@@H](C)O1", "Nc1cc(-c2cccc(Cl)c2)nc(NCc2ccccn2)n1", "CC(=O)Nc1ccc(-c2nn(C)cc2-c2nn[n-]n2)cc1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "Cc1ccc(NC(=O)c2ccc3c(c2)CCCC3)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nnsc2c1", "C[C@@H]1C[NH2+]CCN1Cc1ccc(NC(=O)C(C)(C)F)cc1", "Cn1cc(NC(=O)[C@H]2CCN(c3cccc(Cl)c3)C2)cn1", "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@@H](c2ncccn2)C1", "CC1CCN(c2ccc(NC(=O)c3ncccc3Cl)cc2)CC1", "Cn1cc(C(=O)Nc2ccc(-c3cnn(C)c3)nc2)cn1", "Nc1cc(C(=O)NCc2nc3cccnc3s2)ccc1Cl", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nc3)CC2)cc1", "Cn1cc(NCc2cccnc2)c(-c2ccc(Cl)cc2Cl)n1", "NC(=O)c1ccc(NCc2ncc3ccccn23)cc1F", "Cc1nnc(C(=O)Nc2ncn(-c3ccc(Cl)cc3)n2)s1", "Cc1nnc(NC(=O)Cc2ccc(-c3ncn[nH]3)cc2)s1", "Cc1nnc(NC(=O)c2cccc(Cl)c2)s1", "NS(=O)(=O)c1c(C(=O)Nc2ccc(Cl)cc2)ccc(Cl)c1Cl", "O=C(Nc1nccnc1N1CCOCC1)c1cc(Cl)ccc1Cl", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Clc1ccc(-n2nnnc2SCc2ccc(Cl)cc2Cl)cc1", "Cn1ncc(C(=O)Nc2ccc(Cl)c(-c3nnn[n-]3)c2)n1", "CCCSc1nnc(C)s1", "C[C@H]1CCc2nc(C(=O)NCc3ccncc3)nnc2C1", "NS(=O)(=O)c1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "CC1CC[NH+](Cc2ncc(C[NH+]3CCC[C@H](C)[C@H]3C)s2)CC1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cn3)CC2)cc1", "O=C(Nc1ccccc1)c1ccc2ncsc2c1", "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2nnsc2c1", "Cc1nnc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)s1", "C[C@@H](Cc1ccc(Cl)cc1)Nc1nnc(-c2ccccc2)s1", "O=C(NCc1cc(Cl)ccc1Cl)c1ccc2c(n1)CCO2", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ncccc2F)CC1", "Clc1ccc(-c2cccc(CNc3ncc(Cl)cn3)n2)cc1", "Clc1ccc(CNc2ccc(-c3nccc(Cl)n3)cc2)cc1", "O=C(Nc1ccc(-c2nncs2)cc1)C(=O)N1CCCCC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2n[nH]nc2c1", "O=C(NCc1cccc(Cl)c1)c1nc2ccc(F)cc2s1", "Clc1ccc(C[NH+]2CCC[C@H](Nc3ncc(Cl)cn3)C2)cc1", "O=C(NC1CCN(c2ccccc2)CC1)c1cc(Cl)ccc1Cl", "c1cc(-c2ccc(Nc3ncc(-c4nn[n-]n4)cn3)cc2)ccn1", "Cn1ncc2ccc(CNC(=O)c3ccnc(F)c3)cc21", "O=C(Nc1nnc(-c2ccccc2)s1)N1CCn2nnnc2C1", "Cc1csc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "O=C(Nc1nc2ccccc2s1)[C@H]1CCC[C@H]1c1ccccc1", "O=C(Nc1nc(-c2ccccn2)no1)c1cnc2ccccn12", "O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(-c2nn[n-]n2)s1", "Cc1nnc(C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nn3)CC2)cc1", "c1csc(CNCc2nnc(C3CCCCC3)s2)n1", "Cn1c(-c2ccc(NCc3ccccn3)nn2)nc2ccccc21", "Cn1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(N)nc1", "CN1CCN(c2ccccc2CNc2ccc(Br)cn2)CC1", "Nc1cccnc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "O=C(Nc1ccc(N2CCSCC2)cc1)c1cc(Cl)ncc1Cl", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)nc3)CC2)cc1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Cc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)nn1", "Clc1ccc(C[NH+]2CCN(Cc3ccnc(Cl)c3)CC2)cc1", "O=C(NCc1ccnc(Cl)c1)c1cnn2ccc(Br)nc12", "C[NH+]1CC[C@H](C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2cnccc2[nH+]1", "Cc1cnc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)nc1", "Cc1nnc(CN2CCC(Cc3ccc(Cl)cc3)CC2)n1C", "C[C@H]1CCCN(C(=O)Nc2ccc(N3CCCCCC3)cc2)C1", "Cc1ncc(NCc2ncccn2)c(-c2ccc(Cl)cc2)n1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)s1", "Cc1cc(NC(=O)c2ccccc2Cl)nn1-c1ccc(Cl)cc1", "CC(C)C(=O)N[C@H]1CCC[NH+](Cc2ccc(Cl)cc2Cl)C1", "Clc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "Cc1ccc(C(=O)Nc2ncnn2-c2ccc(Cl)cc2)s1", "CC(C)[C@@H](C)CC(=O)NCc1ccc(-c2ncn[nH]2)cc1", "O=C(NCc1nnc2n1CCCC2)c1ccc(Cl)c(Cl)c1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1"], "t_gen": 34.929, "t_surrogate": 0.0, "t_oracle": 34.929, "t_ddpp": 4.182, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 750, "cumulative_ddpp_steps": 1500, "wall_sec": 1196.05, "elapsed_sec": 39.112}
{"epoch": 30, "f_star": 0.03359874337911606, "n_oracle_calls": 3844, "epoch_fa_scores": [-0.97719407081604, -1.1323543787002563, -1.0683987140655518, -0.7611979246139526, -0.7155073285102844, -0.5935544371604919, -0.9347641468048096, -0.3984835147857666, -0.8854861259460449, -0.36081475019454956, -0.6559743881225586, -0.6706512570381165, -1.148512363433838, -1.0193822383880615, -0.7321306467056274, -0.9454864263534546, -0.8212098479270935, -1.145309567451477, -0.6115091443061829, -0.7567447423934937, -0.5635523200035095, -0.7685174942016602, -0.7738290429115295, -1.0388193130493164, -0.7129166126251221, -0.7013149261474609, -1.2612600326538086, -0.6936197280883789, -0.7588170170783997, -0.7150036096572876, -1.2644984722137451, -0.6103950142860413, -0.8738946914672852, -0.8585240840911865, -0.7769790887832642, -0.7952144742012024, -1.1062798500061035, -0.9283578395843506, -0.8105828762054443, -0.7740004062652588, -0.7839326858520508, -0.8574000000953674, -0.6016085147857666, -1.138317346572876, -0.7203452587127686, -0.831315279006958, -0.7744715213775635, -0.633773148059845, -1.1288690567016602, -0.9289619326591492, -0.8834236860275269, -1.0924183130264282, -0.9931321144104004, -1.4079270362854004, -0.8784642815589905, -0.9662758708000183, -1.0095555782318115, -0.958577573299408, -1.2957463264465332, -1.3806127309799194, -0.9644270539283752, -0.6272875070571899, -0.7039857506752014, -0.6139565110206604, -0.5214572548866272, -0.7203391790390015, -0.5981371998786926, -0.8202155828475952, -0.8494272232055664, -0.7068204283714294, -0.833908200263977, -0.5663093328475952, -0.7420507073402405, -0.8535596132278442, -0.8764833807945251, -0.9376628398895264, -0.6354941129684448, -0.6513383984565735, -1.1446819305419922, -0.7296493053436279, -0.7250388860702515, -1.3205989599227905, -1.0081145763397217, -1.2423161268234253, -0.8949112892150879, -0.744658887386322, -0.664889395236969, -0.7773904800415039, -0.6314792037010193, -0.48747605085372925, -1.2225706577301025, -0.9411490559577942, -0.7215961217880249, -0.7721930146217346, -0.7362723350524902, -0.7533764839172363, -0.7066413164138794, -0.9081614017486572, -0.9458725452423096, -0.733465313911438, -0.971512496471405, -0.9065371751785278, -0.8003114461898804, -0.7965338826179504, -0.8121669888496399, -0.8938239216804504, -0.6954134702682495, -1.0769468545913696, -0.6874845623970032, -0.7004473209381104, -0.7689258456230164, -0.48533549904823303, -1.1742852926254272, -0.8788877129554749, -0.7458671927452087, -1.2348833084106445, -0.6823998689651489, -0.8003429770469666, -0.7016403079032898, -1.119465947151184, -0.9252930879592896, -0.7964052557945251, -0.7149242162704468, -0.6761782765388489], "epoch_fa_smiles": ["O=C(Nc1cnn(-c2ccccc2)c1)c1cnc2cn[nH]c2c1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCNC2=O)nc1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nnnn2c1", "C[C@H](C(=O)NCc1cc(Cl)ccc1Cl)c1ccc(Cl)cc1", "Cn1ncc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "C[C@@H](NC(=O)c1ccc2c(c1)C[NH2+]C2)c1ccc(Cl)cc1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(Cl)nn1", "Cc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1", "Clc1ccc(CNc2nnc(-c3ccccc3Cl)s2)cc1Cl", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ncccc2Cl)CC1", "O=C(Nc1nccs1)c1ccnn1-c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H]1CC12CCCC2", "CC1(C)CC[C@H](NC(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "Cc1csc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)nc2)n1", "Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2c2cccc(Cl)c2)n1", "O=C(NC1CCCN(c2cccnc2)C1)c1ccc(Cl)cc1Cl", "C[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ncccc2s1", "Cc1cnc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cn1", "CC1(C)CN(C(=O)NCc2c(Cl)cc(Cl)cc2Cl)C1", "O=C(c1ccc(Br)cc1F)N1CCC(Nc2ncccn2)CC1", "CC(C)(C(=O)NCc1ccc(Cl)cc1Cl)[S+]([O-])C1CCOCC1", "Cn1cc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cn1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)nn2)CC1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cnn2cccnc12", "O=C(NC[C@H](O)Cc1ccc(O)cc1)c1ccc(Cl)nc1", "O=C(Nc1nsc(-c2ccccc2)n1)c1nc2ccccc2s1", "O=C(Nc1ccc(Cl)nc1)N1CCN(c2ccccc2Cl)CC1", "Cc1csc(-c2ccc(NC(=O)c3nnc(C)s3)cc2)n1", "CC(=O)N1CCC(NC(=O)Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(-c2ccncc2)nn1)c1ccc(Cl)cc1Cl", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)C2CCN(c3ccccc3Cl)CC2)nc1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "O=C(Nc1cnc(-c2ccc(Cl)cc2)cn1)c1ncccc1O", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "Cc1ccc2cc(C(=O)NCc3ccc(Cl)cc3)sc2c1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1csc2ccccc12", "Cc1ccc(C(=O)N[C@@H]2CC[NH2+]C[C@H]2c2ccccc2)c(Cl)n1", "Cc1cnc(C(=O)N[C@@H](C)Cc2ccc(Cl)cc2Cl)cn1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "Cn1ncc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "O=C(C[NH+]1CCN(c2ccccn2)CC1)Nc1ccccc1Cl", "Nc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)nn1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "Cc1cnc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nc1", "Cc1c(C(=O)N[C@H]2CCC[C@H](c3ccc(Cl)cc3)C2)nnn1C", "Cn1cc(NC(=O)c2ocnc2-c2ccc(Cl)cc2)cn1", "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "O=C(NC[C@@H](O)c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "Cc1ccc(-c2ccccc2)c(NC(=O)c2ccccc2Cl)c1", "Cn1nc(-c2ccccc2)nc1C(N)=O", "Cc1nnc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)s1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)cc1", "Cc1cccc(C(=O)N2CCC[NH+](Cc3ccccc3)CC2)n1", "CC(C)(C)C(=O)c1ccc(NC(=O)C2CCCC2)cc1", "O=C(Nc1ccnn1-c1ccccc1)c1nnc2ccccn12", "C[NH+]1CCC[C@@H](C(=O)NCc2nc3ccc(Cl)cc3s2)C1", "O=C(Nc1nc2ccccc2s1)N1CCCC[C@H]1c1cn[nH]n1", "O=C(NCc1ccc(Cl)cc1Cl)c1cc2n(n1)CCCC2", "O=C(Nc1nccnc1-c1ccccc1)c1cc(Cl)ncc1Cl", "O=C(NCc1ccc(Cl)c(F)c1)c1cnn2cccnc12", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)nn1", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(c2ccncc2)C1", "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)N1CCNCC1", "Cc1nnc(N2CCC[C@H]2C(=O)Nc2ccc(Cl)cn2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ccccc2s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Br)CC1", "O=C(Nc1ncc(-c2ccccc2)s1)c1cc2ccccc2s1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCOC[C@@H]1c1ccccc1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1", "Cn1cc(-c2nnc(NC(=O)c3ccc(Cl)nc3)s2)cn1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(O)cc2)CC1", "Nc1nccnc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)cn2)CC1", "C[C@@H]1CCCCN1C(=O)N[C@@H]1CC(=O)N(c2ccccc2)C1", "C[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2ccccn2)CC1", "Cc1nc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)no1", "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n[nH]1", "Cn1nc2c(n1)C[C@H](NC(=O)Nc1ccc(Cl)cc1)CC2", "O=C(Nc1ncccn1)c1ccc(-c2ncc(Cl)cc2Cl)cc1", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(NCc1nc2ccccc2s1)c1cc(Cl)cc(Cl)c1", "O=C(NCc1nc2cccnc2s1)c1ccc(Cl)c(Cl)c1", "Cc1ccc(N2CCC[C@H](NC(=O)[C@H]3CC=CCC3)C2)nc1", "CC1Cc2ccccc2C1NC(=O)Nc1ccc(Cl)nc1", "C[C@H](NC(=O)c1cc2n(n1)CCCC2)c1ccc(Cl)nc1", "Cc1cc(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c(C)nn1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nn1", "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)nn1", "O=C(N[C@H]1CCCN(c2ncc(Cl)cc2Cl)C1)c1cccnc1", "Nc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "O=C(NCc1nc2ccc(Cl)cc2[nH]1)c1ccc(Cl)cc1", "O=C(Nc1ccnc(Cl)c1)[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2)c1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ccccc2s1", "O=C(Nc1ccc2nnnn2c1)c1csc(-c2ccccc2)n1", "O=C(NC1CCN(c2cccnc2)CC1)c1ccc(F)cc1Cl", "O=C(N[C@H]1CCCO[C@H]1c1cccnc1)c1ccc(Cl)cc1F", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "Cn1cnc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)c1", "Cc1nnc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)s1", "Cc1nsc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)n1", "O=C(N[C@H]1CC[NH2+]C[C@H]1c1ccccc1)c1c(F)cccc1Cl", "Cc1cc(C(=O)NCc2nc3ccccc3s2)nc(Cl)n1", "O=C(N[C@H]1C[C@H]1C1CCOCC1)c1ccnn1-c1ccccc1", "O=C(N[C@@H]1CCC[C@H]1c1ccccc1)c1cnc2ncnn2c1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)nc1", "Cc1nnc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)s1", "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2nc[nH]c2c1", "O=C(Nc1nnc(-c2ccc(Cl)s2)s1)c1ccc([O-])cc1", "COc1ccc(C(=O)Nc2ccc(F)c(N=[N+]=[N-])c2)cn1", "O=C(Nc1ccc(Cl)cc1N1CCNC1=O)c1cccnc1", "O=C(Nc1ccc(-c2cccnc2)nc1)c1ccc(F)cc1Cl", "Cc1ccc(NC(=O)N2CC[NH2+]C[C@H]2c2ccccc2Cl)nn1", "Nc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nn1"], "t_gen": 34.796, "t_surrogate": 0.0, "t_oracle": 34.796, "t_ddpp": 4.187, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 775, "cumulative_ddpp_steps": 1550, "wall_sec": 1235.034, "elapsed_sec": 38.983}
{"epoch": 31, "f_star": 0.03359874337911606, "n_oracle_calls": 3968, "epoch_fa_scores": [-0.8022004961967468, -1.3468140363693237, -0.6936855316162109, -0.7862197160720825, -1.1924259662628174, -1.3171393871307373, -1.1918660402297974, -1.0482667684555054, -0.9267498254776001, -1.0154693126678467, -0.7926479578018188, -0.6942034363746643, -1.1140140295028687, -0.8218247294425964, -0.5957785844802856, -0.7272955775260925, -0.8453264832496643, -0.7454299926757812, -1.480072021484375, -1.0495021343231201, -0.6519954800605774, -0.965789258480072, -1.314918041229248, -0.253696471452713, -0.9065696001052856, -1.5746080875396729, -1.0353996753692627, -0.6516332030296326, -0.8292205929756165, -0.9373635053634644, -1.5621417760849, -0.8661052584648132, -1.1070588827133179, -0.6674095392227173, -0.6816150546073914, -1.0970932245254517, -0.8717904090881348, -0.40786656737327576, -0.6640195846557617, -0.8261256814002991, -1.2259522676467896, -1.0620633363723755, -1.2792576551437378, -1.0340173244476318, -0.9022218585014343, -0.9424899816513062, -0.9263308048248291, -0.33389973640441895, -0.8906017541885376, -0.976961612701416, -0.8685966730117798, -1.4524753093719482, -0.8412731289863586, -0.8684231042861938, -0.7566488981246948, -1.2009572982788086, -0.7373822331428528, -0.8562549948692322, -0.93093341588974, -1.0790600776672363, -0.07948573678731918, -0.7444571256637573, -0.8830596208572388, -0.8736210465431213, -0.7919544577598572, -1.1639368534088135, -1.4989287853240967, -0.8159849643707275, -1.0060278177261353, -0.7676907777786255, -0.6865032315254211, -1.37225341796875, -0.5566195249557495, -0.7244722247123718, -0.837632954120636, -0.8654003739356995, -0.995232105255127, -0.1959068328142166, -0.3709152340888977, -0.8017107248306274, -0.7610087990760803, -0.533565878868103, -0.8034049272537231, -1.1265171766281128, -0.6975972056388855, -0.9038622975349426, -1.353925108909607, -0.961125373840332, -0.7665371298789978, -0.9765113592147827, -0.6542287468910217, -0.9265706539154053, -0.5694411396980286, -0.9341849684715271, -0.7708042860031128, -1.061415195465088, -0.7203528881072998, -0.8533017039299011, -0.9076725840568542, -1.0469365119934082, -0.6834374666213989, -0.7323811054229736, -0.8896655440330505, -1.0490086078643799, -0.6002216339111328, -0.8170641660690308, -0.6957501769065857, -0.804123044013977, -0.9203951954841614, -0.8881478309631348, -0.9806472659111023, -1.2123035192489624, -0.7282756567001343, -0.8441957235336304, -1.5142900943756104, -0.8242093920707703, -1.0475423336029053, -1.1499239206314087, -0.7921918630599976, -0.7435130476951599, -0.8737658858299255, -0.7107940912246704, -1.1559922695159912, -0.980265200138092], "epoch_fa_smiles": ["Cn1ncc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "CCc1cc(C(=O)NC(C)(C)CCl)ccc1OC", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@H](C2CCOCC2)C1", "O=C(N[C@@H]1C[C@@H]1C1CCCCC1)N1CC([NH+]2CCCC2)C1", "COc1ccc(N2CCN(C(=O)Cc3ccncc3)CC2)cc1", "Cc1ccc(F)cc1C(=O)NCC[NH+]1C[C@@H](C)O[C@H](C)C1", "Cc1nsc(C(=O)N[C@]2(C)CC[NH+](CC(C)C)C2)n1", "C[NH+]1CCCC[C@@H]1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "C[C@H]1CCCN(C(=O)CNC(=O)c2ccnc(Cl)c2)C1", "O=C(N[C@H]1CCC[NH+](C2CCOCC2)C1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@H]([C@@H]2CCCC[NH2+]2)C1", "CC(C)c1ccc(C(=O)N2CCC[C@H]([NH+]3CCOCC3)C2)cc1", "Cc1nnc(N2CCCC2C(=O)Nc2ccc(Cl)cc2)s1", "O=C(Nc1ccc(Cl)nn1)C1CCN(c2ccccc2Cl)CC1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1", "CC(Cc1ccccc1)N1CCN(C(=O)C2CCCCC2)CC1", "Cn1cc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)cn1", "CC(C)(C)N1CCC[C@H](NC(=O)c2cc(Cl)ccc2Cl)C1", "COc1ccc(C(=O)N[C@@H]2CCC(=O)N(C)C2)cc1Cl", "COC(=O)C[C@@H](C)C(=O)Nc1ccc(C(F)(F)F)cc1", "Cc1cc(Cl)ccc1N1CCN(C(=O)c2cc3c(cc2F)CCC3)CC1", "O=C(Cc1nnc2n1CCCC2)NCc1ccc(Cl)cc1", "O=C(C[C@H]1CCCCO1)NC[C@@H]1CC[NH2+]C12CCCCC2", "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccccc2)CC1", "O=C(NC1CCN(c2ncncc2Cl)CC1)c1ccc(Cl)cc1", "O=C(Nc1ccccc1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "CC(C)Cn1nnnc1C(=O)N1CCC(c2ccccc2)CC1", "COc1ccc(CNC(=O)c2ccc(Cl)s2)cc1", "O=C(Nc1ccc(-c2nc[n-]n2)cc1)N1CCc2[nH]ncc2C1", "Cn1c(CN2CCN(Cc3ccccc3)CC2)nc2ccccc21", "CC(C)[C@H]1CCCN(C(=O)c2ccc(N3CCSCC3)nn2)C1", "Cc1cc(F)ccc1CN1CCN(C(=O)c2cnnn2C)CC1", "C[C@H]1CCCN(C(=O)[C@H]2CCN(C(=O)c3cccnc3)C2)C1", "O=C(c1ccc(Cl)cn1)N1CCN(C(=O)C2CCCC2)CC1", "N=C(O)N1CCCC(C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)C1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(C2CCCCC2)CC1", "[NH3+]C[C@H]1CCCC[C@@H]1C(=O)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "CC[NH+]1CCN(C(=O)NCc2ncccc2C)[C@H](C)C1", "O=C([O-])[C@@H]1CCCN(C(=O)N[C@H]2CCc3ccccc3C2)C1", "C[C@H]1CCC[NH+](CCN2CCN(C(=O)c3cccnc3)CC2)C1", "Cn1ccc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)n1", "Cc1cc(-c2ccccn2)nc(CNc2ccc(Cl)cc2)n1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)n1", "Cc1nc(-c2ccc(NC(=O)c3cnc(C)s3)cc2)no1", "CN(C)c1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)c(N)nn1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "O=C(Nc1nnc2ccccn12)c1cnn(-c2ccccc2)c1", "O=C(Nc1ccn(C2CCCCC2)n1)N1CCc2[nH]ncc2C1", "Cc1ccccc1N1CC[NH+](CC(=O)NC(C)(C)C)CC1", "CC(C)[NH+]1CCC[C@@H](C(=O)N2CCN(c3ncccn3)CC2)C1", "CC[C@H]1CCC[C@H](C(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccc2Cl)CC1", "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(Br)cc2)C1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(C[C@@H]2CCC[NH2+]C2)CC1", "O=C(C1CCCCO1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "Cc1cc(Cl)ccc1C(=O)N1CC[NH+](CC2CC[NH2+]CC2)CC1", "Cn1ncc(C(=O)N2CC[C@](C)([NH2+]C3CCCCC3)C2)n1", "Cc1ccc(C(=O)N2CCc3nc(-c4cccc(Cl)c4)ncc3C2)nn1", "O=C([C@@H]1CC[C@H](C2CCCCC2)C1)N1CCN(c2cccc(F)c2)CC1", "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Cl", "C[NH+]1CCN(C(=O)c2ccc3c(c2)CCCCC3)[C@H](c2ccccc2)C1", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1F", "c1ccc(-c2noc(C[NH+]3CCN(c4ccccn4)CC3)n2)cc1", "Cc1ccc(CN2CCN(CC(=O)N3CCC3)CC2)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(C[C@H]2CCC[NH2+]C2)CC1", "C[C@H]1CCCN(C(=O)N[C@H]2CCCC[C@H]2N2CCCC2=O)C1", "C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN(c2ccc(Cl)cn2)C1", "CC(=O)N1C[C@H](NC(=O)c2ccc(Cl)cc2Cl)[C@@H](C)C1", "COc1ccc(NC(=O)[C@H]2CCS(=O)(=O)C2)cc1Cl", "Cc1nnc(NC(=O)c2csc(-c3cccc(Cl)c3)n2)s1", "O=C(c1ccsc1)N1CCC(c2nnc(-c3cccs3)s2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cn1", "O=C(O)c1nnc(-c2ccc(C(=O)N3CCCCC3)cc2)s1", "O=C([O-])[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC(c2ccc(Cl)c(Cl)c2)CC1", "Cc1cc(C(=O)N2CCC(c3cccc(Cl)c3)CC2)c2ccccc2n1", "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccn2)CC1", "Cn1cc(-c2nnc(NC(=O)c3cncc(Cl)c3)s2)cn1", "O=C(NC1CC[NH+](c2nccnc2Cl)CC1)c1cccc(Cl)n1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "Clc1ccc(C[NH2+][C@H]2CCCN(c3ccc(Cl)cc3)C2)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(CC2CCCCC2)CC1", "CC(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccccn2)CC1", "C[C@@H](C[NH+]1CCCCC1)N1CCN(C(=O)c2ccccc2)CC1", "O=C(c1nsc2ccccc12)N1CCN(C[C@H]2CCCO2)CC1", "Cc1ccc(C(=O)N2CCC[C@@]3(CCCN(c4ccccn4)C3)C2)nn1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)C[C@H]2C)nn1", "Cc1cc(Cl)ccc1C(=O)N1CCN(C(=O)CCCC(C)(C)C)CC1", "CCc1ccc(NC(=O)CCc2c(C)nn(C)c2C)cc1", "Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)[C@@H]2C[C@H]2C)CC1", "Cn1c(C[C@H]2CCCCN2Cc2ccccc2)nc2ccccc21", "Cc1cc(Cl)ccc1C(=O)N[C@H]1CCC[C@@H](C(C)(C)C)C1", "Cc1cc(Cl)ccc1NC(=O)N1CC[NH+](C2CCOCC2)CC1", "O=C([C@H]1CCC[NH2+]C1)N1CCC(Cc2ccc(Cl)cc2Cl)CC1", "Cn1c(COc2ccc(C(F)(F)F)cc2)nc2ccccc21", "O=C(c1nc(CN2CCCCC2)cs1)N1CCc2ccccc21", "C[C@@H]1CN(C(=O)c2ccc(Cl)nc2)CC[NH+]1Cc1ccccc1", "Clc1ccc(CNc2nc(Cl)nnc2-c2ccccc2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCCC[C@@H]1c1cccnc1", "CC(O)=Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1Cl", "Cc1nnc(NC(=O)N2CC[C@@](C)(c3ccccc3)C2)s1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1nccnc1Cl", "O=C(Nc1cccc(F)c1)[C@H]1CCCN(c2ncccc2Cl)C1", "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)nn1", "O=C(N[C@H]1CCCN(c2cnccn2)C1)c1ccc(F)cc1Cl", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1Cl", "Cc1cccc([C@H]2CCCC[C@H]2C(=O)N[C@@H]2CCCC[C@H]2[NH3+])c1", "O=C(N[C@@H]1CC12CCCCC2)N1CCN(c2cccnc2)CC1", "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C([C@H]1CCCS1)N1CCN(Cc2nc3ccccc3[nH]2)CC1", "CSc1ccc(CNC(=O)[C@H]2CC[C@@H]([NH3+])C2)cc1", "O=C(NCc1ccc(Cl)cc1)c1nnc2ccc(Cl)cn12", "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2cccnc2)CC1", "Cc1ccc(C(=O)N2CCCN(CC3CCCCC3)CC2)nc1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1)[C@@H]1CCCCO1", "O=C(NN1CC[NH+](C2CCCCC2)CC1)c1ccc(F)cc1Cl", "Cc1cc(C(=O)N2CCC(C(=O)N3CCCCC3)CC2)ns1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(CC2CCCCC2)CC1", "O=C(c1cccc(Cl)c1)N1CCN(CCN2CCCCC2)CC1", "C[C@@H]1CCCC[C@@H]1CN1CCN(C(=O)[C@@H]2CCC[NH+](C)C2)CC1"], "t_gen": 36.546, "t_surrogate": 0.0, "t_oracle": 36.546, "t_ddpp": 4.357, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 800, "cumulative_ddpp_steps": 1600, "wall_sec": 1275.938, "elapsed_sec": 40.903}
{"epoch": 32, "f_star": 0.03359874337911606, "n_oracle_calls": 4092, "epoch_fa_scores": [-0.8338115811347961, -1.256892442703247, -1.0182875394821167, -0.7373158931732178, -0.9266675710678101, -0.5477597117424011, -0.3627128601074219, -0.6954995393753052, -0.7414909601211548, -0.7223281264305115, -0.7460839748382568, -1.5154685974121094, -1.0327508449554443, -0.9217756986618042, -0.4447921812534332, -1.413320541381836, -1.5262809991836548, -0.836048424243927, -0.6864242553710938, -0.8197911381721497, -0.7252514958381653, -0.8393325805664062, -0.6390670537948608, -0.7809448838233948, -1.095445156097412, -0.7230017781257629, -0.6005516052246094, -0.48406514525413513, -1.8523255586624146, -0.7286249995231628, -0.7052232623100281, -0.9898955821990967, -1.0288877487182617, -0.6077758073806763, -1.0895216464996338, -0.4819684624671936, -0.5871497392654419, -0.9733982682228088, -0.6690436601638794, -0.7834370732307434, -0.9871056079864502, -1.1424020528793335, -1.27260422706604, -0.6825526356697083, -0.5598164796829224, -1.0743829011917114, -0.7745279669761658, -1.0526846647262573, -0.8258362412452698, -0.7019168138504028, -0.6890408396720886, -0.7444422245025635, -0.5549940466880798, -1.311476469039917, -1.1308784484863281, -1.0437403917312622, -0.8977764844894409, -1.117913842201233, -1.2579926252365112, -0.6636577248573303, -0.6354702711105347, -0.9404210448265076, -0.8226009607315063, -0.779468297958374, -0.7946848273277283, -0.7242230176925659, -0.6649430990219116, -0.6904570460319519, -0.8094010949134827, -0.7463035583496094, -1.1935454607009888, -1.6197969913482666, -0.9941990375518799, -1.111843466758728, -0.6119654178619385, -0.7739294171333313, -0.6954694390296936, -1.1993939876556396, -0.6919472217559814, -0.8955395221710205, -0.712932825088501, -0.9821830987930298, -0.5825132727622986, -0.41004520654678345, -0.9378015995025635, -0.7276962399482727, -1.2424730062484741, -0.48747095465660095, -0.8113839626312256, -0.9406588673591614, -0.664137601852417, -0.7830339074134827, -0.9229450225830078, -0.982986330986023, -0.9171101450920105, -0.7732296586036682, -0.8805705308914185, -0.5709785223007202, -0.6940134763717651, -1.4511780738830566, -1.0190008878707886, -0.4846039116382599, -0.6377430558204651, -1.1542620658874512, -0.8577296733856201, -1.4658013582229614, -0.8827140927314758, -1.1345006227493286, -0.8387962579727173, -0.857591450214386, -0.7205974459648132, -0.6236069798469543, -1.0859166383743286, -1.0088717937469482, -0.7143369913101196, -0.6652882099151611, -0.4670747220516205, -0.5281739830970764, -0.7990413308143616, -0.7414971590042114, -0.5982055068016052, -0.7273097634315491, -0.9171450734138489, -0.9315244555473328], "epoch_fa_smiles": ["Cn1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cn1", "Cc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1Cl", "Cc1ncc(C(=O)NC2CC[NH+](C3CCCCCC3)CC2)cn1", "Cn1nc(-c2ccc(Cl)cc2)nc1COc1ccc(Cl)cc1", "Cc1ncccc1C(=O)N[C@H]1CCCN(C(=O)C(C)(C)C)C1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2nccnn2)CC1", "O=C(N[C@H]1CCC[NH+](C2CC2)C1)c1cc(Cl)c(F)cc1Cl", "CC(C)c1nnc(N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]nnc2c1", "O=C(NCc1nc2ccccc2s1)c1ccnc2ccccc12", "O=C(c1ccc(Cl)c[nH+]1)N1CCN(Cc2ncccc2Cl)CC1", "CC1(C)CN(C(=O)N2CC[NH+](Cc3ccccc3)CC2)C1", "COc1cc(C)ccc1CC(=O)Nc1ccc(C)c(Cl)c1", "C[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1Cl", "Cc1nc(C)c(C)c(-c2ccc(NCc3nn[n-]n3)cc2)n1", "Cc1nnc(NC(=O)C2CCCCC2)s1", "C[NH+](C)CCC1CCC(NC(=O)NC2CCCCC2)CC1", "CC(C)(C)C(=O)NCC1CCN(c2ccc(Cl)nn2)CC1", "O=C(N[C@H]1CCC[C@H]1C(F)(F)F)c1nc2ccccc2s1", "CC(=O)N1CCC[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)C1", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1ccccc1Cl", "Cc1ncncc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ncccc2s1", "O=C(NC(CO)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cn1", "C[C@@H]1Cc2cc(NC(=O)Nc3cccnc3Cl)ccc2O1", "CN1CCC[C@H]1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1", "Clc1ccc(CNc2nc(Cl)cc(N3CCNCC3)n2)cc1", "O=C(Nc1nc2cccnc2s1)C1CCC(c2nn[n-]n2)CC1", "C1CCC(CNCC2CCCN2)C1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ncccc2s1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)nn1", "O=C(CSCc1ncccc1Cl)Nc1ccccc1Cl", "Cc1nnc(NC(=O)c2ncnn2-c2ccc(Cl)cc2)s1", "Cc1nc(C2CC2)ccc1CNCC1CCCCS1", "Fc1cc(Cl)c(NCc2ccc(N3CCCC3)nc2)cc1Cl", "O=C(NCc1ncc(Cl)cc1Cl)c1ccc2c(c1)CCC2", "Cn1ccnc1C(=O)Nc1c(Cl)cccc1Cl", "CSc1ncccc1C(=O)N1CCN(c2nccc(C)n2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)nc3)cn2)CC1", "Cc1ccc(C(=O)Nc2cc(C)nn2C2CCCC2)cn1", "O=C(NCC1CCCC1)Nc1ccc(Cl)cc1Cl", "c1ccc2sc(-c3nn[n-]n3)nc2c1", "Clc1ccc(-c2nccc(NCc3ncc(Cl)cn3)n2)cc1", "Cc1nsc(N2CCC[C@H](NC(=O)c3cnc(Cl)s3)C2)n1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Cc1nnc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1ccc2nc(CNC(=O)c3cccc(O)c3)sc2c1", "Cc1cnc(C(=O)Nc2cc(C)n(C3CCCCC3)n2)s1", "c1nc(N[C@@H]2CCCC[C@H]2Nc2nc3n(n2)CCCC3)n[nH]1", "O=C(NCc1ccc(Cl)cc1)c1nc2ccc(Cl)cc2s1", "Cc1nc(C(=O)NCc2ccc3c(c2)CCCC3)c(C)s1", "Cc1nnc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)s1", "Cc1ccc(CNc2ccc(N3CCN(C)CC3)cc2)cc1", "O=C(Nc1ccccc1)C(=O)N1CCC(c2nn[n-]n2)CC1", "Cc1cc(C)nc(N2CCC[C@H](COc3ccccn3)C2)n1", "Cc1csc(CNC(=O)Cc2cnc3ccccc3n2)n1", "O=C(COc1ccc(Cl)cc1)N[C@@H]1CCc2[nH]ncc2C1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(c1ccc(Cl)nc1Cl)N1CC[NH+](Cc2cnccn2)CC1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1", "C[C@@H]1C[NH+](CCNC(=O)c2ccc(Cl)cc2Cl)C[C@H](C)O1", "Cc1nnc(N2CCCC2C(=O)Nc2cccc(Cl)c2)s1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)nn1", "Cn1ccnc1-c1ccc(NCc2cccc(Cl)c2)cc1Cl", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1", "O=C(NCc1ccc(F)cn1)c1n[nH]c2cccc(Cl)c12", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(Cl)cc1Cl", "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1F", "CC(C)(F)C(=O)N1CCC(NC(=O)C2CCCC2)CC1", "Cc1nnc(C(=O)Nc2ccccc2)s1", "O=C(Nc1ccc(Cl)cc1)N1CCC(N2CCCC2=O)CC1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(-n2cnnn2)nn1)c1ccc2ncsc2c1", "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2nncn2c1", "Cc1nccnc1NC(=O)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(I)cc1", "Clc1ccc(CN[C@@H]2CCCC[C@@H]2c2ncccn2)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1", "c1cc(-c2nsc(N3CCN(CC4CCCCC4)CC3)n2)cnn1", "Cc1nn(C)cc1C(=O)NC1CC[NH+](CC(C)(C)C)CC1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ncccc1C(F)(F)F)c1ncc(Cl)cc1Cl", "Cc1nnc(-c2ccc(NC(=O)c3cnc(C)s3)cc2)o1", "O=C(Nc1ccccc1Cl)N1CCN(c2cccc(Cl)n2)CC1", "C[NH+]1CCC[C@H](NC(=O)Nc2ccc3c(c2)CCCC3)C1", "O=C(NCc1nc2cccnc2s1)c1ccc(Cl)c(Cl)c1", "O=C(N[C@H]1CC[NH+]2CCC[C@@H]12)c1ccc(C2CCCCC2)nn1", "O=C(N[C@H]1CCO[C@@H]1C1CCCCC1)c1nc2ccccc2s1", "O=C(NC1CCN(c2ncc(Cl)cn2)CC1)c1ccc(Cl)cc1", "O=C(Nc1ccccc1F)C1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1CC=CC1", "O=C(Nc1ccc(Cl)nc1)[C@@H]1CCN(c2ccccc2)C1=O", "Cc1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1ccccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ncc(Cl)cn1", "O=C(NC1CCN(c2ncccn2)CC1)c1ncc(Cl)cc1Cl", "Fc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)nc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "c1ccc(-c2nnc(CN3CCN(c4ccccn4)CC3)s2)cc1", "C1CCC(c2nnc(CNc3nc4c(s3)CCCC4)s2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ncccn2)C1", "c1ccc(N2CCN(CC3CCN(c4ccccn4)C3)CC2)nc1", "O=C(N[C@@H]1CCC[C@H](N2CCCC2=O)C1)c1ccc(Cl)cn1", "CNC(=O)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)nc1)c1ccc(N2CCCC2=O)nc1", "O=C(NCc1ccc(Cl)nc1)c1ccc2c(c1)OCCO2", "O=C(Nc1ccc(C2CCCC2)nc1)c1nc2ccccc2s1", "O=C(N[C@H]1CCCN(c2nc3ccccc3s2)C1)C1CCCC1", "Cc1nccnc1NC(=O)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "O=C(Nc1nc(C2CCCCC2)ns1)c1ccc2nnnn2c1", "O=C(N[C@H]1CC12CCC2)c1ccc(N2CCCCC2)nn1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(Cl)ccc1O", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(F)c1", "O=C(Nc1nnc(-c2ccc(Cl)s2)s1)c1ccc(Cl)cn1", "O=C(NCc1ncc2c(n1)CCC2)c1cc(Cl)ccc1Cl", "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cnsn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2[nH]nnc2c1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1ccc2sc(C(=O)NCc3ccc(Cl)cc3)nc2c1", "C[C@H]1CCC[C@H](NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1"], "t_gen": 36.144, "t_surrogate": 0.0, "t_oracle": 36.144, "t_ddpp": 4.146, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 825, "cumulative_ddpp_steps": 1650, "wall_sec": 1316.229, "elapsed_sec": 40.291}
{"epoch": 33, "f_star": 0.0879710465669632, "n_oracle_calls": 4216, "epoch_fa_scores": [-1.170086145401001, 0.0879710465669632, -0.8890037536621094, -0.74013751745224, -0.5570384860038757, -0.9882513880729675, -0.8749151229858398, -0.28333553671836853, -0.6983198523521423, -1.1142356395721436, -1.06868577003479, -1.6254085302352905, -1.2532888650894165, -0.665735125541687, -0.4300287067890167, -0.45390784740448, -1.0724765062332153, -1.12338387966156, -0.8401799201965332, -0.5639172196388245, -0.8270931839942932, -0.9152415990829468, -0.6679863333702087, -0.8215779066085815, -0.8100603818893433, -0.8598159551620483, -0.4280274212360382, -1.7055622339248657, -0.638299822807312, -0.34004631638526917, -0.3763234317302704, -1.828771948814392, -0.8841904997825623, -0.7273610830307007, -0.7046374678611755, -1.1386430263519287, -0.5976060628890991, -0.5723544955253601, -1.0166040658950806, -0.6001684069633484, -0.9862971901893616, -1.1413347721099854, -0.9028646945953369, -0.8454596996307373, -0.6309478282928467, -1.4435964822769165, -0.5939116477966309, -0.6136188507080078, -0.9655665755271912, -0.8414213061332703, -0.5247845649719238, -0.5200614333152771, -0.4538767635822296, -0.45585837960243225, -0.6735671162605286, -0.3072948455810547, -0.8783873915672302, -0.747042715549469, -0.549799382686615, -0.7507716417312622, -0.6111604571342468, -0.7921624779701233, -0.4862886369228363, -0.4818271994590759, -0.4826405346393585, -0.36165085434913635, -0.5745252370834351, -0.4271000921726227, -0.6412563323974609, -0.636974036693573, -0.9483801126480103, -0.575625479221344, -0.579310953617096, -1.010138750076294, -0.7394183278083801, -0.6522373557090759, -0.5990909337997437, -0.9003027081489563, -0.9878196120262146, -1.0668712854385376, -0.8539920449256897, -0.8353419899940491, -1.0560932159423828, -0.842108428478241, -0.7860373258590698, -0.8166691660881042, -0.7368949055671692, -1.5500918626785278, -0.6242387890815735, -0.3421769440174103, -0.3073069155216217, -0.5684952735900879, -0.6975394487380981, -0.7191795706748962, -0.9383859038352966, -1.0562081336975098, -0.7752091884613037, -0.6652461290359497, -0.37152230739593506, -0.4670458137989044, -0.4923299252986908, -0.7719034552574158, -0.3421791195869446, -1.3262015581130981, -0.5267371535301208, -0.6252003312110901, -0.8328296542167664, -0.7620810866355896, -0.6198889017105103, -0.34755951166152954, -0.7365413308143616, -1.4400649070739746, -0.5441887378692627, -0.5025429725646973, -0.9082227349281311, -0.8616513609886169, -0.5779534578323364, -0.595043957233429, -1.2656954526901245, -1.0578356981277466, -0.36845847964286804, -0.4745085835456848, -0.4538942873477936, -0.8965239524841309], "epoch_fa_smiles": ["O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)CCCN2", "O=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3c(F)cccc3s2)CC1", "O=C(NCc1ccc(Cl)cc1)c1cc2ccc(Cl)cc2s1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)cc1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Oc1ccnc(N2CCC(NCc3ccc(Cl)cc3)CC2)n1", "Cn1cnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "Fc1cccc(-c2nnc(NCc3ncc(Cl)cc3Cl)s2)c1", "O=C(Nc1nc2cccnc2s1)c1ccc(-c2nc[n-]n2)cc1", "C[C@@H]1CN(c2ccc(NCc3ccccn3)nn2)C[C@@H](C)O1", "Nc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)nn1", "N#CCc1ccc(C(=O)NCc2ccccc2)cc1", "Cc1ccc(NC(=O)C(=O)Nc2ccc(Cl)cc2)nn1", "CC1CCN(CCSc2nnc(-c3ccc(Cl)cc3)s2)CC1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1ccc(Oc2ccc(Cl)cc2)nc1)C(F)(F)F", "O=C(NCc1ccc(F)cc1)c1nnc2n1CC=CCCC2", "O=C(Nc1cc2ncccc2s1)c1ncnn1-c1ccccc1", "Clc1ccc(C[NH2+]Cc2nc3c(s2)CC[NH2+]C3)cc1Cl", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nc1", "O=C(Cc1nc2cccnc2s1)NCc1ccc(Cl)cc1", "Cc1nnc(NCc2cccnc2N2CCN(C)CC2)n1C", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "C1CCC(c2nnc(C[NH+]3CCN(C4CC[NH2+]CC4)CC3)s2)CC1", "CN1CCN(c2ccnc(CNc3ccc(Cl)cc3)n2)CC1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "CNc1ccc(Cl)cc1Cl", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1cccnc1Cl", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2n[nH]c(SCc3ccc(Cl)cc3Cl)n2)cc1", "Fc1ccc(F)c(CS)c1", "Clc1ccc(CNc2cnc(-c3ccc(Cl)cc3)nc2)cc1", "Nn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1", "O=C(Nc1nc2ncccc2s1)c1ccc(-c2nc[n-]n2)cc1", "c1ccc(-c2noc(CN3CCN(c4ccccn4)CC3)n2)cc1", "O=C(Nc1nc2ccccc2s1)c1nnc(N2CCCCC2)s1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "c1ccc(-c2nnc(CN3CCN(c4ccccn4)CC3)s2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1cc2ncccc2s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2[nH+]1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "C[C@H]1CN(c2ncc(NCc3ccc(Cl)cc3)cn2)CCS1", "O=C(Nc1c(Cl)cccc1Cl)c1ccnc(N2CCOCC2)n1", "CC(C)(C)C(=O)Nc1ccc(CN2CCCC2=O)cc1", "Nc1nc(C(=O)NCc2cccc(Cl)c2)nc2c1CCC2", "O=C(Nc1nc2ncccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)nn1", "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)nn1", "Cc1nnc(NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)s1", "Clc1ccc(-n2nnc(COc3ccc(Cl)cc3Cl)n2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(NC(=O)N2CCC(c3nnc(C)s3)CC2)s1", "O=C(Nc1ncccc1-c1nn[n-]n1)c1cc2ccccc2s1", "Clc1cc(Cl)c(-n2nnnc2SCc2ccccc2)c(Cl)c1", "C[C@H]1CC[C@H](NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)C1", "CC(C)n1nnc([C@@H]2CCC[NH+](Cc3ccc(Cl)cc3)C2)n1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2s1", "Cc1nnnn1-c1ccc(NC(=O)c2cc(Cl)ns2)cc1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cc2ccccc2s1", "Clc1ccc(-c2noc(CNc3ncc(Cl)cc3Cl)n2)cc1", "O=C(NC1CCN(c2cccnn2)CC1)c1ncc(Cl)cc1Cl", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "O=C(NCc1ncc(Cl)cc1Cl)c1ccc2c(c1)CCC2", "Clc1ccc([C@@H]2CCC[C@H]2CNc2ncc(Cl)cc2Cl)cc1", "Fc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(-c2nnc(SCc3cc(Cl)cc(Cl)c3)o2)cc1", "Cn1cc(-c2ncc(C(=O)Nc3ccc(Cl)cc3)s2)cn1", "O=C(NCc1cnc(Cl)s1)N1CCc2cc(Cl)ccc2C1", "Clc1ccc(NCc2ncc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1ccnc(N2CCC(COc3ccc(Cl)cc3)CC2)n1", "Cn1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cn1", "COc1cc(C)c(Br)c(NC(=O)c2nc(C)cc(C)n2)c1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2n[nH]nc2c1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cn2ccccc2[nH+]1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)nn1", "Cn1ccc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)n1", "Clc1cccc(CN2CC[NH+](Cc3ccc(Cl)nn3)CC2)c1", "COc1cc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)ccn1", "C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "Cc1cc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)n(C)n1", "O=C(Nc1nc(-c2ccccn2)ns1)c1cc2ccccc2s1", "CCOc1ccnc(NCc2ncc(Cl)cc2Cl)n1", "O=C(Nc1ccc(-c2ccncn2)cc1)c1ccc(Cl)cc1Cl", "[NH3+]c1ccc(CCCC(=O)NCc2ccc(Cl)cc2)cc1", "C[C@H]1C[C@@H]([NH2+]Cc2nnc(-c3ccc(Cl)cc3Cl)s2)CCO1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)s2)cc1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2ncnn2c1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cc2ncccc2[nH]1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)[C@@H]1CCCC[C@@H]1O", "O=C(Cn1nnc2ccccc21)NCc1ccc(Cl)cc1", "Cc1nnc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(F)cc1", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)s2)cc1", "Cc1nsc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)n1", "Clc1ccc(NCc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cn1cc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)cn1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Oc1ccc(Cl)cc1-c1ccc(Cl)cc1", "Cc1nnc(NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)s1", "C[C@H]1CCCCCN1C(=O)Nc1nnn(-c2ccc(Cl)cc2)n1", "Cc1cc(Cl)ccc1OCc1nc(-c2cccc(Cl)c2)no1", "Cc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)nc1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1nc(C)c(C(=O)NCc2ccc(Cl)cc2Cl)c(O)n1", "C[C@H](NC(=O)c1ccc(O)c(O)c1)c1ccc(Cl)cc1Cl", "CCS(=O)(=O)N1CCC[C@H](NCc2ccc(Cl)cc2)C1", "CC(C)(C)c1nnc(NC(=O)c2nc3ccccc3s2)s1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)s2)cc1", "Cc1ccc(NCc2ccc(Cl)cc2)c(-c2nccn2C)c1", "Cc1ccnc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)n1", "CC(C)(C)c1nnc(NC(=O)c2nc3ccccc3s2)s1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ns1", "CC1CCN(C(=O)CSc2nnc(-c3ccccc3)o2)C1", "O=C(N[C@H]1CC[NH+]2CCC[C@@H]2C1)c1nnc(-c2ccccc2)o1", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "CC(=O)N1CCN(C(=O)c2nnc(-c3ccccc3)s2)CC1"], "t_gen": 34.522, "t_surrogate": 0.0, "t_oracle": 34.522, "t_ddpp": 5.075, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 850, "cumulative_ddpp_steps": 1700, "wall_sec": 1355.827, "elapsed_sec": 39.597}
{"epoch": 34, "f_star": 0.0879710465669632, "n_oracle_calls": 4340, "epoch_fa_scores": [-0.8319849967956543, -1.2012901306152344, -0.903960108757019, -0.3606504499912262, -0.8462847471237183, -0.5725281238555908, -1.2065539360046387, -0.35418587923049927, -0.49384477734565735, -1.1781665086746216, -0.8624091744422913, -1.1491354703903198, -0.16754958033561707, -0.7098304629325867, -0.30111080408096313, -1.036428451538086, -0.7153857946395874, -0.5953218340873718, -0.5761229991912842, -0.47818610072135925, -0.96328204870224, -0.5535240173339844, -0.3430159389972687, -1.1079177856445312, -0.46118706464767456, -0.45390719175338745, -0.5118406414985657, -0.6765751838684082, -1.062352180480957, -0.9784589409828186, -1.5281405448913574, -0.747887134552002, -0.7821058630943298, -0.4538990259170532, -0.7367507219314575, -1.171951174736023, -0.7304938435554504, -0.19795428216457367, -0.7843568325042725, -0.6512489318847656, -1.5013751983642578, -0.9339892864227295, -0.502549946308136, -0.5630248188972473, -0.5956435799598694, -0.8308700323104858, -0.8934355974197388, -0.18844494223594666, -0.7962841391563416, -0.7326135039329529, -0.562865138053894, -0.803996741771698, -0.7429216504096985, -0.49899616837501526, -0.8495967984199524, -0.8545241355895996, -0.7166928052902222, -1.2704894542694092, -0.9373984932899475, -1.0425528287887573, -0.7530363202095032, -1.0815626382827759, -0.3043019771575928, -0.4228746294975281, -0.7045088410377502, -0.5825014114379883, -0.8704928159713745, -0.8946709632873535, -0.6517491936683655, -0.6718438863754272, -0.6153995394706726, -0.6059240102767944, -0.7394440174102783, -1.2611610889434814, -0.3651828169822693, -0.5605573654174805, -0.3400549292564392, -1.1745232343673706, -0.8205503225326538, -0.45969101786613464, -1.0528299808502197, -1.0214484930038452, -1.3023061752319336, -1.0332913398742676, -0.601816713809967, -0.7433812618255615, -0.6468931436538696, -0.7795235514640808, -0.7779952883720398, -0.36546042561531067, -0.6678541302680969, -0.3468663692474365, -0.6842049956321716, -0.360159695148468, -0.5673826932907104, -0.3308078646659851, -0.5449410080909729, -1.4799387454986572, -1.046802043914795, -0.8433670997619629, -0.6136209964752197, -0.45388057827949524, -0.8880410194396973, -0.7844812273979187, -0.7382621169090271, -1.2080159187316895, -0.8637943267822266, -0.7123792767524719, -0.7241582274436951, -0.8209000825881958, -0.7362362146377563, -0.8135396838188171, -1.539451003074646, -0.7562119960784912, -0.5803865790367126, -0.505098283290863, -0.08691839128732681, -0.08030544221401215, -0.19097314774990082, -0.735368013381958, -0.3435644805431366, -0.4880470931529999, -0.5825117826461792, -0.5781989097595215], "epoch_fa_smiles": ["Cc1ncc(NCc2cccnc2)c(-c2ccc(Cl)cc2)n1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)N1CCCOCC1", "O=C(Nc1ccc(-c2ccccn2)cc1)c1cc(Cl)ccc1Cl", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "C[C@@H]1CCCC[NH+]1[C@H](C)C(=O)NCc1ccc(Cl)c(F)c1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "COC(=O)c1nnc(SCc2ccc(Cl)cc2)s1", "Clc1ccc(-c2noc(-c3ccc(-c4nc5ccccc5s4)cc3)n2)cc1", "[O-]c1nnc(CNc2ncccc2Cl)n1-c1ccc(Cl)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nn1", "c1ccc(-c2nnc([C@H]3CCCN(Cc4ccccn4)C3)o2)cc1", "Cc1cc(N2CCN(C(=O)c3ncnc4ccccc34)CC2)nc(C)n1", "c1cc(N2CCCCC2)nnc1C1CCN(Cc2nn[n-]n2)CC1", "C[C@@H]1CCc2nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)ncc2C1", "CN1CC[C@@H](C(=O)Nc2ccc(N3CCCCC3)nc2)C1=O", "Clc1ccc(CNc2nc(Cl)nc(-c3ccccc3)n2)cc1", "Cc1nc2c(s1)CN(C(=O)NCc1ccccc1Cl)CC2", "Clc1ccc(-c2noc(SCc3ccc(Cl)cc3Cl)n2)cc1", "CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccc(Cl)cn1", "Cc1nc(Cl)cnc1C(=O)NC[C@H]1CCC2(CCCC2)O1", "Cc1nsc(N2CCC[C@@H](NC(=O)c3ccc(Cl)s3)C2)n1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "CC(N)c1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)o1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1ncccc1Cl", "O=C(Nc1ccccc1Cl)c1ncnc(-c2ccc(Cl)cc2)n1", "c1ccc(-c2noc(C[NH+]3CCN(c4ncccn4)CC3)n2)cc1", "Cc1cc(C)nc(NCc2ccc(-c3ccccn3)cc2)n1", "COC(=O)c1ccc(NC(=O)c2ccccn2)cn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2[nH]ncc2c1", "Cc1nc([C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)n[nH]1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1", "c1ccc(CN2CCN(c3nnc(-c4ccccc4)s3)CC2)cc1", "O=C(c1csc(C2CCC2)n1)N1CCN(c2ncccn2)CC1", "O=C(C1CCN(c2ncc(Cl)cn2)CC1)N1CCc2cc(F)ccc2C1", "C[C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)cn2)CC1", "O=C(NC1CCN(C2CC[NH2+]CC2)CC1)c1ccc(Cl)cc1Cl", "CC1CCC2(CCN(C(=O)NC[C@H]3CCCC[NH+]3C)C2)O1", "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)s2)cc1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "Fc1ccc(-c2nc(SCc3ccc(Cl)cc3Cl)no2)cc1", "CN(C)c1ccc(-c2nc(Cc3ccc(Cl)cc3)no2)cn1", "C[C@@H]1CN(Cc2ncc(Cl)n2C)CC[NH+]1Cc1ccccc1", "Clc1cc(Cl)c(CSc2nnc(-c3ccccc3)s2)c(Cl)c1", "O=C(Nc1cnc(-c2ccccc2)c(F)c1)c1ccc(Cl)cn1", "O=C(Nc1nnc(-c2ccccc2)s1)c1nnc2ccccn12", "Cc1nnc(SCc2ccc(Cl)cc2Cl)n1-c1ccccc1", "O=C(c1cccnc1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "Cn1cc(-c2nnc(NC(=O)c3cccc(Cl)c3)s2)cn1", "Cc1nnc(NC(=O)c2snnc2-c2ccc(F)cc2)s1", "C[NH+]1CCC[C@H](C(=O)N[C@@H]2CCCC[C@H]2c2ccccc2Cl)C1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)nn1", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccccc1", "c1ccc(-c2nsc(N3CCN(CC4CCCCC4)CC3)n2)cc1", "CC(=O)N[C@@H]1CCC[C@H](C(=O)N2CCc3ccccc3C2)C1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "CC(C)(C)c1nnc(N2CC[NH+](Cc3ccccc3)CC2)s1", "Clc1cc(Cl)c(CSc2nnnn2-c2ccccc2)cc1Cl", "Cc1nnc(NC(=O)[C@H]2CCCN(c3nnc(C)s3)C2)s1", "CC[NH+]1CCN(C(=O)c2nnc(C(C)(C)C)s2)C[C@@H](C)C1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Nc1nc(Cc2ccccc2)nc(Nc2ccc(Cl)cc2)n1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccn2)cc1", "O=C(Nc1cccnc1Cl)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1nc(Cl)cnc1C(=O)N[C@@H]1CCC[C@@H](c2ccccc2)C1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(NC1CCN(c2cccnc2)CC1)c1ccc(Cl)cc1Cl", "C[C@H](Cc1ccccc1)NC(=O)Cc1ccc(Cl)cc1Cl", "Fc1ccc(SCc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3)s2)c(Cl)c1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "C[C@@H](Cc1ccccc1)Sc1nnc(-c2ccc(F)cc2)o1", "C[C@H]1CCN(C(=O)c2nnnn2Cc2ccc(Cl)cc2)C1", "Clc1ccc(-n2nnnc2SCc2ccc(Cl)cc2Cl)cc1", "c1ccc(CN2CCN(c3nc(-c4ccccc4)ns3)CC2)cc1", "c1ccc(N2CCN(Cc3ccc(-c4nn[n-]n4)cc3)CC2)cc1", "O=C(N[C@H]1CC12CCOCC2)N1CCN(c2ccccn2)CC1", "NS(=O)(=O)[C@H]1CCC[C@@H](C(=O)N2CCCC[C@H]2c2ccccc2)C1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1", "Cn1cnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)on1", "CCc1nnc(CNC(=O)c2ccc(Cl)nn2)s1", "C[NH+]1CCC[C@@H]([NH2+]Cc2nnc(-c3ccc(Cl)cc3Cl)s2)C1", "Cn1cc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)nn1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "O=C(Nc1nc2ccccc2s1)c1nnc(-c2ccccc2)s1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1nsc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Clc1ccc(-c2nnc(CNc3ccccc3Cl)s2)cc1Cl", "CN(Cc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1", "CCc1nnc(SC(=O)COc2cccnc2)s1", "c1ccc(CN2CCN(c3nnc(-c4ccccc4)s3)CC2)cc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(Nc1nc2ncccc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cn1ccc(C(=O)Nc2cnnn2-c2ccc(Cl)cc2)n1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nn1", "COc1ccc(C[NH2+]Cc2ccccc2Cl)cc1Cl", "O=C(Nc1ccc(-c2nc[n-]n2)cc1)c1ccc2[n-]nnc2c1", "Cc1cc(C)nc(NCc2ccc(-c3ncnn3C)cc2)n1", "CC(C)(C)c1nnc(NC(=O)c2ccc3nncn3c2)s1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccc(-c2ccncc2)nc1)c1ccc(Cl)cc1Cl", "Cc1nc(SCc2ccccc2)c(-c2ccccn2)nc1C", "C=CCC(O)=Nc1cccc(C(=O)NCC2CCCC2)c1", "CC(C)(C)N1CCC(NCc2ccc(Cl)c(Cl)c2)CC1", "Clc1ccc(-c2nnc(SCc3cc(Cl)ccc3Cl)o2)cc1", "Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1nnc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2C)s1", "Cc1nnc(CSc2nnc(-c3ccc(Cl)cc3Cl)n2C)s1", "Cc1nc(C)c(CSc2nnc(-c3ccc(Cl)cc3)n2C)s1", "Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1", "CC(C)c1nnc(SCC(=O)c2ccc(Cl)cc2Cl)n1N", "Cn1c(SCc2ccncc2)nnc1-c1ccc(Cl)c(Cl)c1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1"], "t_gen": 35.382, "t_surrogate": 0.0, "t_oracle": 35.382, "t_ddpp": 4.256, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 875, "cumulative_ddpp_steps": 1750, "wall_sec": 1395.466, "elapsed_sec": 39.638}
{"epoch": 35, "f_star": 0.0879710465669632, "n_oracle_calls": 4464, "epoch_fa_scores": [-1.3672181367874146, -0.8426971435546875, -0.37216055393218994, -0.7642078995704651, -0.9858598113059998, -1.2037702798843384, -1.26164972782135, -1.2093223333358765, -0.4717485010623932, -0.9005604386329651, -1.8714865446090698, -0.40041273832321167, -1.5911600589752197, -0.7170311212539673, -0.744067370891571, -0.590326726436615, -1.2273991107940674, -0.943518340587616, -0.6847355365753174, -1.2720727920532227, -0.8997554183006287, -0.7124544382095337, -0.46483373641967773, -0.6284107565879822, -0.5388150811195374, -0.784891664981842, -0.29376405477523804, -0.8829511404037476, -0.9617698192596436, -1.2707322835922241, -0.8532906770706177, -1.0009031295776367, -1.1609230041503906, -0.5165936350822449, -0.5170992612838745, -1.0073864459991455, -0.6808920502662659, -0.6628816723823547, -0.8674798011779785, -1.4414944648742676, -0.5571268796920776, -0.8277158737182617, -0.9764915704727173, -0.9792506694793701, -1.0332953929901123, -0.8644165396690369, -0.6566542387008667, -0.9967276453971863, -0.9951337575912476, -0.7596760392189026, -0.6937998533248901, -1.1748961210250854, -0.9657987952232361, -1.0028319358825684, -0.7964324355125427, -0.3651278018951416, -0.9873853921890259, -1.2701014280319214, -0.8093944191932678, -0.7322835922241211, -1.423546314239502, -0.8538981676101685, -1.4888324737548828, -1.353716492652893, -0.8659979104995728, -0.8490722179412842, -0.48721978068351746, -0.6800341010093689, -0.7349225282669067, -0.9365630745887756, -0.7472721934318542, -0.6960457563400269, -1.679105281829834, -0.8294970393180847, -0.7623637318611145, -0.8219574689865112, -0.9058088660240173, -0.6605925559997559, -1.407410979270935, -1.3823364973068237, 0.0451195053756237, -0.7692647576332092, -0.6772275567054749, -0.7400637269020081, -0.49730974435806274, -0.6945024132728577, -0.4065004289150238, -0.8200442790985107, -0.8461697101593018, -0.8237109780311584, -1.082473874092102, -0.8264995217323303, -0.8568687438964844, -0.5690089464187622, -0.5979195237159729, -0.7179985642433167, -1.211690902709961, -0.7288964986801147, -0.77562415599823, -0.6384182572364807, -0.8992665410041809, -0.7076999545097351, -1.2855744361877441, -0.6920241713523865, -0.7883073091506958, -0.5770174264907837, -0.9968852400779724, -1.0594775676727295, -0.47358742356300354, -0.7280184030532837, -0.452605277299881, -0.22319664061069489, -0.6773731112480164, -0.4595292806625366, -0.6345447897911072, -1.231667399406433, -1.8714876174926758, -0.7181978821754456, -0.8098551630973816, -0.8493902683258057, -1.2831237316131592, -1.7533642053604126, -0.5681332945823669, -0.6164358258247375], "epoch_fa_smiles": ["C[NH+]1CCN(C(=O)C(=O)NCc2ccc(Cl)cc2)CC1", "C[NH+]1CCN(c2cnc(NCc3ccc(Cl)cn3)cn2)CC1", "O=C(Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1)c1nncs1", "Cc1cnccc1C(=O)Nc1ccc(-c2ccc(Cl)nn2)cc1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "CC(C)(C)C(=O)NCCCN1CCC[C@@H](c2nn[n-]n2)C1", "O=C(CCC1CCCCC1)NC1CCN(c2ncccn2)CC1", "C[NH+]1CCC[C@H]([NH2+]C[C@@H]2CCCC[C@H]2c2ccc(F)cc2)C1", "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1", "O=C(CCc1ccc(Cl)cc1)NCc1c(F)cccc1Cl", "Clc1cccc(Cl)c1", "Cn1ncnc1C(=O)NC1CCN(c2cc(Cl)ccc2Cl)CC1", "O=C(NCCCCC[C@@H]1CCCO1)c1ccccc1Cl", "Cc1ccc(NC(=O)C2CCN(c3ccccc3Cl)CC2)nn1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nn1", "Cc1nnc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)s1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "C[C@@H]1C[NH+](CCNC(=O)c2ccc(Cl)cc2Cl)C[C@@H](C)O1", "O=C(Nc1ccccc1-c1nn[n-]n1)c1nc2ccccc2s1", "c1ccc2sc(-c3nn[n-]n3)nc2c1", "Clc1ccc(NCc2ccc(-c3cncnc3)cc2)cc1Cl", "O=C(COc1cc(Cl)ccc1Cl)Nc1cc(Br)ccc1F", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2cccnc2s1", "Cc1ncc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "Clc1ccc(-c2n[nH]c(CNc3ncc(Cl)cc3Cl)n2)cc1", "C[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1Cl", "Cn1ccc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)n1", "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "Cc1cccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)c1", "O=C(Nc1ccc2c(c1)CCCN2)Nc1ccc(Cl)cn1", "O=C(NC(=O)C1CCCCC1)Nc1nccnc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc2nnnn2c1", "Cc1cc(C(=O)NCc2nc(C)ns2)c2nccnc2c1", "Cc1ccc(Cl)cc1NC(=O)c1ccc(N2CCOCC2)nc1", "Cc1nnc([C@@H]2CCC[C@H]2NC(=O)c2ccc(Cl)nc2)s1", "Cn1nc(-c2ccc(Cl)cc2)nc1NCc1cccc(Cl)c1", "Cc1csc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "O=C(N[C@H]1CN(c2ccccc2)CCC1=O)C1CCCCC1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1cnc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)s1", "Nc1ccc(Nc2ccnc(Cc3ccc(Cl)cc3)n2)nc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cn3)CC2)cc1", "O=C(Nc1cncc(Cl)c1)c1ccc(C2CCCCCC2)cc1", "O=C(Nc1cnc2cccnn12)c1cn(-c2ccccc2)nn1", "O=C(COc1cc(Cl)ccc1Cl)Nc1ccc(Cl)cc1Cl", "CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cn1cc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)nn1", "Cc1nc(-c2ccc(NC(=O)c3cnc(C)s3)cc2)n[nH]1", "Fc1ccc(NCc2nc(-c3ccc(Cl)cc3Cl)no2)nc1", "Clc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1Cl", "C[C@@H]1CC[C@H](NC(=O)c2ncnn2-c2ccc(Cl)cc2)C1", "Cc1ccc(CNc2cnc(-c3cccc(Cl)c3)nc2)nc1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ccccc2)CC1", "CC1CC(NC(=O)c2nnc(-c3ccc(Cl)cc3Cl)s2)C1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ncccc2s1", "CC(=O)NCc1ccc2cc(Cl)ccc2n1", "Cc1ccc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)nn1", "Cc1ccnc(NC2CCN(C(=O)c3ccccc3Cl)CC2)n1", "O=C(N[C@H]1CC12CCC2)N1CCC[C@H](c2ccncc2)C1", "Cc1nc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)c(C)s1", "CC(C)(CCc1ccccc1)NC(=O)c1ccc(Cl)cc1", "O=C1Cc2cc(C(=O)NCc3cccnc3)ccc2N1", "c1cnc([C@@H]2CCCC[NH+]2Cc2ccc(-c3nn[n-]n3)cc2)cn1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "C[C@@H](NC(=O)c1ccc2ccc(Br)cc2n1)c1ccccc1Cl", "CC(NC(=O)Cc1ccc(Cl)c(Cl)c1)c1ccccc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ccccc2s1", "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccc2Cl)CC1", "O=C(NCc1ccc(Cl)cc1)c1cnn2cc(Cl)cnc12", "CNC(=O)Oc1ccc(Cl)cc1Cl", "Cc1ccc(OC(=O)N2CCN(c3ccccc3Cl)CC2)nn1", "Cc1nccnc1C(=O)N1CCC(Nc2ccc(Cl)cc2)CC1", "CCCC(C)C(=O)Nc1nnc(Cc2cccc(Cl)c2)s1", "Clc1ccc(CNc2nccnc2-c2ccc(Cl)cc2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1cnccn1", "CC(=O)N1CCC(NC(=O)Cc2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)CN2CC[NH+](CC(C)C)CC2)nc1", "Cc1nc2ccc(C(=O)N3CCN(c4c(Cl)cccc4Cl)CC3)cc2s1", "Cc1ccc(C(=O)N2CCC(Cc3ccccc3Cl)CC2)nn1", "O=C(Nc1ncc(N2CCOCC2)cn1)c1cc(Cl)ccc1Cl", "O=C(N[C@H]1CCCN(c2cc(Cl)ccc2Cl)C1)c1cnccn1", "Cc1cc(NC(=O)N(C)c2c(Cl)cccc2Cl)nc(C)n1", "O=C(N[C@H]1CC(=O)N(C2CCCC2)C1)c1cc(Cl)ccc1Cl", "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2c(Cl)cccc2Cl)CC1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ccc(Cl)cc2)CC1", "Nc1ncncc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "Cc1ccc(CC2CC[NH+](Cc3ncc(Cl)cn3)CC2)cc1", "Cc1ccnc(NCc2cccc(-c3ccc(Cl)cc3)n2)n1", "CN1CC[NH+](C2CCN(C(=O)Nc3ncccc3Cl)CC2)CC1", "O=C(N[C@H]1CCCN(c2ncc(Cl)cn2)C1)c1ncccc1Cl", "O=C(NC1CCN(c2c(Cl)cccc2Cl)CC1)c1cccnn1", "Cc1ccc([NH+]2CCCC2)cc1NC(=O)c1cc(Cl)ccc1Cl", "CC[C@@H](C)C(=O)N[C@H]1CCC[NH+](Cc2ccc(Cl)cc2)C1", "Clc1ccc(N2CCC(NCc3ncc(Cl)cn3)CC2)cc1", "C[C@@H](Cc1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1Cl", "O=C(NCCc1ccc(Cl)c(Cl)c1)c1cc(F)cc(Cl)c1", "Cn1nc(C(=O)NCc2ccc(Cl)cc2)c2cccnc21", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1cnc(CNC(=O)N2CCCC3(CCCC3)C2)cn1", "O=C(Nc1ccc(N2CCSCC2)cc1)c1ccc(Cl)cc1Br", "Clc1ccc(N2CC[C@@H]([NH2+]Cc3ccc(Cl)cc3Cl)C2)cc1", "Cc1ccc(Nc2nc(Cc3ccc(Cl)cc3Cl)ns2)cc1", "Cc1ccc(C(=O)Nc2cccc(N3CCCC3=O)c2)nn1", "Cc1ccc(CNC(=O)c2cnn3ccc(C)nc23)cc1", "Cc1nc2ccccc2nc1CNC(=O)c1cc(Cl)ccc1O", "Cc1ccc(C(=O)NCc2nc3ccccc3s2)cc1Cl", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1cnc(Cl)s1", "O=C(NCc1c(F)ccc(Cl)c1F)c1ccc(Cl)cc1Cl", "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)nn1", "O=C(NCc1nc2c(s1)CCCCC2)c1ccc(Cl)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1nc2ccccc2s1", "Cc1cnc(CNC(=O)N2CCC3(CCCC3)CC2)cn1", "Clc1cccc(Cl)c1", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(F)cc1", "Cc1ccc(CNC(=O)c2cc3ccc(Cl)cc3s2)nc1", "O=C(Nc1ncnc2ncccc12)N[C@@H]1C[C@H]1C1CCOCC1", "CC[C@H](C)C(=O)N[C@H]1CCC[NH+](Cc2ccc(Cl)cc2)C1", "NCc1ccc(Cl)c(Cl)c1", "O=C(Nc1nccnc1N1CCCCC1)c1cc(Cl)ccc1Cl", "Cn1c(C(=O)NCc2nc3ccccc3s2)cc2ccccc21"], "t_gen": 34.518, "t_surrogate": 0.0, "t_oracle": 34.518, "t_ddpp": 4.332, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 900, "cumulative_ddpp_steps": 1800, "wall_sec": 1434.316, "elapsed_sec": 38.85}
{"epoch": 36, "f_star": 0.0879710465669632, "n_oracle_calls": 4588, "epoch_fa_scores": [-0.7223302125930786, -1.24616539478302, -0.812251627445221, -0.8031750917434692, -1.8368730545043945, -0.6284235715866089, -0.7788150906562805, -1.023305892944336, -0.9610111713409424, -0.3588053584098816, -1.2923994064331055, -0.690826952457428, -0.8178412914276123, -1.5631839036941528, -0.583398699760437, -1.013291835784912, -0.7718201279640198, -1.8130251169204712, -0.7388027906417847, -1.246488332748413, -0.6282702684402466, -0.6858677864074707, -0.8652216196060181, -0.7672557830810547, -1.0094599723815918, -0.6562787890434265, -0.8338145613670349, -0.5200270414352417, -0.6808962821960449, -0.6047576069831848, -0.8293340802192688, -0.7349551916122437, -1.2684510946273804, -1.0780085325241089, -0.7045432329177856, -0.7188156247138977, -1.1651524305343628, -0.4661206901073456, -1.5459210872650146, -0.9639664888381958, -0.9113567471504211, -0.7532869577407837, -0.7631514668464661, -1.094680666923523, -1.1154886484146118, -0.38635390996932983, -1.133903980255127, -0.6657493710517883, -1.0478609800338745, -1.3686842918395996, -0.5530397891998291, -0.46706488728523254, -0.6782199144363403, -0.7212710976600647, -0.38878220319747925, -0.7612521052360535, -0.6820595264434814, -1.1769729852676392, -0.7027685046195984, -0.28510797023773193, -0.766668438911438, -0.6749160289764404, -0.8758496642112732, -0.383916437625885, -0.9800483584403992, -0.4990822374820709, -0.9119287729263306, -1.5206378698349, -0.6705437302589417, -0.9839728474617004, -0.4352431893348694, -0.2786644399166107, -1.2462494373321533, -0.8600484132766724, -0.658708393573761, -1.179978609085083, -0.6152341365814209, -1.004743218421936, -0.5670104026794434, -0.8964110016822815, -1.0348261594772339, -0.8747711181640625, -1.040712833404541, -0.6196543574333191, -0.6576566100120544, -0.9019290804862976, -0.9442033171653748, -0.20116344094276428, -0.5844839811325073, -0.1339569240808487, -0.48861998319625854, -1.0217652320861816, -1.1328245401382446, -0.9012314081192017, -0.8176623582839966, -0.7425562739372253, -0.559221625328064, -0.9714981913566589, -0.9888789057731628, -1.4194482564926147, -0.47439125180244446, -0.618448793888092, -0.8614112138748169, -0.6741324067115784, -0.5009385943412781, -0.6130257248878479, -0.6413124799728394, -0.7838369607925415, -0.9513057470321655, -0.6358970403671265, -0.7701459527015686, -1.158090353012085, -0.8939564228057861, -1.0480841398239136, -0.846044659614563, -0.6581265926361084, -0.7594177722930908, -0.6209522485733032, -1.3399484157562256, -0.6673730611801147, -0.6941986680030823, -0.786155641078949, -1.1139309406280518, -1.0877439975738525], "epoch_fa_smiles": ["Cc1nnc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "O=C(N[C@H]1CCCC[C@H]1[C@@H]1CC12CCCC2)C1CCCC1", "Cc1ccnc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1", "Cn1cc(CNC2CCN(c3ccc(Cl)cc3Cl)CC2)cn1", "O=C1CN(C2CCCCC2)CCN1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1", "Cc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)o2)cc1", "CCc1ccc(NC(=O)C(=O)N2CC[NH+]3CCC[C@@H]3C2)cn1", "Cn1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Clc1ccc(CNc2nnc(-c3ccc(Br)cc3)s2)c(Cl)c1", "C[C@@H]1CCC[C@H](C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)C1", "O=C(Nc1nnc(-c2ccccc2)s1)c1nc2ccccc2s1", "[NH3+][C@@H]1CCc2nc(NC(=O)CSC3CCCCC3)sc2C1", "COc1ccc(S(=O)(=O)NCc2ccc(C)cc2)cc1", "Cc1ccc(CNC(=O)c2nc3ccc(Cl)cc3s2)nn1", "c1ccc(N2CC[NH+](Cc3cccnc3-c3nn[n-]n3)CC2)cc1", "Cc1cc(Cl)ccc1C(=O)NCc1nnc2ccccn12", "COc1ccc2c(c1)C[C@@H](C)O2", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1ccc2nc[nH]c2c1", "CC[C@@H]1CN(C(=O)NCc2nc(C)ns2)CCO1", "Cc1snc(-c2nc(NC(=O)c3cccnc3)ns2)c1C", "Cc1nnc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)s1", "[NH3+]C[C@H]1CCCN(C(=O)c2ccc(-c3ccc(Cl)cc3)cn2)C1", "Cc1ccc(NC(=O)N2CCC(c3ncccn3)CC2)c(Cl)c1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "Cc1cc(C(=O)N[C@H]2CCCC[C@H]2c2cccnc2)c(C)nn1", "O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cnc2ccccn12", "Cc1nnc(NC(=O)c2nnnn2-c2ccc(Cl)cc2)s1", "Nc1nc(-c2ccccc2)ccc1CNc1nc2ccccc2s1", "Cc1cc(-c2ccc(Cl)cc2)nc(NCc2nccn2C)n1", "O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2nn[n-]n2)cs1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1cccc(Cl)n1", "CCc1nnc(C(=O)NCC2CCCCCCCC2)s1", "CCC1CC1NCCN1CCC(c2nn[n-]n2)CC1", "Cc1ccn2ncc(C(=O)NCc3ccc(Cl)nc3)c2n1", "NC1CCCCC1NC(=O)N1CCC(c2ccc(Cl)cn2)CC1", "C[C@]1(Cn2cncn2)CCN(C(=O)c2ccc(Cl)cn2)C1", "O=C(Nc1ccc(Cl)nn1)[C@H]1CCCN(c2ncccc2Br)C1", "O=C(NSCc1cccnc1)c1ccc(Cl)cc1", "Clc1ccc(CNc2ncc(-c3ccc(Cl)cc3)cn2)cc1", "C[C@H]1CCC[NH+]([C@H]2CCCN(C(=O)Nc3ccccc3Cl)C2)C1", "Cc1ncc(NC(=O)N2CC[NH2+]C[C@H]2c2ccc(Cl)cc2)cn1", "Cn1cc(C(=O)NCc2ccc(Cl)cn2)c2cccnc21", "Clc1ccc(CCc2ccc(Cl)cc2Cl)cc1", "O=C(NCc1ccc(Cl)cn1)c1ccc2c(c1)OCCO2", "Cc1ccc(-c2nnc(C(=O)Nc3ccc(I)cc3Cl)s2)cc1", "Cc1nnc(NC(=O)c2ccc(Cl)cc2)s1", "[NH3+][C@H]1CCC[C@@H](C(=O)NCc2nc3ccc(Cl)cc3s2)C1", "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "C[C@@H]1CC[C@H](NC(=O)c2ccc(Cl)nc2)C1", "O=C(NCc1ccc(Cl)cc1Cl)c1nc2cnccc2s1", "Cc1nccc(C(=O)N[C@@H]2C[C@@H]2c2ccc(Cl)cc2Cl)n1", "Cc1nsc(-c2csc(C(=O)Nc3ccc(Cl)cc3)n2)n1", "Nc1ccc(C(=O)NC2CCN(c3ncccn3)CC2)c(Cl)c1", "O=C(Nc1nnc(-c2cc(Cl)cc(Cl)c2)s1)c1cnns1", "O=C(NCc1nc2ccccc2s1)c1cc(F)ccc1Cl", "O=C(NCCCc1nc2ccccc2s1)c1ccc(Cl)cc1Cl", "C[C@]1(NC(=O)c2nccs2)CCN(c2ccc(Cl)cc2)C1", "Cc1nsc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(Cl)cn2)CC1", "C[C@@H]1C[NH2+]CCN1c1ncc(NC(=O)c2cccc(Cl)c2)cn1", "O=C(Nc1n[nH]c2ccccc12)c1ccc(-c2nn[n-]n2)cn1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cnns2)CC1", "CC(C)(C)c1ncc(NC(=O)c2ccc(Cl)cc2Br)nn1", "O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2ccccc2)CC1", "Cc1nnc(CN2CCN(C(=O)c3ncc(Cl)s3)CC2)s1", "O=C(NCCc1ccc2c(c1)CCC2)c1cnc(Cl)cn1", "C[S+]([O-])CCNC(=O)NCc1ccc(Cl)cn1", "Cc1nc(C(=O)NCc2nc3ccccc3s2)ccc1N", "C[NH+]1CC[C@H]2CN(C(=O)NCc3cccc(Br)c3)C[C@@H]2C1", "Cc1cnc(C(=O)NCc2nc3c(s2)CCCC3)c(Cl)c1", "O=C(NCc1cc(Cl)ccc1[O-])c1c(Cl)cc(Cl)cc1Cl", "COc1ccccc1NC(=O)c1ccc2c(c1)C[C@@H](C)O2", "O=C(NCc1ccc(Cl)c(F)c1)c1cn2ccccc2n1", "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3s2)cn1", "C[C@H]1Cc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2O1", "CC(C)(C)N1CCC(C(=O)Nc2ccc(Br)cc2Cl)CC1", "O=C(NCCc1ccc2c(c1)OCO2)c1ccc(Cl)nn1", "Cc1nsc(-c2ccc(C(=O)Nc3nnc(C)s3)cc2)n1", "C[C@H]1CCCC[C@H]1C(=O)Nc1cccnc1N1CC[NH+](C)CC1", "O=C(N[C@@H]1CC12CCCC2)c1ccc(-c2nn[n-]n2)cc1", "C[C@@H]1CC[C@@H](NC(=O)c2cnnn2-c2ccc(Cl)cc2)C1", "CC1(C)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)nn2)CC1", "Cc1nc2ccc(CNC(=O)c3ccc(Cl)nn3)cc2s1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1Cl", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(Cl)n1", "O=C(c1nc2ccccc2s1)N1CCN(c2nc3c(s2)CCCC3)CC1", "Cn1nnc(C(=O)N[C@@H]2CCCC[C@H]2c2ccc(Cl)s2)n1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "COc1nccnc1[C@H]1CCN(C(=O)c2ccc(Cl)cc2Cl)C1", "CC1(C)CCC[C@H](CNC(=O)c2nc3ccccc3s2)C1", "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)nc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(N[C@@H]1CCN(c2nccs2)C1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1cnn2ccccc12", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1", "Clc1ccc(OCc2ccnc(N3CCOCC3)n2)cc1Cl", "CC[NH+]1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(O)cc1", "O=C(NCc1nc2c(s1)CCCC2)c1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nnnn2c1", "O=C(Cc1ccc(Cl)nc1)NCc1nc2ccccc2s1", "O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl", "Cc1cc(C(=O)NCc2nc3ccccc3s2)nc(Cl)n1", "Cc1cc(C(=O)NCc2nc3ccccc3s2)nc(C)n1", "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3[nH]2)nn1", "O=C(NCc1ccc(F)c(F)c1)c1nc2ccccc2s1", "Cc1nnc(-c2ccc(C(=O)Nc3ccc(Cl)cc3)o2)s1", "Cc1csc(C(=O)NC2CCN(c3nc(C)ns3)CC2)n1", "Cc1cc(Cl)ccc1C(=O)Nc1cnc(N2CCCCC2)nc1", "C[NH+]1CCN(c2ccc(C(=O)NC3CCCCCC3)cn2)CC1", "Cc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)nn1", "c1ccc(CNc2ccc(-c3nnc4ccccc4n3)cc2)cc1", "O=C(NCc1ccc(Cl)cn1)c1cc2cc(Cl)ccc2o1", "Nc1cccnc1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "Cc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)s1", "Cc1nc(NC(=O)c2cnns2)n(-c2ccc(Cl)cc2)n1", "O=C(NCc1cccnc1)c1scnc1C1CC1", "O=C(NCc1ccc(F)cc1Cl)c1cc2n(n1)CCCC2", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1nccnc1Cl", "Cc1ccc(CNC(=O)c2cc3ccc(Cl)cc3[nH]2)nn1", "O=C(Cc1ccncc1)NC1CCN(c2ccccc2Cl)CC1", "O=C(Cc1ccc(Cl)c(Cl)c1)NC[C@H](O)c1cccnc1"], "t_gen": 35.211, "t_surrogate": 0.0, "t_oracle": 35.211, "t_ddpp": 4.253, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 925, "cumulative_ddpp_steps": 1850, "wall_sec": 1473.782, "elapsed_sec": 39.465}
{"epoch": 37, "f_star": 0.0879710465669632, "n_oracle_calls": 4712, "epoch_fa_scores": [-1.2740943431854248, -1.082259178161621, -0.6472578048706055, -0.8134046196937561, -0.6893864274024963, -1.4249364137649536, -0.8616289496421814, -0.8753010034561157, -0.4048437476158142, -0.8175843358039856, -0.7856875061988831, -0.629464328289032, -0.3249198794364929, -1.0295811891555786, -1.2747873067855835, -0.804248034954071, -1.1120376586914062, -0.7020175457000732, -1.3715260028839111, -1.153725266456604, -1.3515986204147339, -1.6819868087768555, -0.6350212097167969, -1.0129294395446777, -0.8701310157775879, -1.1471809148788452, -0.7425562143325806, -0.6793363690376282, -0.7068294882774353, -1.0787667036056519, -1.119863510131836, -1.4113396406173706, -0.6022387742996216, -0.9660813212394714, -0.6462214589118958, -1.0494542121887207, -1.5371454954147339, -1.239781379699707, -1.0233148336410522, -0.6976726651191711, -0.7394843697547913, -0.5064772367477417, -0.9194767475128174, -0.8035053610801697, -1.0741521120071411, -0.8763341307640076, -0.760972797870636, -0.6472981572151184, -0.730653703212738, -0.900371253490448, -0.6427106857299805, -0.6409816741943359, -1.0270190238952637, -0.49798262119293213, -1.0363259315490723, -0.6874878406524658, -0.6905146241188049, -1.1187015771865845, -0.9641551375389099, -0.4612106382846832, -0.7084369659423828, -0.7374870181083679, -1.2038041353225708, -0.7454879879951477, -0.7966119647026062, -0.7611281275749207, -1.1210373640060425, -0.6845047473907471, -0.7098820209503174, -1.2977397441864014, -1.3246991634368896, -0.2388928234577179, -0.8047791123390198, -0.8080210089683533, -1.267582893371582, -0.7927714586257935, -0.7440080642700195, -1.3239108324050903, -0.78034907579422, -0.5839473605155945, -1.208559513092041, -1.4039684534072876, -0.8981518149375916, -0.9816146492958069, -0.7027570009231567, -0.9246616363525391, -0.4461711049079895, -0.9485474228858948, -0.6796126365661621, -0.9609519243240356, -1.0205460786819458, -0.6688234806060791, -0.8612496256828308, -1.2537846565246582, -0.5087630152702332, -0.7242278456687927, -0.9964266419410706, -0.7625114321708679, -0.5648284554481506, -0.7392164468765259, -0.8743390440940857, -0.5408716797828674, -0.980803906917572, -0.7159574031829834, -0.5051668882369995, -0.7064831256866455, -0.9548553824424744, -1.0905342102050781, -0.8282725214958191, -0.632602870464325, -0.5053325891494751, -0.6731559038162231, -1.5175033807754517, -0.7708554863929749, -1.1806172132492065, -0.8793947100639343, -0.4611961543560028, -0.46848514676094055, -0.5081110000610352, -0.6031559109687805, -0.5945751667022705, -0.7718708515167236, -0.5318082571029663, -0.6341997981071472], "epoch_fa_smiles": ["O=C1CCC(C(=O)Nc2ccc(-c3ccccn3)cc2)CC1", "O=C(NC1CC(F)(F)C1)N1CC[NH+](C2CCCCC2)CC1", "Cc1ccccc1-n1nnc(C(=O)Nc2ccc(Cl)cc2)c1C", "Cc1ccc(C(=O)NC2CC[NH+]([C@@H]3CCCC[C@H]3C)CC2)nn1", "Cc1ncc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "c1ccc([C@H]2CCC[C@@H]2C[NH2+]Cc2nncs2)cc1", "O=C(NCc1cncc2ccccc12)N1CCC[C@H]2CCC[C@H]21", "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1cccc(Cl)c1", "O=C(NCC1CCCCC1)c1nc2cc(Cl)c(Cl)cc2s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nncn2c1", "C[C@@H]1CCCN(C(=O)Nc2nnc(-c3cnn(C)c3)s2)C1", "Cc1nnnn1-c1ccc(C(=O)N2CCC[C@H]([NH+](C)C)C2)cc1", "Cc1nc(Cl)nc(NCc2ccc(-c3nn[n-]n3)cc2)c1F", "Cc1ccc(CNC2CCN(c3ccnc(C)n3)CC2)cc1", "O=C(Nc1nc2ccccc2s1)c1ccccn1", "O=C(Nc1ncc(Cl)cc1O)[C@H]1CCCC[NH+]1C1CCCCC1", "O=C(NCc1nnc2ccccn12)N1CCC2(CCC2)C1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(-c2nn[n-]n2)cs1", "O=C(N[C@@H]1CCC2(CCCCC2)C1)[C@H]1CC[NH+](C2CC2)C1", "C[NH+]1CCC(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "O=C(C[NH+]1CCC[C@@H](C(=O)[O-])C1)Nc1ccc(Cl)cc1", "CC(=O)N1CCc2ncccc2C1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1", "NC(=O)c1ccc(NC(=O)c2cnc3ccccc3n2)cc1", "Cc1ccc(C[NH2+][C@H]2CCC[C@@H](c3ccc(Br)cc3)C2)nn1", "c1cc(-c2noc(C3CCCCC3)n2)ccc1CN1CCCCC1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCC2", "O=C(Nc1ccnn1-c1ccc(Cl)c(Cl)c1)c1nn[n-]n1", "O=C(Nc1ccc(Cl)nc1Cl)N1CCN(c2ccccc2)CC1", "Cc1cc(C(=O)NCC2CC3(CCC3)C2)nc(C)n1", "O=C(NCc1nnc(C2CC2)s1)N1CCCCC1", "O=C(N[C@@H]1CC12CCC2)N1CCC[C@H](c2ccccc2)C1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)nn1", "CCc1ncc(Cl)nc1NC(=O)c1ccc2c(c1)CCC2", "O=C(N[C@H]1CC=CCC1)[C@H]1CCCN(c2ccc(Cl)cn2)C1", "O=C(Nc1ccc(Cl)cc1)N[C@H]1CCCS(=O)(=O)C1", "CN1CCN(c2ccc(C(=O)NC3CC[NH+](C)CC3)cc2)CC1", "C[NH+]1CC[C@@H](C(=O)Nc2ccnn2-c2ccc(Cl)cc2)C1", "O=C(c1ccc(Cl)cc1F)N1CCC(Nc2ncccn2)CC1", "Cn1cc(-c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)cn1", "O=C(NC1CCN(c2cnccn2)CC1)c1ncc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(n1)CC[NH2+]C2", "O=C(N[C@@H]1CCCN(c2cc(Cl)ccc2F)C1)c1cccnc1", "C[C@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)nc2)C1", "Cc1cc(NC(=O)c2ccc(C(=O)[O-])nc2)nc(C)n1", "Cc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)nn1", "Nn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C", "C[C@@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc(Cl)nn2)C1", "O=C(NC1CCCCC1)N1CCN(c2nccc(Cl)c2Cl)CC1", "O=C(N[C@H]1CC[NH+]2CCCC[C@@H]12)c1ccc(-c2nn[n-]n2)nc1", "CC1(C)CC[C@H](C(=O)Nc2ccc(-c3nn[n-]n3)cc2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1cc2nccnc2s1", "O=C(NCc1ccc2c(c1)CCCN2)c1ccc(Br)cc1", "Cc1nnc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)s1", "COc1ccc(CNc2cc(Cl)c(O)c(Cl)c2)cc1Cl", "O=C(Cc1ccncc1Br)N1CCC[C@@H](Cc2ccccc2)C1", "CC1CC[NH+]([C@@H]2CCCC[C@@H]2NC(=O)[C@@H]2CCCC[NH+]2C)CC1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1ccccc1Cl)N1CCN(c2ncccc2Cl)CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1", "CC(C)(C)CNC(=O)N1CCN(c2cccc(Cl)c2)CC1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1n[nH]c2c1CCC2", "Cc1nc(C(=O)Nc2ccc(CC(F)(F)F)cc2)n(C)n1", "O=C(N[C@@H]1CCC12CCCCC2)N1CCC[C@@H](n2cncn2)C1", "O=C(Nc1nccnc1F)N1CCC(c2ccc(Cl)cc2)CC1", "Cc1nc2ccccc2nc1NCc1ccc(-c2nc[n-]n2)cc1", "O=C(NCC1CC1C(O)=NC1CCCCC1)C1CCCCC1", "CC(C)(C)C[NH+]1CCC(NC(=O)c2ccc(N)cc2)CC1", "Cc1c(Cl)cc(Cl)cc1CNC(=O)c1cc(Cl)ccc1Cl", "CSc1ccc(C(=O)N2CCN(c3nccc(C)n3)CC2)cc1", "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cn1", "[NH3+][C@@H]1CCC[C@@H](C(=O)Nc2ccc(N3CCCCCC3)cc2)C1", "Cc1nc(C)c(CNC(=O)C(=O)N2CCC[C@@H](C)C2)s1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)nc1Cl", "Cc1noc(-c2ccc(NC(=O)CC3CCCC3)cc2)n1", "Cc1nnc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "O=C(NCc1nnc2cc(Cl)ccn12)c1ccc(Cl)nc1", "C[NH+]1CCCN(C(=O)NC2CCN(c3ccccn3)CC2)CC1", "O=C(NCC1CCCCC1)c1ccc(Br)cn1", "Clc1ccc(N2CCC([NH2+]Cc3ccc(Cl)cn3)CC2)cc1", "c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCC(N2CCOCC2)CC1", "Cc1nsc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "NC(=O)c1ccc(NC(=O)c2ncnc3ccccc23)cc1", "Cn1ncnc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "C[NH+]1CCC(NC(=O)N2CCC(c3ccc(Cl)cc3)CC2)CC1", "O=C(NC1CC[NH2+]CC1)[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "CC(C)(C[NH3+])NC(=O)c1ccc(-c2ccc(Br)cn2)cc1", "CC(C)CNC(=O)[C@H]1CCCN(C(=O)[C@@H](C)C(C)C)C1", "C[C@H]1CCC[C@H]([NH+]2CCC(NC(=O)c3cncc(Cl)n3)CC2)C1", "C[C@@H]1C[C@H](C)CN(C(=O)NCc2nc3ccccc3s2)C1", "CCCS(=O)(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1", "Cc1nc(C)c(C(=O)N[C@@H](C)Cc2cc(Cl)ccc2Cl)s1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccnnc1Cl", "Cc1ccc(N2CCN(C(=O)NC3CCCCCC3)CC2)nn1", "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)cn1", "CC(C)(C)[NH+]1CCC(C(=O)Nc2ncc(Cl)cc2Cl)CC1", "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "Cc1nn(C2CCCCC2)nc1C(=O)N[C@@H]1CC12CCC2", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cn1", "Cc1nccc(C(=O)NC2CC[NH+](C3CCCCCC3)CC2)n1", "Nc1nccnc1C(=O)NC1CCC(c2ccc(Cl)cc2)CC1", "CC(C)(C)[NH+]1CCN(C(=O)Nc2cc(Cl)nc(Cl)n2)CC1", "O=C(Nc1cccc(-c2ccc(Cl)cc2Cl)n1)N1CCCCC1", "O=C(NC1CC[NH+](C2CCCCCC2)CC1)c1ccc(Cl)nc1", "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ccccc2s1", "O=C(Nc1ccc(Cl)cc1)C1CCN(c2nccnc2Cl)CC1", "Cc1nsc(C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)[C@H]1CC[NH+]2CCC[C@@H]2C1", "Cc1ccc(C(=O)NC[C@H](O)Cc2cccc(Cl)c2)cc1", "O=C(NC1CN(c2ccc(Cl)cn2)C1)c1ccc(Cl)cn1", "Cc1cc(C(=O)NCC(F)(F)F)n(C)n1", "Cc1ccc(C(=O)N2CC[NH+](C(C)(C)C)CC2)c(Cl)c1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nsc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C([C@H]1CCC2(CCCCC2)C1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(Cl)cn1)c1cnc(N2CCCCC2)c(Cl)c1", "O=C1CSc2ccc(C(=O)N3CCC(C4CCCCC4)CC3)cc2N1", "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(NCc1nc2cc(Cl)ccc2s1)c1ccc(Cl)nc1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1cnccn1"], "t_gen": 36.332, "t_surrogate": 0.0, "t_oracle": 36.332, "t_ddpp": 4.16, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 950, "cumulative_ddpp_steps": 1900, "wall_sec": 1514.275, "elapsed_sec": 40.492}
{"epoch": 38, "f_star": 0.0879710465669632, "n_oracle_calls": 4836, "epoch_fa_scores": [-0.44780176877975464, -0.876649022102356, -0.5112322568893433, -0.9842648506164551, -0.8951646685600281, -0.4612007439136505, -0.8213406205177307, -0.7446709871292114, -0.5480652451515198, -1.597755789756775, -0.7410045266151428, -0.7134754657745361, -0.47167178988456726, -0.9827631115913391, -1.2246921062469482, -0.7831655740737915, -0.602234423160553, -0.6560629606246948, -1.0835763216018677, -0.9531627297401428, -0.6898414492607117, -0.9540554881095886, -0.43066269159317017, -0.9813904762268066, -0.6881870031356812, -0.848216712474823, -0.8259174823760986, -0.949117124080658, -0.720970094203949, -0.7304127812385559, -0.614952802658081, -0.8143962621688843, -0.7239013314247131, -0.6979139447212219, -0.6975281834602356, -0.71382075548172, -0.7005136013031006, -0.6967189311981201, -0.7478713989257812, -0.9331420660018921, -0.8498250246047974, -0.4630739986896515, -0.7536153197288513, -1.1006224155426025, -0.6775254607200623, -1.0085939168930054, -0.6184858679771423, -1.0521137714385986, -0.7829180359840393, -1.7991421222686768, -0.5994436740875244, -0.727676272392273, -0.5679394006729126, -0.6139646172523499, -1.035293459892273, -1.5090252161026, -0.8659690022468567, -0.722941517829895, -0.7257286906242371, -0.6541462540626526, -0.3535822331905365, -0.21249020099639893, -0.8701059222221375, -0.37783870100975037, -0.8196333646774292, -0.9796896576881409, -0.6658900380134583, -1.1670621633529663, -0.4489835798740387, -0.8686700463294983, -0.8744781017303467, -0.7835027575492859, -0.5177990794181824, -0.7128404378890991, -0.5916687250137329, -0.7266408205032349, -0.6379075050354004, -0.6908944249153137, -0.7546268105506897, -0.8909423351287842, -0.5166658163070679, -0.7505385875701904, -0.7779349684715271, -0.7221797704696655, -0.8575006723403931, -0.6816877126693726, -1.1032283306121826, -0.7247281670570374, -0.8139393925666809, -0.606141209602356, -0.9706233143806458, -0.7770351767539978, -0.6236279010772705, -0.5702491402626038, -0.7453101277351379, -0.813889741897583, -0.9170686602592468, -0.9948220252990723, -0.6853285431861877, -1.083252191543579, -0.5478898882865906, -1.0716838836669922, -0.9229304194450378, -0.747015118598938, -0.8428528308868408, -0.6669827103614807, -0.6121148467063904, -0.6829133629798889, -0.8306199908256531, -0.4110065996646881, -0.8413072228431702, -0.46536165475845337, -0.5079352855682373, -0.7845315337181091, -1.1227543354034424, -0.707910418510437, -0.3607601821422577, -0.18248748779296875, -1.154520034790039, -0.17346586287021637, -1.1803078651428223, -0.6316064596176147, -1.0704331398010254, -1.218005657196045], "epoch_fa_smiles": ["O=C([O-])c1nnc(Cc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "O=C(Nc1ncc(Cl)s1)c1nnn(-c2cccc(Cl)c2)n1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "CC1CC(C)CC(CNC(=O)c2nc3ccccc3s2)C1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2nccs2)ns1", "O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1F", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ncc(Cl)s1", "Clc1ccccc1-c1nn[n-]n1", "O=C(Nc1ccc(Cl)cn1)N1CCN(c2ncccc2Cl)CC1", "Clc1ccc(NCc2ncc(-c3ccc(Cl)cc3)nn2)cc1", "Cc1nsc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nc(N2CC[C@@H](NC(=O)c3ccc(Cl)cc3)C2)no1", "CC[C@@H](C)C(=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1nccnc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nnc(N2CCC(NC(=O)c3cc(Cl)[nH]n3)CC2)s1", "O=C(CNC(=O)C1CCOCC1)c1ccc(Cl)c(Cl)c1", "O=C(CCC1CC[NH+](Cc2ccc(Cl)cc2)CC1)c1nn[n-]n1", "Cc1nnc(NC(=O)c2ccnn2-c2cccc(Cl)c2)s1", "CC1(C)CC[C@@H]1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(Cl)cc1Cl)c1nnn(-c2ccccc2Cl)n1", "C[C@H]1CC[C@@H](NC(=O)N2CCC[C@H]2c2ccc(Cl)nc2)C1", "C[C@@H]1CCCCN1c1ccc(NC(=O)c2ccc(Cl)nn2)cc1", "Cc1cccc(C(=O)NC2CCN(c3ccc(Cl)nn3)CC2)c1", "O=C(N[C@H]1CCCN(c2ccccc2Cl)C1)c1ccc(Cl)cc1", "Cc1nc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)cs1", "Cn1cc(C(=O)Nc2snnc2-c2ccc(Cl)cc2)cn1", "Clc1ccc(N2CCC(CNc3ncccn3)CC2)cc1Cl", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1ccccc1", "Cc1cccc(C(=O)N[C@H]2CCCN2c2nnc(C)s2)n1", "C[C@H]1CCCN(c2nccnc2NC(=O)c2ccncc2Cl)C1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2[nH]ncc2c1", "CC1(C)CC[C@H](NC(=O)c2ccc(-c3nn[n-]n3)nc2)C1", "Cc1nnc(CNc2ccc(Cl)cc2Cl)s1", "Nc1nc2ccccc2nc1SCc1cccc(-c2nn[n-]n2)c1", "O=C(Nc1ccc(N2CCCC2)cc1)c1cnc2nnnn2c1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cn1", "Cc1nnc2n1C[C@@H](CNC(=O)c1cccc(Cl)c1)CC2", "O=C(NC1CCN(c2ccccc2)CC1)c1noc2c1CCC2", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl", "C[C@H]1CCC[NH+](C2CC(NC(=O)c3ccc(F)cc3)C2)C1", "C[C@@H]1CCCCN1c1cncc(C(=O)Nc2ccc(Cl)cc2)n1", "CC(=O)NCc1cccc(Cl)c1", "Cc1nsc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)n1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nn1", "Cc1nnc(NC(=O)N2CCC[C@H](c3nnc(C)s3)C2)s1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)N1CCSCC1", "Cn1cc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cn1", "N=C(O)C(N=C(O)CNCc1ccccc1)c1ccccn1", "O=C(Nc1ccc(Cl)cc1)N1CCC[C@H]1C(O)=Nc1cccc(Cl)c1", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1", "Cc1cc(-c2nn[n-]n2)nc(NCc2ccc(Cl)cc2Cl)n1", "Clc1cc(I)c(NCc2ccc(-c3nn[n-]n3)nc2)cc1Cl", "c1cc2c(cc1CNc1ccc(-c3nn[n-]n3)cn1)CCN2", "Clc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(CN2CCC(Nc3ncc(Cl)cn3)CC2)cc1", "c1ccc2nc(NCc3ccc(N4CCSCC4)cc3)ccc2c1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cccn2ncnc12", "c1ccc(-c2noc(C3CCN(Cc4ccncc4)CC3)n2)cc1", "Cn1nnnc1N1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "CC[NH+]1CCC(N2CCN(C(=O)c3cccc(Cl)c3)CC2)CC1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)on1", "O=C(Nc1ccc(-c2ccccc2)nn1)c1ccc(Cl)cc1Cl", "Cc1c(C(=O)Nc2ccc(Cl)cc2)nnn1-c1ccccc1Cl", "O=C(Nc1ncccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ncccn1)[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Cc1nnc(CN2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "O=C(N[C@@H]1CCCC[C@H]1n1nnc2ccccc21)c1nncs1", "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)cc1", "O=C(Nc1ncnc(Cl)c1Cl)[C@H]1CCCN(c2ccccn2)C1", "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)cn1", "Cc1ccc(-c2nnc(NC(=O)c3cccc(Cl)c3)s2)s1", "Cc1cccnc1N1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "O=C(Nc1ccc2ncsc2c1)c1cn(C2CCCCC2)nn1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2cnccc2s1", "C[C@@H]1CCCN1C(=O)N[C@H]1CCC[NH+](C2CC(C)(C)C2)C1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nncs2)cc1", "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cn1", "Cc1nnc(C(=O)Nc2ncnn2-c2ccc(Cl)cc2)s1", "O=C(c1ccc(Cl)nc1)N1CCN(C(=O)c2cccs2)CC1", "O=C(Nc1nc2ccccc2s1)c1cnn(C2CCCCC2)n1", "O=C(Nc1cc(Cl)ccc1Cl)[C@H]1CCCN(c2ncccn2)C1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nn1", "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccn2)CC1", "O=C(NCc1ccc2c(c1)CCCN2)c1ccc(Cl)nc1", "Cc1cc(NC(=O)c2cnn(C)c2)n(C(C)(C)C)n1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(CN2CCC(Nc3ccc(Cl)cc3)CC2)cc1", "Cc1cc(C(=O)N[C@H](C)Cc2ccc(Cl)cc2Cl)n(C)n1", "C[C@@H]1CCC[C@@H]([NH+]2CC[C@@H](NC(=O)c3cnn(C)c3)C2)C1", "NC(=O)CC[NH+]1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "Cc1cc(NC(=O)c2nn[n-]n2)n(-c2ccc(Cl)cc2)n1", "Cc1ccnc(NCc2ccc(-c3ccc(Cl)cc3)nc2)n1", "Cc1nnc([C@@H]2CCC[C@H]2NC(=O)c2ccc(Cl)nc2)s1", "Cc1nccc(N2CCN(C(=O)Nc3ncccc3Cl)CC2)n1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "O=C(C1CCC1)N1CCN(c2nc(-c3ccccc3)ns2)CC1", "O=C(NCc1nc2c(s1)CCCC2)c1ccc(Cl)cc1Cl", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2F)CC1", "Cc1ncncc1C(=O)Nc1cnn(-c2ccc(Cl)cc2Cl)c1", "O=C(Nc1cccc(Cl)n1)C1CCN(c2nccnc2Cl)CC1", "O=C(N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1)c1ccc(F)nc1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)nn1", "O=C(N[C@@H]1CCCN(c2cccc(Cl)n2)C1)c1ccccc1Cl", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1cc(Cl)c(-c2ccc(NCc3nn[n-]n3)nc2)c(Cl)c1", "c1cc(-c2nn[n-]n2)ncc1C[NH2+]C1CC2(CCOCC2)C1", "Clc1cc(Cl)c(Cl)c(CNc2nnc(C3CCCCC3)s2)c1", "O=C(NCc1ccc(Cl)cc1)C(=O)c1ccc(Cl)cc1", "Cc1nnc(NCc2ccc(Cl)cc2)n1-c1ccccc1Cl", "Clc1ccc(C[NH+]2CCN(Cc3cccc(Cl)n3)CC2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cn1"], "t_gen": 35.702, "t_surrogate": 0.0, "t_oracle": 35.702, "t_ddpp": 4.168, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 975, "cumulative_ddpp_steps": 1950, "wall_sec": 1554.146, "elapsed_sec": 39.87}
{"epoch": 39, "f_star": 0.0879710465669632, "n_oracle_calls": 4960, "epoch_fa_scores": [-0.8612606525421143, -0.8995974659919739, -0.9590302109718323, -0.6464819312095642, -1.1330270767211914, -1.089480996131897, -0.8790798187255859, -0.9226182699203491, -1.2018696069717407, -0.7514560222625732, -0.9656991362571716, -0.6640622615814209, -0.9987868070602417, -1.106384515762329, -0.9380698204040527, -0.882377028465271, -1.0442454814910889, -1.3782203197479248, -0.4653925597667694, -0.682206392288208, -1.1199262142181396, -0.792201578617096, -0.5947390198707581, -1.0489108562469482, -0.4331943094730377, -5.0, -0.7826251983642578, -1.0126550197601318, -0.892432451248169, -0.7450856566429138, -0.9453081488609314, -0.6590539216995239, -0.938946008682251, -0.8380253911018372, -1.2417712211608887, -0.9856263995170593, -0.765684962272644, -0.8615344762802124, -0.7503392696380615, -0.8851830363273621, -0.612880289554596, -1.209544062614441, -1.3417243957519531, -0.2641231119632721, -1.1566493511199951, -0.8302169442176819, -0.7903255224227905, -1.0044578313827515, -1.0081316232681274, -0.7388681769371033, -0.9196545481681824, -0.6837992668151855, -0.7583600282669067, -0.8820778727531433, -0.5135604739189148, -0.2840396463871002, -0.35401105880737305, -1.5078866481781006, -0.905629575252533, -1.2903265953063965, -0.7245651483535767, -0.6058672070503235, -0.7297192215919495, -0.786192774772644, -0.8126517534255981, -0.8510810732841492, -1.027504563331604, -0.13397778570652008, -0.8032788038253784, -1.150672197341919, -1.4119998216629028, -1.6436526775360107, -0.5691991448402405, -0.7482892274856567, -0.7526425123214722, -0.9893175959587097, -0.9489156007766724, -0.9334900379180908, -0.9345571398735046, -0.4317476749420166, -1.0282971858978271, -0.8669159412384033, -0.7915326952934265, -0.8924738764762878, -1.6501668691635132, -0.614495575428009, -0.9115458726882935, -1.1633268594741821, -0.9644306302070618, -0.8733211159706116, -0.908763587474823, -0.6547755599021912, -0.8328683376312256, -1.4516873359680176, -0.737699568271637, -0.7983635067939758, -0.3701476454734802, -0.7575234174728394, -0.8496034145355225, -0.7689039707183838, -0.7964145541191101, -0.13397632539272308, -1.042523741722107, -0.13044686615467072, -0.7330703139305115, -0.8712181448936462, -0.5962179899215698, -0.8182917833328247, -0.13418009877204895, -0.8440431356430054, -0.9549068808555603, -0.267488956451416, -0.8316817879676819, -0.9773219227790833, -0.9030188322067261, -1.0286214351654053, -1.4045419692993164, -1.2670657634735107, -0.7958326935768127, -0.9218885898590088, -1.1411277055740356, -0.19852599501609802, -1.0511143207550049, -0.8864793181419373], "epoch_fa_smiles": ["CC(=O)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)nc2)nn1", "O=C([O-])c1cccnc1NC(=O)N1CCCc2ccccc21", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ccncn2)C1", "CC(C)(C)CCNC(=O)N[C@H]1COc2ccc(Br)cc2C1", "Cc1cc(NC(=O)N[C@@H]2C[C@H]2C2CCOCC2)ccc1Cl", "Cc1ccc(C(=O)N[C@H]2CC[NH2+]C[C@H]2c2ccccc2)c(C)n1", "Cc1cc(C(=O)Nc2cn(C)nc2C2CCCCC2)[nH]n1", "COc1ccc(CC(=O)N2CCN(c3cnccn3)CC2)cc1", "O=C(N[C@@H]1CCC(=O)N1C1CC1)c1nnc2n1CCC2", "Cc1ccc(NC(=O)N2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "O=C(Nc1nccnc1Cl)C1CCN(c2ccc(F)cc2)CC1", "CCn1nc(C)c(NC(=O)CCc2ccc(O)cc2)c1C", "c1cc(-c2nnc(C3CCCN(CC4CCCCC4)C3)o2)ccn1", "Cc1ccc(C[C@@H]2CCCCN2C(=O)c2ccccn2)c(Cl)c1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(NC1CCC(F)(F)C1)c1ccc(-c2cn[n-]n2)cc1", "Cc1ccnc(NC(=O)NCC2CCCCS2)n1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)s1", "Cc1nc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)no1", "O=C(Nc1nc(-c2ccccc2)ns1)c1cc2ccccc2s1", "CC(C)C(=O)N1CCN(C(=O)c2ccc3c(c2)C[C@H](C)S3)CC1", "O=C(CCc1cccs1)N1CCN(C(=O)c2nncs2)CC1", "O=C(Nc1nncs1)c1nnn(-c2ccc(Cl)c(Cl)c2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)[C@@H]1C[C@H]2CC[C@H]1C2", "Cc1nsc(C2CCN(C(=O)Nc3cnn(C)c3)CC2)n1", "C[C@H]1COCC[NH+]1CCCNC(=O)c1ccc(Cl)c(Cl)c1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "O=C(c1ccc(Cl)nc1)N1CCN(CCC2CCCCC2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCC[NH+](C2CC[NH2+]CC2)C1", "CC(C)[C@@H]1CCCN(C(=O)N2CCN(c3ccccn3)CC2)C1", "O=C(NCc1ccc2c(n1)CCCC2)c1cncc(Cl)c1", "c1csc(N2CCC([NH2+]Cc3nn[n-]n3)CC2)n1", "CC(=O)N1CCC(NC(=O)c2ccc(F)c(F)c2)CC1", "O=C(c1ccnn1C1CCCC1)N1CCC[C@H](c2nncs2)C1", "COc1ncc(C(=O)N2CC[NH+](C3CCCCC3)[C@@H](C)C2)cn1", "O=C(c1ncc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "Clc1ccc(C[C@@H]2CCCCN2Cc2ccccn2)cc1Cl", "Cc1nnc([C@H]2CCCC[C@@H]2NC(=O)c2cn(C)nn2)s1", "Cc1ccc(C(=O)N[C@@H]2CCCC[NH+]2CCC(C)C)cn1", "CC(O)CC[NH+]1CCC(NC(=O)c2cncc(Cl)c2)CC1", "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1Cl", "O=C(NCc1nncs1)c1ccc(C2CC2)nc1", "Cn1c(SCC(=O)NC2CCCC2)nc2ccc(Cl)cc21", "Cc1cc(C(=O)N[C@@H]2C[NH+](C3CCCC3)C2(C)C)n(C)n1", "Cc1nn(C2CCCC2)cc1C(=O)NC1CC2(CCC2)C1", "CC(c1ccccc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "COc1ccc(F)cc1C(=O)N1CCC[C@@H](c2ccccn2)C1", "O=C(c1nc(Cl)ncc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(Nc1ccc(F)cc1Cl)N1CCCC[C@H]1C1CCCCC1", "CN(C(=O)[C@H]1CCC[NH2+]C1)C1CCN(c2ccc(Cl)cc2)CC1", "CN(C(=O)c1nnnn1-c1ccc(Cl)cc1)[C@H]1CCCC[C@H]1[NH3+]", "C[C@H](NC(=O)N1CCc2ccccc2C1)c1nc(Cl)ncc1Cl", "CC(C)c1nnc([C@H]2CCCN(C(=O)c3ncccc3F)C2)s1", "O=C(C[C@H]1CCS(=O)(=O)C1)NCc1ccc(Br)cc1", "CN(C(=O)c1cncc(Cl)c1)C1CCN(c2ccccn2)CC1", "O=C(Nc1ccc(N2CCCCC2)cc1)N1CCN=C(O)C1", "Cc1cnc(N2CCC[C@H](C(=O)NC3CCCCC3)C2)c(C)n1", "Cc1nncc(Cl)c1NC(=O)[C@H]1CCC[NH+](C2CCCCC2)C1", "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2cnccn2)CC1", "Cc1cc(Cl)cnc1C(=O)N1CCN(Cc2ccccn2)CC1", "O=C(NC1CCCCC1)[C@H]1CCCN1c1nc2cccnc2s1", "O=C(NC1CCN(c2nc3ccccc3s2)CC1)C1CCCC1", "Clc1ccc(CN2CCN(Cc3ccccn3)CC2)cc1Cl", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2cccnc2)CC1", "CC(C)CN1CCN(C(=O)c2cnn(-c3ccccc3)c2)CC1", "O=C(CNc1ccc(Cl)nn1)NCC1CC1", "c1cc(CNC2CCCC2)cc(OC2CCCC2)c1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)C1CCCCC1", "O=C(C1CCCCC1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "C[C@H]1CCCN(C(=O)Nc2ccc(N3CCCCC3)nn2)[C@H]1C", "Cc1ccc(N2CCC[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)C2)cn1", "O=C(c1cc(Cl)ccc1Cl)N1CCC(Oc2ccccn2)CC1", "O=C([O-])[C@@H]1CCCCN1C(=O)c1nnn(-c2ccccc2)n1", "Cc1cc(N2CCCC2)ccc1NC(=O)c1ccc(N)cc1C", "Cc1nn(C)c(C)c1C(=O)Nc1nnc(C2CCCC2)s1", "C[C@H]1CC[C@@H](C(=O)Nc2cnn(C)c2C2CCCCC2)C1", "O=C(NC1CCCC1)C1CCN(c2nccc3ncnn23)CC1", "NC(=O)[C@H]1CCCN(C(=O)Nc2ccc(Cl)c(Cl)c2)C1", "CC(=O)NC1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "CCNC(=O)c1cnc(Cl)nc1", "Cc1nc(NCc2ccc(Cl)cc2)nc(N2CCSCC2)n1", "Cc1ccc(CCC(=O)NCc2cnc(Cl)nc2C)cc1", "COc1cc(C)c(Cl)cc1NC(=O)CCC1CC[NH2+]CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccn2)CC1", "O=C(O)N1CCN(Cc2ccc(N3CCNCC3)cc2Cl)CC1", "O=C(c1ccnnc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "COc1nccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1", "CCc1ccc(NC(=O)N2CCCC[C@H]2CCO)cn1", "O=C(N[C@H]1CCC[NH+](C2CCCCC2)C1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(F)cc1Cl)N1CCC[NH+](C2CCCC2)CC1", "O=C(NC1CCCCC1)C1CCN(c2ncc(Cl)nc2Cl)CC1", "O=C(Nc1ccc(F)cc1Cl)N1CCC[C@H]([NH+]2CCCCC2)C1", "Cc1ccc(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)c(C)n1", "O=C(NC1CCOCC1)[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "Cc1csc(NC(=O)c2cn(-c3cccc(Cl)c3)nn2)n1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(c1cccc(Cl)c1)N1CCN(C(=O)[C@H]2CC[NH2+]C2)CC1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(Nc1ccccn1)N1CCN(c2ncnc(Cl)c2Cl)CC1", "Cc1ccc(NC(=O)[C@@H]2CCCCN2c2ccccn2)c(C)n1", "Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nc(C)n1", "CC(=O)N1CCC[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)C1", "C[C@@H]1CCN(C(=O)C[NH2+]Cc2ccc(Cl)c(Cl)c2)C1", "O=C(c1ccc(Cl)c(F)c1)N1CCC[C@@H](c2ccc(Cl)c(Cl)c2)C1", "Cc1cnnc(C)c1C(=O)N1CC[NH+](Cc2ccncc2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "[NH3+]Cc1ccc(C(=O)N2CCCC[C@H]2c2ccc(Cl)cc2)nc1", "CN(C(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1)C(C)(C)C", "CC(C)(C)C(=O)Nc1ccc(C(=O)N2CCCC2)cc1", "CC(C)(C)C(O)CNC(=O)c1ccc(N2CCCC2)nc1", "CC(C)C(=O)N1CCC(N(C)C(=O)[C@H]2CCCC[C@H]2C)CC1", "Cc1ccc(C(=O)N2CCN([C@@H](C)c3ccccc3)CC2)nn1", "Cn1ccc(C(=O)NC2(c3cccc(Cl)c3)CCCC2)n1", "O=C(c1cc2c(nc1[O-])CCCC2)N1CCN(c2cccc(Cl)c2)CC1", "c1ccc(CN2CCN(c3nnc(-c4ccccc4)s3)CC2)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1"], "t_gen": 39.615, "t_surrogate": 0.0, "t_oracle": 39.615, "t_ddpp": 4.262, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1000, "cumulative_ddpp_steps": 2000, "wall_sec": 1598.024, "elapsed_sec": 43.878}
{"epoch": 40, "f_star": 0.14054182171821594, "n_oracle_calls": 5084, "epoch_fa_scores": [-1.1385189294815063, -0.8448721170425415, -1.1243592500686646, -1.0253705978393555, -0.8913092613220215, -1.1308929920196533, -0.7722048163414001, -0.5657708048820496, -0.7938739061355591, -0.7831939458847046, -1.0331217050552368, -0.596799910068512, -0.7331950664520264, -0.7859903573989868, -0.7730016708374023, -0.6874825954437256, -0.6860442161560059, -1.114297866821289, -0.8622937798500061, -1.0292595624923706, -0.9788693785667419, -0.5986327528953552, -0.7530242800712585, -0.9234114289283752, -0.8798067569732666, -1.3964663743972778, -0.681288480758667, -0.5227997303009033, -1.5980829000473022, -0.37828028202056885, -1.0062096118927002, -0.9178742170333862, -0.7388143539428711, -0.6353432536125183, -0.9087458252906799, -0.8413992524147034, -0.6954101324081421, -1.0133240222930908, -0.9033642411231995, -1.1496076583862305, -0.6059659719467163, -0.8778272867202759, -0.7853005528450012, -0.9605423212051392, -0.8325244784355164, -1.3860626220703125, -0.6051974892616272, -0.8382598161697388, -0.6945493817329407, -0.8636980652809143, -1.8714865446090698, -0.8274141550064087, -0.6328374743461609, -0.8136987090110779, -0.7684865593910217, -0.7434262633323669, -1.2590172290802002, -1.1871708631515503, -1.092568278312683, -0.8402991890907288, -0.8047187328338623, -0.9282916188240051, -0.6874850392341614, -0.7208210825920105, -0.6383332014083862, -0.7266474366188049, -0.7156581282615662, -0.3893560469150543, -1.4482403993606567, -1.0771270990371704, -0.8760753273963928, -1.1118360757827759, -1.1367337703704834, -0.965115487575531, -1.1744821071624756, -0.8173429369926453, -0.5909528732299805, -0.7288301587104797, -0.6138426065444946, -1.0503387451171875, -0.9344497919082642, -0.6136215925216675, -0.9014192819595337, -0.7210489511489868, -1.2404718399047852, -1.1748924255371094, -0.5020748376846313, -0.4578816294670105, -1.1234867572784424, -0.6783592104911804, -1.1397207975387573, -0.6562182307243347, -0.8325966000556946, -1.9075440168380737, -0.431723415851593, -1.191179633140564, -0.8579441905021667, -0.7330671548843384, -0.8874016404151917, -1.2891021966934204, -0.6011101007461548, -1.10219407081604, -0.5045151710510254, -0.8654617071151733, -0.8956440687179565, -0.9420359134674072, -0.33086463809013367, -0.8403275609016418, -0.7758534550666809, -0.6996610760688782, -0.9835761785507202, -1.1819617748260498, -1.006300687789917, -1.2365493774414062, -0.8810524940490723, -0.842660129070282, -0.9278766512870789, -1.2372021675109863, -0.7281728982925415, -0.8427566885948181, 0.14054182171821594, -0.596531093120575, -0.7170087099075317, -0.643936276435852], "epoch_fa_smiles": ["CCc1ccc(C(=O)NCc2nnc(C)s2)cc1", "Cn1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2n1", "Cc1cc(C)nc(CN2CC[NH+](Cc3ccccc3)CC2)n1", "c1ccc(-c2nnc(C[NH+]3CCN(c4ccccn4)CC3)s2)cc1", "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccn2)CC1", "O=C(Cc1ccccc1)N[C@@H]1CCCN(c2ncncc2Cl)C1", "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3s2)cc1", "Cc1nc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cs1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cc2ccccc2s1", "Cc1ncc(C(=O)N[C@H]2CCC[C@@H](c3ccccc3)C2)c(C)n1", "Cc1ccc(C(=O)N[C@H]2CCC[C@H](c3ccccc3)C2)c(C)n1", "O=C(Nc1nc(Cl)ncc1Cl)c1ccc(N2CCOCC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ccccc2s1", "COc1ccc(C(=O)N2CCN(c3nccc(Cl)n3)CC2)cc1", "Cc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)c(Cl)c1", "Cc1nnc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)s1", "O=C(Nc1ccccn1)[C@@H]1CCCN(c2ncc(Cl)cc2Cl)C1", "Cc1cc(NC(=O)c2cnn(C)c2)n(-c2ccccc2)n1", "Cc1ccnc(NC[C@@H]2CCCN(c3ccc(Cl)cc3)C2)n1", "Nc1ccnc(NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)n1", "Cc1ccnc(N[C@@H]2CCC[NH+](Cc3ccc(Cl)cc3)C2)n1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1nccnc1Cl", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Clc1ccc(CNc2nccc(-c3ccc(Cl)cc3)n2)cc1", "O=C(Nc1nnc2ccccn12)[C@H]1CCCN1c1ccccn1", "O=C(NCc1ccccn1)Nc1cncc(Cl)n1", "C[C@@H]1C[C@@H](NC(=O)[C@@H]2CCCC[NH+]2C)CN1c1ccc(Cl)cn1", "Cn1nnc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "O=C(NCc1ccc(Cl)cc1)Nc1cccnc1", "Clc1ccc(-c2nnc(CNc3cc(Cl)ccc3Cl)s2)cc1", "COc1nc(C)cnc1NC(=O)CCc1ccc(Br)cc1", "C[NH+]1CCN(c2ccnc(NCc3ccc(Cl)cc3)n2)CC1", "Cn1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cn1", "Cc1nsc(C(=O)Nc2ccc(-c3n[nH]c(C)n3)cc2)n1", "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2[nH]ncc2c1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "CC1(C)CN(C(=O)c2ccc(N3CCSCC3)cc2)CC(C)(C)O1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(F)nc1", "Clc1ccc(N2CCC(NCc3ccc(Cl)cn3)CC2)cc1", "Cc1ncc(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c(C)n1", "O=C([O-])c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "CC(N)c1ncc(C(=O)NCc2ccccc2)s1", "Nn1c(Cc2ccc(Cl)cc2)nnc1Sc1ccc(Cl)cc1", "O=C(Nc1nc2ccccc2s1)c1nnn(-c2ccccc2)n1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1ccccn1", "Cc1ccn2c(C(=O)NCc3ccc(Cl)cc3)nnc2c1", "Clc1cccc(Cl)c1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ncccn1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cn1", "Cc1csc(C(=O)Nc2nnn(-c3ccc(Cl)cc3)n2)n1", "Cc1cc(NC(=O)c2nn[n-]n2)n(-c2ccc(Cl)cc2)n1", "C[NH+]1CCC[C@H](NC(=O)Nc2ccc3c(c2)CCCC3)C1", "c1ccc(N2CC[NH+](Cc3nc(-c4cccnc4)no3)CC2)cc1", "CC(=O)c1ccc(CC(=O)Nc2ccc(Cl)nn2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2nc[nH]c2c1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1ccccn1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccc2)CC1", "Cc1nnc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)s1", "O=C(Nc1ncncc1F)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ncccc2s1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Nc1nccnc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCCc2ccc(Cl)cc21", "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "Cc1ccc(-c2nnc(-c3ccc(OC(C)C)cc3)o2)nc1", "Cc1cc(NC(=O)c2ccc(C(=O)[O-])cc2)nc(Cl)n1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "c1ccc(C[C@H]2CCCN2c2nccc(N3CCOCC3)n2)cc1", "Fc1ccc(NCc2ccc(Cl)cc2)c(C(F)(F)F)c1", "c1ccc(-c2nnc(N3CCN(Cc4ccccn4)CC3)o2)cc1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1ccccn1", "C[NH+]1CCC(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)CC1", "Clc1ccc(CNc2ncc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(Nc1cc(Cl)ccc1Cl)C1CCN(c2ncccn2)CC1", "Cc1ccc(C(=O)N[C@H]2CCO[C@@H](c3ccccc3)C2)c(C)n1", "Cc1nc(-c2ccc(NC(=O)c3csc(C)n3)cc2)no1", "O=C(Nc1nc2ncccc2s1)c1ccc(-c2nn[n-]n2)cc1", "CC(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nncs2)cc1", "C[C@@H]1CN(c2ccc(CNc3ncccn3)cc2)C[C@@H](C)O1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(F)cn1", "Cc1cc(CNc2ncc(Cl)cc2Cl)n(-c2ccccn2)n1", "Clc1cc(Cl)c(SCc2nc(-c3ccccc3)no2)cc1Cl", "CC(C)N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1", "O=C(Nc1ccc2n[nH]nc2c1)c1nnc(-c2ccccc2)s1", "O=C(N[C@@H]1CN(c2ccccn2)CC[S+]1[O-])C1CCCCC1", "O=C(Nc1ccc(Cl)nc1Cl)[C@H]1CCC[C@@H](c2ccccc2)C1", "O=C(c1ccc(C(F)F)cc1)N1CCN(c2ncccn2)CC1", "CC(=O)Nc1ccc(C)cc1", "Fc1ccc2c(c1)C[C@@H](C[NH2+]Cc1ncc(Cl)cc1Cl)CC2", "Cc1ccc(Nc2nccnc2Nc2ccc(F)cc2)cc1", "Cc1ccc(C(=O)N[C@@H]2CC[NH2+]C[C@H]2c2ccccc2)c(C)n1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1cnccn1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1csc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)n1", "C[C@@](O)(CNC(=O)c1ccc(Cl)cn1)c1ccc(Cl)cc1", "O=C(Nc1ccccn1)N1CCN(c2ncc(Cl)nc2Cl)CC1", "O=C(c1ccccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ccc2[nH]ncc2c1)c1nnn(-c2ccccc2)n1", "Cc1cc(Cl)ccc1NC(=O)N1CCC[C@@H](c2ccccc2)C1", "CC(C)c1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Nc1ncc(Cl)c(NC(=O)c2ccc(C(=O)[O-])cc2)n1", "O=C(Nc1nc2cccnc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "CCc1ccc(C(=O)NCc2nc(C)ns2)cc1", "O=C(Nc1ccc(Cl)cc1)N1CCCN(c2ccncn2)CC1", "Cc1ncc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cn1", "Cc1nnc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "O=C(Nc1nc(-c2ccccc2)ns1)C1Cc2ccccc2C1", "Cc1cccc(NC(=O)C2CCN(c3ccccn3)CC2)c1C", "c1ccc(-c2nnc(CNCC3CCCC3)s2)nc1", "Cc1ccnc(NCc2ccc(-c3ccc(Cl)cc3)nn2)n1", "Cc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)s1", "Cn1ncnc1CNc1nc(-c2cc(Cl)cc(Cl)c2Cl)ns1", "CC(C)[NH+]1CCN(Cc2nc(-c3ccc(Cl)cc3)ns2)CC1", "Oc1cc(Cl)ccc1CSc1noc(-c2ccc(Cl)cc2)n1", "Nc1ccccc1-c1noc(SCc2ccc(Cl)c(Cl)c2)n1"], "t_gen": 35.048, "t_surrogate": 0.0, "t_oracle": 35.048, "t_ddpp": 4.298, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1025, "cumulative_ddpp_steps": 2050, "wall_sec": 1637.371, "elapsed_sec": 39.346}
{"epoch": 41, "f_star": 0.14054182171821594, "n_oracle_calls": 5208, "epoch_fa_scores": [-0.7814853191375732, -0.6037253141403198, -1.1953239440917969, -1.4190295934677124, -0.6438156962394714, -0.5118588209152222, -0.7908505201339722, -0.6411386728286743, -0.3637446165084839, -0.5130428671836853, -0.34450051188468933, -0.5725393891334534, -0.6849729418754578, -0.6643696427345276, -0.9723018407821655, -0.7432475686073303, -0.9184525012969971, -0.7393838167190552, -1.0164880752563477, -1.2765675783157349, -0.9896285533905029, -0.5429332852363586, -0.7928335070610046, -1.1982299089431763, -0.33906859159469604, -0.3833908140659332, -0.6414145827293396, -0.36115220189094543, -0.7801493406295776, -0.7451504468917847, -1.6082532405853271, -0.9279552698135376, -0.9132054448127747, -0.4554605185985565, -0.8299149870872498, -0.6115455031394958, -0.5931692719459534, -0.5043169260025024, -0.6803252100944519, -1.0737799406051636, -1.0414819717407227, -0.8027884364128113, -0.8800578713417053, -1.338113784790039, -0.7488684058189392, -0.5271537899971008, -0.34322670102119446, -0.5554541945457458, -1.1716885566711426, -0.25968462228775024, -1.0037990808486938, -0.8358748555183411, -0.5860463976860046, -1.0473973751068115, -0.7585873007774353, -0.41461142897605896, -0.2981320321559906, -1.429070234298706, -0.690575897693634, -0.615028440952301, -0.6093398332595825, -0.6962975859642029, -0.572522759437561, -0.4529004991054535, -0.7921584844589233, -0.5399690866470337, -0.8666521906852722, -0.6241782903671265, -0.6398988962173462, -1.20255708694458, -0.8366585373878479, -1.1316120624542236, -0.7587190866470337, -0.4193670451641083, -1.1118770837783813, -0.7565816640853882, -0.7937957048416138, -0.6752656698226929, -0.9536002278327942, -1.1164867877960205, -0.67868971824646, -0.5000396370887756, -1.56838059425354, -0.8661748766899109, -0.6899266839027405, -1.7701032161712646, -0.8403118848800659, -0.2920498847961426, -0.5359041094779968, -0.6538274884223938, -0.6889134049415588, -0.6826631426811218, -1.1151485443115234, -0.32573023438453674, -0.7488685846328735, -0.342447429895401, -0.43594151735305786, -0.7212307453155518, -0.9358672499656677, -0.6495104432106018, -0.5950180292129517, -0.7181783318519592, -0.780053436756134, -0.6821151971817017, -0.7242188453674316, -1.1646502017974854, -0.5536795854568481, -0.6037783622741699, -0.5965839624404907, -0.6333482265472412, -0.7170566916465759, -0.7940869927406311, -0.8601030111312866, -0.5342577695846558, -0.9854888916015625, -0.7297458052635193, -0.834906816482544, -0.8268207907676697, -0.6152641177177429, -0.8374502062797546, -1.142263412475586, -0.696732223033905, -0.5724468231201172, -0.8678542375564575], "epoch_fa_smiles": ["Cc1ccc(CN(C)c2nnc(-c3ccc(Cl)cc3)s2)cc1", "O=C(NCc1cc(Cl)cc(Cl)c1)[C@@H]1CCc2nnnn2C1", "Cc1cccc(C(=O)NC[C@H](O)Cc2ccc(Br)cc2)n1", "O=C(NCc1ccc(Cl)cn1)Nc1ccnnc1", "CCOc1ccc(Cl)cc1-c1nc(-c2ccc(F)cc2)ns1", "Cc1nsc(N2CC[C@@H](NC(=O)c3ccc(Cl)nn3)C2)n1", "CCc1ccc(NC(=O)c2nc3c(s2)C[C@@H](C)CC3)cc1", "Cc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)nn1", "Nc1ncnc(SCc2noc(-c3ccc(Cl)cc3)n2)c1Cl", "Cc1nnc(NC(=O)c2ccc(-c3nn[n-]n3)c(Cl)c2)s1", "Clc1ccc(-c2nnc(CSc3cc(Cl)cc(Cl)c3)s2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Cc1nnc(NS(=O)(=O)C2CCSCC2)n1-c1ccc(Cl)cc1", "Cc1ccc(N2CCN(C(=O)CCc3nc4ccccc4s3)CC2)cc1", "NC(=O)c1cc(F)ccc1C(=O)Nc1ccc(Cl)cc1", "O=C(Nc1nccc(-c2ccccc2)n1)c1ccc(F)cc1Cl", "O=C(Nc1ccc(-c2nc[n-]n2)cc1)c1cc2cccnc2s1", "Clc1ccc(-c2nnc(C[NH2+]C3CCC4(CC3)CC4)s2)cc1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)nn2)CC1", "CC1(C)CN(C(=O)c2ccc(Nc3cccnc3)nc2)C1", "N#Cc1ccc(NC(=O)Nc2ccc(Cl)c(I)c2)cc1", "CC(C)n1c(Sc2ccc(Cl)cn2)nnc1-c1ccccn1", "O=C(NCc1ccc(Cl)nn1)c1ccc2c(c1)CCCN2", "C[C@@H]1CCC[C@H](NC(=O)c2ccc(N3CCOCC3)nc2)CC1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "O=C(Nc1nnc(-c2cccs2)s1)c1ccc(Cl)c(Cl)c1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Fc1ccc(-c2nnc(Sc3nnc(-c4ccccc4)s3)o2)cc1", "C[C@H](Sc1ccc(Cl)cc1)c1nnc(-c2ccc(Cl)cc2)o1", "CCCCC(=O)Nc1ccc(-c2nncs2)cc1", "CC(C)c1nnc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)o1", "CC(C)(C(=O)NCc1ncccc1Br)c1ccc(Cl)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cn1nnc(-c2ccccn2)c1NS(=O)(=O)c1cccc(F)c1", "O=C(NCCc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1Cl", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1cncc(Cl)n1)c1ccc(Cl)c(-c2ccncc2)n1", "Cc1nnc(C(=O)Nc2cnn(C)c2-c2ccncc2)s1", "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3)CC2)nn1", "CC1CCN(C(=O)Nc2ccc(N3CCCC3=O)cn2)CC1", "Cc1nc(-c2noc(-c3ccc(OCC(C)C)cc3)n2)ns1", "Cc1nccnc1C[C@H](C)C(=O)N[C@H]1CCc2ccccc2C1", "O=C(NCc1ccc(-c2nn[n-]n2)cc1)C1CC1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Clc1ccc(-c2nnc(SCc3ccccc3Cl)o2)cc1Cl", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "c1ccc(-c2nnc(C[NH+]3CCN(c4ccccn4)CC3)o2)cc1", "CCc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)s1", "c1ccc(-c2nnc(Nc3ccc(N4CCCCC4)cc3)s2)cc1", "Cc1cnc(Nc2ncn(CCCc3ccc(Cl)cc3)n2)s1", "O=C(NCCc1ccc(Cl)c(Cl)c1)c1cc(F)ccc1Cl", "Cc1cncc(C(=O)N[C@H]2CCN(c3ccccc3)[C@@H](C)C2)c1", "O=C(Nc1nnc(-c2cccnc2)s1)c1cn2ccccc2n1", "CC(C)c1nnc(NC(=O)c2cc3ccc(Cl)cc3s2)s1", "Clc1ccc(SCc2nc(-c3ccc(Cl)cc3Cl)ns2)cc1", "O=C(Nc1ccccc1)c1nc2ccccc2s1", "O=C(Nc1nnc(-c2ccccc2)s1)c1nc2ccccc2s1", "O=C(Cc1ccccc1)Nc1nc(-c2cc(Cl)ccc2Cl)ns1", "Cc1cncc([C@@H]2CCCC[C@H]2NC(=O)c2ncccc2Cl)n1", "O=C(Nc1nc2ncccc2s1)c1csc(-c2ccccc2)n1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3cccc(Cl)c3)s2)s1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cc2ccccc2s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2cccnc2s1", "Clc1ccc(C[NH2+][C@@H]2CCO[C@@H](c3ccc(Br)cc3)C2)nn1", "CC1(C)CCN(c2nnc(-c3ccccn3)n2-c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(Cl)nc1)Nc1nc2ccc(Cl)cc2s1", "COc1ccc(CNC(=O)c2nc(C)ns2)cn1", "C[C@H](Sc1ccc(Cl)cc1)c1nnc(-c2ccc(Cl)cc2)o1", "c1ccc(-c2nnc(CN3CCN(c4ccccn4)CC3)o2)cc1", "COc1ncc(C(=O)N2CCN(c3ccccn3)CC2)nc1C", "Cc1nnc(N(C)C(=O)N2CCCC[C@H]2c2ccccc2Cl)s1", "CC1CN(c2ccc(NCc3ccccn3)nn2)CC(C)O1", "O=C(Nc1nc2ccccc2s1)[C@@H]1CCCN1c1ccncn1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2cccnc2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(-c2ccccc2)cn1", "O=C(Nc1ccc(-c2nc[n-]n2)cc1)N1CCC2CCCN2C1", "Cc1ccc(OCCC(O)=NC2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(c1ncccc1Cl)N1CCN(Cc2ncccc2F)CC1", "C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1F", "O=S(=O)(NCCOc1ccccc1)c1cccc(Cl)c1", "O=C(c1cccc(Cl)n1)N1CC[NH+](Cc2ccccc2Cl)CC1", "C[C@@H](Nc1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1", "Fc1cccc(-c2nc[nH]n2)c1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Clc1nc2ccccc2nc1SCc1nnc(-c2ccccc2)s1", "CC(Sc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "O=C(Cc1nc[nH]n1)N1CCCC[C@H]1Cc1ccc(Cl)cc1Cl", "CN(Cc1noc(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cn1", "CC[C@H](NC(=O)N1C[C@@H](C)O[C@@H](C)C1)c1ccc(Cl)cc1", "Cn1c(CSc2nnc3ccccn23)nnc1-c1ccccc1F", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "CCc1nnc(N2CCN(C(=O)c3cc(Cl)ccc3F)CC2)s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cc2cnccc2s1", "c1ccc(-c2nnc(N3CCN(Cc4ccccn4)CC3)s2)cc1", "O=C(Nc1nc(-c2ccccc2)ncc1I)c1ccc(F)cc1", "Cn1c(SCc2ccc(Cl)cc2C#N)nnc1-c1ccccc1", "Cc1ccc(-c2noc(CSc3nnc4ccccn34)n2)s1", "O=C(N[C@@H](CO)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(N2CCOCC2)nn1)c1ccc(Cl)cc1Cl", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1", "c1ccc(CN2CCN(c3nnc(-c4ccccc4)s3)CC2)cc1", "O=C(Nc1nc(-c2ccccn2)ns1)c1cccc2nsnc12", "O=C(Nc1ccc(Cl)cc1)c1cccnc1-c1ncncc1Cl", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "Cn1nc(CNC(=O)c2ccc(Cl)nc2)c2ncccc21", "Cc1nnc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)s1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cc2ccccc2s1", "Cc1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)sc2c1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)nc1", "Cc1nccc(C(=O)NCc2ccc3c(c2)CCCC3)n1", "O=C(NCc1ncc2ccccn12)c1ccc(Cl)c(Cl)c1", "Nc1nc(-c2ccccc2)cnc1NC(=O)c1ccc(Cl)cc1", "O=C(Nc1nnc2n1CCC2)N1CCC[C@@H](c2ccccc2)C1", "O=C(Nc1ccc(-c2cnccn2)cc1)c1ncc(Cl)cc1Cl", "O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2ccccn2)CC1", "N#CCc1nnc(-c2cccc(Cl)c2)s1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc2n[nH]nc2c1", "Cc1nnc(NCc2cccc(O)c2)c(-c2ccccn2)n1"], "t_gen": 34.377, "t_surrogate": 0.0, "t_oracle": 34.377, "t_ddpp": 4.192, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1050, "cumulative_ddpp_steps": 2100, "wall_sec": 1675.941, "elapsed_sec": 38.569}
{"epoch": 42, "f_star": 0.14054182171821594, "n_oracle_calls": 5332, "epoch_fa_scores": [-0.6455786824226379, -0.764111340045929, -1.0565084218978882, -0.5968031287193298, -0.6141419410705566, -0.9854161739349365, -1.0983229875564575, -0.6394160985946655, -1.1100496053695679, -0.8403239846229553, -1.204504370689392, -0.6901333928108215, -0.6886557340621948, -0.14296989142894745, -1.0553200244903564, -0.6603357791900635, -0.6022128462791443, -0.5442476868629456, -0.7084127068519592, -0.8389343619346619, -0.9030418395996094, -0.6154961585998535, -0.8799377083778381, -1.1468521356582642, -0.7053331136703491, -0.9876824617385864, -1.1021114587783813, -0.7805318236351013, -1.2067371606826782, -0.8818652629852295, -1.1124560832977295, -0.3940587639808655, -0.7767729163169861, -0.527418315410614, -0.5925270915031433, -0.6392008662223816, -1.2433470487594604, -0.3017110228538513, -0.7281855344772339, -0.6873681545257568, -0.47677695751190186, -0.4584714472293854, -0.4914764165878296, -0.9147858023643494, -0.29842516779899597, -0.5458532571792603, -0.8452110886573792, -0.4084458351135254, -0.8003460168838501, -1.0546621084213257, -0.734191358089447, -0.7540895342826843, -0.4645189046859741, -0.7792962789535522, -0.899200439453125, -0.7086679339408875, -0.5802644491195679, -0.8031792044639587, -0.9820237159729004, -0.6407392621040344, -0.6484128832817078, -0.8899113535881042, -0.8302810192108154, -0.3833681344985962, -0.5906789302825928, -0.7806018590927124, -0.6460705995559692, -1.0017002820968628, -0.35334154963493347, -0.8008803129196167, -0.7272458672523499, -0.762569785118103, -0.9949576258659363, -0.6585399508476257, -0.7916529774665833, -0.5569790005683899, -1.0661017894744873, -0.9850497841835022, -0.8090285062789917, -1.3591588735580444, -0.5183670520782471, -0.7750813364982605, -0.7415533065795898, -0.5476265549659729, -0.47541671991348267, -0.5903118252754211, -1.261515498161316, -0.8562580347061157, -0.807982325553894, -0.6664512157440186, -0.8342840671539307, -0.37643885612487793, -0.7281028628349304, -0.9931982159614563, -0.9092764258384705, -0.46428054571151733, -0.41727152466773987, -0.39510393142700195, -0.4364651143550873, -0.1669774055480957, -0.7364897727966309, -1.0973063707351685, -1.7616374492645264, -0.9850680828094482, -0.9908347129821777, -0.45754551887512207, -0.41868114471435547, -1.0182501077651978, -0.7335817813873291, -0.757435142993927, -0.6911450624465942, -1.0992164611816406, -1.2329474687576294, -0.8812437057495117, -0.6438508629798889, -0.8540692925453186, -0.9538936614990234, -0.7338086366653442, -0.44424521923065186, -0.8710922598838806, -0.4229201078414917, -0.5815250873565674, -0.49979349970817566, -0.7287176847457886], "epoch_fa_smiles": ["Cc1ccc(C(=O)N[C@H]2CCN(c3nnc(C)s3)C2)nn1", "Oc1nnc(C2CCCCC2)c(NCc2ccc(Cl)cc2)n1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "CC(C)c1ccccc1[C@H](C)C(=O)Nc1ncc(Cl)nn1", "C[C@@H]1CCCC[NH+]1C[C@H]1CCCCN1C(=O)c1ccc(Cl)nn1", "O=C(NCc1ccc(Cl)cc1Cl)N1CCC2(CCCC2)C1", "C[C@@H]1CN(C(=O)C(=O)NCc2ccc(Cl)cc2)CCS1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ncccn1", "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Cl)nc2)C1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1ccnc(NC(=O)Cc2ccc(C(N)=O)cc2)n1", "O=C(N[C@H]1CC[C@@H](F)C1)c1nnc(-c2ccc(Cl)cc2)s1", "O=C(NC[C@H](O)c1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1", "Clc1ccc(-c2n[nH]c(CNc3nc(Cl)ncc3Cl)n2)cc1", "Cn1ccc(C(=O)N[C@H]2CCC[C@@H]2c2cccc(Cl)c2)n1", "Cc1nc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cs1", "O=C(Nc1nsc2ccccc12)c1ccc(-c2nn[n-]n2)nc1", "C[C@H](Cc1nc2ccc(Cl)cc2s1)NC(=O)c1nn[n-]n1", "Cc1cnc(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2Cl)cn1", "Clc1ccc(CNc2nccc(-c3ccc(Cl)cc3)n2)cc1", "NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)nc1", "Cc1cnc(NC(=O)[C@@H]2CCCN(c3nnc(C)s3)C2)s1", "Cc1ccc(Cl)c(C(=O)NC2CCN(c3ccncn3)CC2)c1", "Cc1cc(CNC(=O)Cc2ccc(F)c(Br)c2)on1", "O=C(Nc1cc(F)ccc1Cl)[C@H]1CCCN(c2ncccn2)C1", "C=C(Cl)C(=O)N1CCCC(NCc2ccc(Cl)cc2)C1", "O=C(N[C@H]1CC[NH2+]C[C@@H]1c1ccc(Cl)cc1)C1CCCCCC1", "Cc1ccc(C(=O)Nc2ccc(C3CCCCC3)cc2F)nn1", "Cc1nccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)n1", "O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cccs1", "Cc1ccc(C(=O)N[C@H]2CCN(c3cccnc3)C2=O)cc1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2CCOCC2)n1", "CC(C)n1nnc2c1CC[C@H]2NC(=O)c1ccc(Cl)nc1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(NCc1nnc2ccccn12)c1ccc(Cl)c(Cl)c1", "C[C@H]1CCCN(C(=O)C(=O)NCc2cccc(Cl)c2)C1", "Cn1nnnc1N1CCCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)o1", "Cc1nnc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc2n[nH]nc2c1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1scnc1-c1nn[n-]n1", "O=C(Nc1nnns1)c1ccn(-c2ccc(Cl)c(Cl)c2)n1", "C[NH+]1CCN(CCCNC(=O)c2ccc(Cl)c(Cl)c2)CC1", "Cc1cc(NC(=O)c2nn[n-]n2)cnc1-c1cc(Cl)ccc1Cl", "CSc1ccnc(N2CCN(C(=O)c3cccc(Cl)n3)CC2)n1", "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2Cl)CC1", "CC1Cc2nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)sc2C1", "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2nc[nH]c2c1", "O=C1C[NH+](CC(=O)NCc2cc(Cl)ccc2Cl)CCN1", "O=C(Nc1ccc(N2CCCC2)nn1)c1nc2ccccc2s1", "Cc1nc(C(=O)NC2CC[NH+]([C@H]3CCCC[C@H]3O)CC2)c(C)s1", "Cc1nnc(NC(=O)N2CCC[C@@H](c3nnc(C)s3)C2)s1", "Cn1nnnc1CC(=O)Nc1ccc(-c2ccccc2Cl)cc1", "Cc1nc(C(=O)N2CCN(C(=O)c3ccncc3)CC2)cs1", "Cc1nc(C(=O)N2CCN(Cc3nnc(C)s3)CC2)cs1", "O=C(NC1CCN(c2ccc(Cl)nn2)CC1)c1ncccc1F", "Cc1ccc(N2CCC[C@@H](NC(=O)[C@@H]3CCCC[NH+]3C)C2)nn1", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1cncc(Cl)c1", "O=C(Nc1ncccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(NC1CCN(c2ccccn2)CC1)c1ncc(Cl)cc1Cl", "Cc1ccc(C(=O)Nc2ccc(N3CC[NH2+]C[C@H]3C)cc2)nn1", "CC(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1", "O=C(NCc1nc2nccnc2s1)c1ccc(Cl)c(Cl)c1", "Cc1n[nH]c(C)c1NC(=O)N1CCC[C@@H](c2nn[n-]n2)C1", "Clc1ccc(N2CCN(CC3(c4nn[n-]n4)CC3)CC2)nc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cn3)s2)cn1", "Cc1cncc(C(=O)N[C@@H]2CCC[NH+](C3CCCCCC3)C2)n1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(N2CCSCC2)cc1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccncc2)nc1", "Cc1cc(NC(=O)c2nncs2)n(-c2cccc(Cl)c2)n1", "O=C(c1cccc(O)c1)N1CC[NH+](Cc2ccncc2Cl)CC1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(c1ccc(O)cc1F)N1CCCC[C@H]1Cc1ccccn1", "Cc1[nH]nc(-c2ncn[nH]2)c1NC(=O)CC1CCCCC1", "O=C(CCc1ccc(Cl)c(Cl)c1)NCc1ccncc1Cl", "O=C(N[C@@H]1CCC[NH+](C2CCCCC2)C1)[C@@H]1CC12CCOCC2", "Cc1nnc(NC(=O)c2nnc(-c3ccc(F)cc3)s2)s1", "O=C(Nc1n[nH]c2ccccc12)c1ccc(-c2nn[n-]n2)cc1", "O=C(N[C@H]1CCC[C@@H]1c1ccc(Cl)c(Cl)c1)c1cn[nH]n1", "O=C(NCc1nc2cccnc2s1)c1ccc(Cl)c(F)c1", "O=C(Nc1ccc(N2CCSCC2)nc1)c1ncc(Cl)cc1Cl", "Cc1nnc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)s1", "CC1(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)CCCC1", "Cc1nnc(-c2ccc(NC(=O)c3ccn(C)n3)cc2)s1", "Cc1cnc(NC(=O)C2CC2c2c[nH]c3ccccc23)s1", "Cc1csc(-c2csc(NC(=O)c3ccc(Br)cc3)n2)n1", "Cc1nsc(-c2ccc(NC(=O)c3cnn(C)n3)cc2)n1", "O=C(Nc1cc(Cl)ccc1F)Nc1cc(Cl)c(Cl)cc1Cl", "Cc1cnc(C(=O)N[C@H](c2ccnc(Cl)c2)C(C)C)cn1", "Cn1ccc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)n1", "O=C(Nc1ccc(Cl)nc1)C1CCN(c2ccccc2F)CC1", "Cc1nnc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)s1", "O=C(NCc1nc2cc(Cl)ccc2s1)c1ccnc(Cl)n1", "O=C(Nc1ccccc1C(F)(F)F)c1ncnc(Cl)c1Br", "Cn1nncc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1c(Cl)cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1Cl", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cn1", "C[C@@H]1C[NH+](CCNC(=O)c2ccc(F)cc2F)C[C@@H](C)O1", "O=C(c1ccncc1)N1CCNCC1", "CC(C)CC[C@@H]([NH3+])C(=O)Nc1nnnn1CC1CCCC1", "Cc1cccc(N2CC[C@H](NC(=O)c3ncc(C)s3)C2)c1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)ns2)s1", "O=C(NCc1ccc(Cl)c(Cl)c1)[C@@H]1CCc2n[nH]nc2C1", "O=C(NCc1ccc(Cl)c(Cl)c1)C(=O)N1CCCCC1", "Cc1nnc(N2CC[C@@H](NC(=O)c3cccc(Cl)c3)C2)s1", "Cc1ccc(C(=O)NC2CCN(c3ncccn3)CC2)c(Cl)c1", "O=C(Nc1cc(Cl)ccc1Cl)N1CC[NH+](C2CCCCC2)CC1", "Cc1noc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)n1", "O=C(Cc1ncccc1F)N1CC[NH+](Cc2cccnc2)CC1", "Cc1ncncc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1", "O=C(Nc1ccnn1C1CCCC1)c1ccc(Cl)c(F)c1", "Clc1ccc(NCc2ccc(N3CCOCC3)nc2)cc1Cl", "C[C@H]1C(=O)NCCN1C(=O)NCc1ccc(Cl)c(Cl)c1", "Cc1nnc(-c2csc(NC(=O)c3ccc(Cl)nc3)n2)s1", "Cc1ncc(C(=O)Nc2ccc(N3CC=CC3)cc2)c(C)n1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1cc(C(=O)NCc2nc3ccccc3s2)nc(C)n1", "Cc1c(-c2ccc(C(=O)Nc3ncccc3Cl)cc2)nnn1C", "Cc1ccc(C(=O)NCc2nc3ccccc3s2)cc1Cl"], "t_gen": 35.302, "t_surrogate": 0.0, "t_oracle": 35.302, "t_ddpp": 4.236, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1075, "cumulative_ddpp_steps": 2150, "wall_sec": 1715.479, "elapsed_sec": 39.538}
{"epoch": 43, "f_star": 0.14054182171821594, "n_oracle_calls": 5456, "epoch_fa_scores": [-1.0385866165161133, -0.5981327295303345, -0.7100048065185547, -0.7636853456497192, -0.7147980332374573, -0.9276570081710815, -0.7288414239883423, -1.264545202255249, -0.6091380715370178, -0.868943452835083, -0.9123762845993042, -0.6090582013130188, -1.6994963884353638, -0.9996371865272522, -0.722968339920044, -0.6899775266647339, -0.6415002346038818, -0.615681529045105, -1.0584752559661865, -1.1283413171768188, -0.8560950756072998, -0.8263741731643677, -1.0285835266113281, -1.3205689191818237, -0.6392254829406738, -0.7812464833259583, -0.4717177748680115, -0.45578938722610474, -0.7133476734161377, -0.6245580911636353, -1.097675085067749, -1.156601905822754, -0.621074378490448, -0.4600919485092163, -1.0411560535430908, -0.9043622612953186, -1.321439266204834, -0.8692096471786499, -0.825573205947876, -0.646930456161499, -0.5533053278923035, -1.5632526874542236, -0.4538969397544861, -0.6248168349266052, -1.4704049825668335, -0.5302832126617432, -0.45267415046691895, -0.7208264470100403, -0.9543658494949341, -0.6434967517852783, -1.0285382270812988, -0.45727720856666565, -1.0554969310760498, -0.8459510207176208, -0.5237186551094055, -0.5683131217956543, -0.21422338485717773, -1.2529066801071167, -0.9842782616615295, -0.751869261264801, -0.6517810225486755, -0.6952943801879883, -0.7633351683616638, -0.8275409936904907, -0.7506003975868225, -0.4427596926689148, -0.9126251339912415, -0.6339414119720459, -0.7693839073181152, -0.8946418166160583, -0.8156317472457886, -0.8783560395240784, -1.0241931676864624, -1.0017887353897095, -0.6169963479042053, -0.46344438195228577, -0.8123196363449097, -0.5966328978538513, -0.8682207465171814, -1.5528699159622192, -0.6671472191810608, -0.8317896127700806, -0.5599839091300964, -0.6828964948654175, -0.4349990785121918, -0.6329730153083801, -0.569805383682251, -0.657486617565155, -0.7310820817947388, -0.49027112126350403, -0.5259768962860107, -1.0943348407745361, -0.8527095913887024, -0.8214107751846313, -1.5631842613220215, -1.5406460762023926, -0.6197851896286011, -0.732799768447876, -0.74187833070755, -0.776611328125, -1.1434673070907593, -0.9832784533500671, -0.8150650858879089, -0.5994171500205994, -0.6650123596191406, -1.0888220071792603, -0.8196792602539062, -0.9947906136512756, -1.1205708980560303, -0.812505304813385, -0.8778358101844788, -1.0124815702438354, -0.8407931923866272, -0.6279098987579346, -0.724753201007843, -0.8531765341758728, -0.6652570962905884, -1.0585079193115234, -0.7273006439208984, -0.6233482360839844, -0.8939186930656433, -0.7277873158454895, -0.716701328754425, -0.7870525121688843], "epoch_fa_smiles": ["[NH3+]CCCC(=O)N1CCC(NC(=O)c2ccc(Cl)cn2)CC1", "Cc1csc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "Cc1nnc(N2CCC[C@@H]2NC(=O)c2cccc(Cl)c2)s1", "Cc1nnccc1C(=O)N1CCC(Cc2ccc(Cl)cc2)CC1", "Cc1cnc(C(=O)N[C@@H]2CCCN(c3nnc(C)s3)C2)s1", "COc1ccccc1NC(=O)Cc1nc2ccccc2nc1C", "Cc1nsc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "CC(C)C1CC(NC(=O)CCCCc2ccc(Cl)cc2)C1", "O=C(Nc1ncccn1)[C@@H]1CCCN(c2ccc(Cl)cc2Cl)C1", "Cc1cc(C(=O)NC2CC[NH+](CC(C)C)CC2)nc(C)n1", "Cc1cc(C)n(-c2ccc(NC(=O)c3nncs3)cc2)n1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)nc1", "Cc1cc(C)c(C(N)=O)c(C)c1", "Cn1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)cn1", "O=C(NCc1ccc(Cl)c(F)c1)c1nc2ccccc2s1", "O=C(NCc1ccc(F)c(Br)c1)c1nc2ccccc2s1", "Nc1ccc(CNC(=O)c2nc3ccc(Cl)cc3s2)nn1", "O=C(Nc1ccc(Cl)cn1)C1CCN(c2ncccc2Cl)CC1", "O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)CCCN2", "Cc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)nc1", "NC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "O=C(Nc1nc2ccccc2s1)c1cnc(N2CCCC2)nc1", "C[NH+]1CCN(c2ccc(C(=O)NC3CCCCCC3)nn2)CC1", "O=C(NCC1C[NH+](CCF)C1)c1ccc(Cl)cn1", "O=C(NCc1nnc2ccccn12)c1ccc(Cl)c(Cl)c1", "Cc1ncc(NC(=O)[C@H]2CCCN(c3ccc(Cl)cc3)C2)cn1", "O=C(N[C@@H]1C[C@H]1c1ccc(Cl)cc1)c1ncc(Cl)cc1Cl", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1nnc(NC(=O)c2cnn(-c3ccnc(Cl)c3)c2)s1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2Cl)C1)c1cccnn1", "Cn1cc(CC(=O)Nc2nnc(-c3ccccc3)s2)cn1", "CC(C)C(=O)N1CC[C@@H](NC(=O)c2ccc(Cl)cc2)C1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl", "Cc1nsc(N2CCC[C@H](C(=O)Nc3nnc(C)s3)C2)n1", "Cc1ccc(NC(=O)NCc2snnc2C)nn1", "O=C(CNC(=O)C1CCCCC1)c1ccc(Cl)c(Cl)c1", "Nc1cccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)c1", "O=C(Nc1ccc(F)cn1)N1CCCC[C@@H]1c1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC([NH+]2CCOCC2)CC1", "Cc1nnc(-c2csc(C(=O)Nc3cccc(F)c3)n2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1ccc2nsnc2c1", "O=C(Nc1ccccc1)c1cc2ccccc2s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1nsc2ccccc12", "CC1CCN(c2ccc(CNC(=O)C(N)=O)cc2)CC1", "Cn1ncnc1-c1cnc(NCc2ccc(Cl)c(Cl)c2)nc1", "Cc1nc(CNC(=O)c2cc(Cl)c(Cl)cn2)sc1C", "O=C(Nc1ncncc1F)N1CCN(c2ccc(Cl)cc2)CC1", "Cn1cc(C(=O)N[C@H](CCO)c2ccc(Cl)c(Cl)c2)cn1", "O=C(Nc1cccc(Cl)c1)C1CCN(c2nccnc2Cl)CC1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)nc2)nc1", "Cc1nnc(NC(=O)N2CCC[C@H](c3nnc(C)s3)C2)s1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cn1", "Cc1nnc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)s1", "Cc1c(C(=O)Nc2cccc(Cl)c2)nnn1-c1ccccc1Cl", "Cc1cnc(C(=O)NCc2nc3ccc(Cl)cc3s2)cn1", "Clc1ccc(-c2nnc(CNc3ncc(Cl)cc3Cl)s2)cc1", "O=C(Cc1cccnc1)Nc1ccc(N2CCCC2=O)nc1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)C1CCNCC1", "O=C(Nc1ccccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(N[C@@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)nc1Cl", "Cc1cc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)nn1C", "O=C(c1nccs1)N1CCC(c2nnc(-c3cccs3)o2)CC1", "Cc1n[nH]c(C(=O)Nc2ccc(-c3nc(C)ns3)cc2)n1", "Cc1nc(C)c(C)c(NCc2ccc(-c3nn[n-]n3)cc2)n1", "O=C(N[C@@H]1CCC(F)(F)C1)c1cccc(-c2nn[n-]n2)c1", "Cc1nsc(C(=O)Nc2cnnn2-c2ccc(Cl)cc2)n1", "Cc1cnc(C(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2)nc1", "O=C(NC1CCN(c2ncc(Cl)cn2)CC1)C1CCCCCC1", "Nc1ncccc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)on1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)nn1)C1CC=CCC1", "COC1CC(CNC(=O)c2ccc(Cl)nc2Cl)C1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ncccn1", "Cc1nc(C)c(C)c(NCc2ccc(-c3nn[n-]n3)cc2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "Cn1c(NCc2ccc(I)cc2)nnc1-c1ccc(Cl)cc1", "O=C(NC1CCN(C2CCOCC2)CC1)c1ccc(Cl)cc1Cl", "Cn1cc(CC(=O)Nc2cnn(-c3ccccc3)c2)cn1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(-c2nn[n-]n2)no1", "Cc1cc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)nn1C", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)n1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "Cc1nonc1C(=O)N[C@H]1CCCC[C@@H]1c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1cc2cnccc2s1", "Cc1cc(C(=O)Nc2ccc(-c3nn[n-]n3)cn2)sc1Cl", "O=C(Nc1ccc(-c2cnns2)cc1)c1n[nH]c2ncccc12", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1cccnc1Cl", "O=C(NC1CCN(c2ncc(Br)cn2)CC1)c1ncccc1Cl", "O=C(Nc1ccc(N2CCCCC2)cc1)c1ncc(Cl)nc1Cl", "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cn1", "Cc1cc(NC(=O)c2ccc(Cl)cc2)n(-c2nncs2)n1", "Cn1cc(C(=O)Nc2ccc(-c3nn[n-]n3)c(Cl)c2)cn1", "O=C(NCCn1cccn1)Nc1ccc(Cl)nc1", "CCOc1cc(Cl)ccc1NCC1CCCCCC1", "Cc1nc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)c(C)s1", "Cc1csc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)n1", "O=C(Nc1nnnn1-c1ccccc1)c1ccc2nsnc2c1", "Cc1cccc(NC(=O)c2nc(C)c(-c3nn[n-]n3)s2)c1", "CC(C)(C)C[NH+]1CC(NC(=O)c2ccc(Cl)cn2)C1", "CC(C)C(=O)NC1C[NH+](Cc2nc3ccccc3n2C)C1", "O=C(Nc1ccc2c(n1)CCC2)c1ccc(-c2nc[n-]n2)cc1", "O=C(NCc1nc2cc(F)ccc2s1)c1ccc(Cl)cn1", "O=C(Nc1nnc2ccccn12)c1ccc(-c2nnns2)cc1", "CC(C)(C)C(=O)N1CCCC(NC(=O)c2nccs2)C1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1Cl", "Cc1ccncc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C(Nc1ncccc1S)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nccc(NCC2CCN(c3ccc(Cl)cc3)CC2)n1", "Cc1ccc(NCC2CCN(c3ccc(Cl)cc3)CC2)nn1", "O=C(Nc1nc2ccccn2n1)c1ccc(-c2nc[nH]n2)cc1", "O=C(Nc1ncccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ncccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)n1", "O=C(Nc1nc2ccccc2s1)c1ccccc1-c1nn[n-]n1", "CN(Cc1nncs1)C(=O)Nc1ccc(Cl)nc1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1ccnc(I)c1", "Cc1ccc(N2CCCN(C(=O)Nc3cccnn3)CC2)nn1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nnc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)s1", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)nn1"], "t_gen": 35.154, "t_surrogate": 0.0, "t_oracle": 35.154, "t_ddpp": 4.278, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1100, "cumulative_ddpp_steps": 2200, "wall_sec": 1754.912, "elapsed_sec": 39.432}
{"epoch": 44, "f_star": 0.14054182171821594, "n_oracle_calls": 5580, "epoch_fa_scores": [-0.5499929785728455, -0.7266437411308289, -0.6364502310752869, -0.47194477915763855, -1.014716386795044, -0.7427318096160889, -0.729539692401886, -0.7795061469078064, -1.4037221670150757, -0.6948721408843994, -1.212234616279602, -1.0370309352874756, -0.5044218301773071, -0.5838885307312012, -0.8986856341362, -0.6739506721496582, -1.0133978128433228, -1.6613351106643677, -1.4843201637268066, -0.635803759098053, -0.6034822463989258, -0.9519298076629639, -0.7655983567237854, -0.8133447170257568, -0.512493371963501, -0.5960134863853455, -1.1210675239562988, -0.9471216201782227, -0.6995174288749695, -0.4696402847766876, -1.255669355392456, -1.2073851823806763, -1.2504246234893799, -0.49524548649787903, -1.0177675485610962, -1.491134762763977, -0.9965046048164368, -1.7186577320098877, -0.9391926527023315, -0.7054922580718994, -1.1395453214645386, -0.9415696263313293, -0.5414367318153381, -0.7149631977081299, -0.6392759084701538, -0.8996833562850952, -1.2568150758743286, -0.7905365824699402, -0.37020009756088257, -0.4648459553718567, -0.5681229829788208, -0.7057198286056519, -0.9530899524688721, -0.45073622465133667, -1.3362181186676025, -0.7180137038230896, -0.7116066217422485, -0.7433140873908997, -1.1675562858581543, -1.5182533264160156, -0.7893391847610474, -0.9949986934661865, -0.9943166971206665, -0.7296669483184814, -0.733721137046814, -0.6892470717430115, -1.1609265804290771, -0.678297758102417, -0.6091763973236084, -0.46485912799835205, -0.6586217880249023, -0.5577614307403564, -0.8966922163963318, -0.7539800405502319, -0.7376300096511841, -0.8769655227661133, -0.6096494197845459, -0.6968367099761963, -0.9410706758499146, -0.5594448447227478, -0.9292941093444824, -0.6477460265159607, -1.8592009544372559, -1.0965522527694702, -0.7592514753341675, -0.9066435694694519, -1.3380945920944214, -1.0650722980499268, -0.9303497672080994, -0.7598910927772522, -1.1678495407104492, -1.491538405418396, -0.3859052360057831, -0.6815879344940186, -0.5496106743812561, -1.0159938335418701, -1.159420371055603, -1.5846890211105347, -1.415571928024292, -0.6505151987075806, -0.8585535883903503, -0.5877881050109863, -0.5951136946678162, -0.7805202603340149, -1.463233232498169, -0.7937834858894348, -0.8513530492782593, -0.6127163767814636, -0.5570501685142517, -0.9665403962135315, -0.6636382341384888, -0.9210715889930725, -0.7421888113021851, -0.7608650326728821, -0.6177440881729126, -0.7841221690177917, -0.7519622445106506, -1.0852603912353516, -0.610538899898529, -1.0177186727523804, -1.2257046699523926, -0.8413015007972717, -0.8254227042198181, -1.0365275144577026], "epoch_fa_smiles": ["Cc1nccc(CNC(=O)c2nsc3cc(Cl)ccc23)n1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)cn1", "Cn1cnnc1[C@@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "CC1(C)CCC[NH+](CCNC(=O)c2ccc(Cl)nc2Cl)C1", "CC(C)c1cnccc1NC(=O)c1nc2n(n1)CCCC2", "Cc1ncc(C)c(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2)n1", "O=C(NCc1ccc(Cl)nc1)N1CCC2(CCOCC2)C1", "Cc1nc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)cs1", "CC(C)[C@H](C(=O)NCC1CCOCC1)c1cccc(Br)c1", "C[NH+]1CCC[C@@H](C2CCC(C(=O)NCCc3nccs3)CC2)C1", "Cn1ncnc1[C@@H]1CCCN(C(=O)Nc2cc(F)ccc2Cl)C1", "C[C@H]1CCCCN1c1ccc(C(=O)Nc2ncc(Cl)cn2)cn1", "CC(C)(C)C[NH+]1CCC(NC(=O)c2cncc(Cl)n2)CC1", "O=C(Nc1ccncn1)N1CCN(c2cc(Cl)ccc2Cl)CC1", "Clc1ccc(CO[C@H]2CCCN(c3ncc(Cl)cn3)C2)cc1", "CNC(=O)Cc1ccc(NCC2CCCC2)cc1", "CCOc1ccc(C(=O)N2CCOCC3(CCCCC3)C2)nc1", "O=C(Nc1ccnnc1Cl)C1CCN(c2cccc(Cl)c2)CC1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Cc1ncccc1Cl)N[C@@H]1CCCN(c2ccccn2)C1", "Cc1cc(Cl)ccc1NC(=O)C1CCN(c2ncccn2)CC1", "Cn1ccc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)n1", "O=C(Nc1ccncc1)C1CCN(c2nc(Cl)ncc2Cl)CC1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ncc(Cl)cc1Cl", "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "CN(Cc1ccc(Cl)cc1)c1nnc(-c2cccc(Cl)c2)o1", "C[C@@H]1C[C@H](NC(=O)c2ccc(Cl)cn2)CCN1c1ncccn1", "Cn1nc(-c2ccccc2)nc1C(=O)Nc1ncc(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2o1", "CC(C)CC[NH+]1CC[C@](C)(NC(=O)c2ccc(Cl)nc2)C1", "COc1c(Cl)cc(Cl)cc1Cl", "Clc1cc(Cl)c(NCc2nc(C3CCCCC3)no2)cc1Cl", "O=C(CCC1CC[NH2+]CC1)NCc1nc2c(s1)CCCC2", "CN(C(=O)CNCc1ccc(F)cc1)C1CCCCC1", "Cc1cnc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cn1", "O=CNc1ccc(Cl)cc1Cl", "Cc1cc(N2CCC(NCc3cccc(Cl)c3)CC2)ncn1", "Clc1ccc(CNc2cnc(N3CCCCC3)nc2)cc1Cl", "Cc1ccc(C[NH+]2CCC[C@@H](C[NH+]3CCC[C@H](C)C3)C2)nn1", "C1CCC(CNCc2nnc(-c3nn[n-]n3)s2)CC1", "Cc1ccc(C(=O)NCc2nc3cc(Cl)ccc3s2)nn1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(C)s3)s2)nc1", "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(Cl)cn3)C2)s1", "Cc1nsc(C(=O)NC2CCN(C(=O)C(C)C)CC2)n1", "C[C@@H]1CN(c2ccc(NCc3ccccc3)nn2)C[C@H](C)O1", "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Clc1cccc(SCc2nc(-c3ccc(Cl)cc3Cl)no2)c1", "Cc1nsc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)nn2)CC1", "Cc1nc(NC(=O)c2ncccc2Cl)nc(N2CCCCC2)n1", "C[C@H](C1CCC1)[NH+]1CCCC[C@@H]1C(=O)NC1CC1", "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2nnc(C)s2)cn1", "CCC(CC)C1CCN(C(=O)Nc2nc3ccccc3s2)CC1", "Cc1nsc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "CC(C)(C)CCC(=O)N1CCC[C@H](CNc2nncs2)C1", "O=C(COC1CCCCC1)Nc1ccc2c(c1)CCCC2", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "O=C(N[C@@H]1CCCC12CCCC2)c1nnc(-c2ccccc2)s1", "c1cc(-c2nn[n-]n2)ccc1C[NH+]1CCC([NH+]2CCCCC2)CC1", "Cc1ccc(C(=O)N2CCC[C@@H](Cc3ncccn3)C2)c(C)n1", "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(F)c1", "Cc1ncc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "C[C@H]1CCCCN1c1ccc(NC(=O)Cc2cnccn2)cc1", "Cc1nsc(N2CCC[C@H]2NC(=O)c2ccc(Cl)nc2)n1", "O=C(Nc1nnc(C2CCCC2)s1)c1ccc(Cl)c(Cl)c1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ccc(CNC(=O)c2cc3ccc(Cl)cc3s2)nn1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ncccc2s1", "Cc1ccc(NC(=O)c2nnc(-c3cnn(C)c3)s2)cc1", "O=C(Nc1ccc2[nH]ncc2c1)c1ccc(-c2nn[n-]n2)cn1", "O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1nn[n-]n1", "Cc1ccc(-c2nnc(NC(=O)c3cnn(C)c3)s2)cc1", "Cc1cccnc1NC(=O)C1CCN(c2ccnc(Cl)n2)CC1", "Cc1nnc(NC(=O)c2ccn(-c3cccc(Cl)c3)n2)s1", "Cc1nc(N2CCCCC2)ccc1NC(=O)c1cccc(F)c1", "Cn1ccnc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "C[NH+]1CCN(CCCNC(=O)c2ccc(Cl)c(Cl)c2)CC1", "Cc1ccc(N2CCC(NC(=O)c3ncccc3Cl)CC2)nn1", "CC[NH+]1CC[C@]2(CC[C@@H](C)C2)C1", "CCNCC1CCN(C(=O)c2nnc(C)s2)CC1", "O=C(Nc1ccc(Cl)cc1F)[C@@H]1CCC[NH+](C2CCCCC2)C1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cn1", "CC(C)[C@H](OC1CCCCC1)C(=O)Nc1ccc(Cl)cc1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Cc1nnc([C@H]2CCC[C@H]2NC(=O)Cc2ccccn2)s1", "Cc1cc(NC(=O)c2ccc(N3CCCCC3)nc2)nc(C)n1", "CC(C)[NH+]1CCC[C@@H](CNC(=O)c2cnns2)C1", "c1cncc(CNCC2CCCC2c2nn[n-]n2)c1", "[O-]c1c(Cl)cc(Cl)cc1CNc1nnc(C2CCCCC2)s1", "Clc1ccc(CNc2nccnc2N2CCCCC2)cc1Cl", "Cc1nsc(N2CCCC(COc3ccc(Cl)cc3Cl)C2)n1", "Cc1cnc(C2CCC(NCc3ccc(Cl)cc3)CC2)nc1", "Fc1ccc(C[NH+]2CCC(Cc3ccc(Br)cc3)CC2)nc1", "O=C(NC[C@@H]1CCCCO1)Nc1ccc(Cl)nc1", "O=C(NC[C@@H]1CCC2(CCOCC2)C1)c1cncc(Cl)c1", "O=C(Nc1nccnc1N1CCOCC1)c1cc(Cl)ccc1Cl", "c1cc(-c2nn[n-]n2)ncc1C[NH+]1CCC[C@@H]([NH+]2CCCCC2)C1", "Cc1nnc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)s1", "Cc1nnc(NC(=O)N2CCN(c3nnc(C)s3)CC2)s1", "CC(C)(C)CCNC(=O)c1nnc(-c2ccc(Cl)cc2)s1", "Cc1ccnc(NC(=O)NC[C@@H]2CCCCS2)n1", "Cc1cc(CNc2nccnc2C2CCCCC2)ccc1Cl", "Cc1nnc(-c2ccc(NC(=O)c3nnc(C)s3)cc2)o1", "Cc1csc(C(=O)N[C@H]2CCC[C@H](c3nnc(C)s3)C2)n1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "C[C@@H](CC(=O)Nc1nc(-c2ccccn2)ns1)c1ccccc1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1Cl", "Cc1cncc(NC(=O)c2ccc(N3CCCC3=O)nc2)n1", "O=C(NCCc1nc2ccccc2s1)c1cc2ccccc2s1", "Cc1nn(C)c(C)c1CNC(=O)c1cn2ccccc2[nH+]1", "Cc1cncc(C(=O)N[C@H]2C[C@H]2c2ccc(Cl)cc2Cl)n1", "O=C(N[C@H]1CCCC[C@H]1F)C1CCN(c2ccc(Cl)cc2)CC1", "Cc1cccc(C(=O)N[C@@H]2CCC[C@H]2c2n[nH]c(C)n2)n1", "O=C(NCC(=O)N1CCOCC1)c1ccc(Cl)c(Cl)c1", "Cc1cc(N(C)[C@@H]2CCC[NH+](Cc3nn[n-]n3)C2)nc(C)n1", "Cc1ccnc(N2CCC(OCc3ccc(Br)cc3)CC2)n1", "c1ccc(CNCc2nnc(-c3cccs3)s2)nc1", "Cn1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cn1", "Cc1cc(N2CCCC(NCC3CCCCC3)C2)nc(C)n1", "Cc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)nn1"], "t_gen": 35.648, "t_surrogate": 0.0, "t_oracle": 35.648, "t_ddpp": 4.159, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1125, "cumulative_ddpp_steps": 2250, "wall_sec": 1794.719, "elapsed_sec": 39.806}
{"epoch": 45, "f_star": 0.14054182171821594, "n_oracle_calls": 5704, "epoch_fa_scores": [-0.6986479759216309, -1.3631585836410522, -0.525290846824646, -0.9228867888450623, -0.9592909216880798, -0.7458593249320984, -1.1220247745513916, -0.8867800831794739, -0.8512582182884216, -1.1626193523406982, -0.5908334851264954, -0.7494196891784668, -0.26772448420524597, -0.7970006465911865, -0.9898544549942017, -1.5106251239776611, -0.23910704255104065, -0.99564528465271, -1.498733639717102, -0.8751199841499329, -0.8022294044494629, -0.453896701335907, -0.724223792552948, -0.8381492495536804, -0.35765063762664795, -0.7066272497177124, -0.5964694619178772, -0.45752596855163574, -0.8127998113632202, -0.7195625901222229, -1.758242130279541, -0.48648586869239807, -0.8763872981071472, -0.8186125755310059, -0.25587767362594604, -0.9610046148300171, -0.6024407148361206, -0.6537783145904541, -0.3578471839427948, -0.8484410047531128, -0.3590594232082367, -0.290625661611557, -1.2259160280227661, -1.207261562347412, -0.6436792016029358, -0.36845168471336365, -1.0378972291946411, -0.6688463687896729, -0.2846452593803406, -0.8529278635978699, -0.8379377126693726, -1.3462703227996826, -0.5524314045906067, -0.611799955368042, -0.7825811505317688, -0.8635636568069458, -0.543323278427124, -0.45545992255210876, -0.3690659999847412, -0.3690337538719177, -0.5422722101211548, -0.7435899972915649, -1.0534638166427612, -0.3524044156074524, -0.33550769090652466, -0.7132153511047363, -1.4202090501785278, -0.7686154842376709, -0.7747718095779419, -0.8215782642364502, -0.6921128630638123, -0.6977180242538452, -0.3789075016975403, -0.6022322773933411, -0.6029883027076721, -0.8340492248535156, -0.632706880569458, -0.7062767744064331, -0.5963792204856873, -0.8822014331817627, -0.45178601145744324, -1.0902106761932373, -0.6597480773925781, -0.9814361333847046, -0.4928610920906067, -0.9390467405319214, -0.7066618204116821, -1.3470269441604614, -0.9200133085250854, -0.8723671436309814, -0.9665830731391907, -0.6303135752677917, -1.1029590368270874, -0.8385472297668457, -0.7565439343452454, -0.7077419757843018, -0.4713570475578308, -0.7804351449012756, -1.6274635791778564, -1.0000489950180054, -1.0185706615447998, -0.7744425535202026, -0.7574428915977478, -0.620307445526123, -0.8705583810806274, -0.5290625691413879, -0.966740071773529, -0.4611910879611969, -0.7342190146446228, -1.4595996141433716, -0.6636078357696533, -0.7916999459266663, -0.7233659029006958, -0.7840947508811951, -0.6826047897338867, -0.5243780016899109, -0.28210046887397766, -0.45932427048683167, -0.5884191989898682, -0.5471605658531189, -0.6055484414100647, -0.756182074546814, -0.7716948986053467, -0.996354341506958], "epoch_fa_smiles": ["CCc1nnc(N2CCC[C@H](C)C2)n1Cc1ccc(Cl)cc1", "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)cn2)cc1", "Cn1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(NCc1ncc(Cl)cc1Cl)[C@H]1CCS(=O)(=O)C1", "C[C@H](CC(=O)Nc1ccc(-c2nn[n-]n2)cn1)c1cccnc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "COc1cccc(CNC(=O)c2cnc(Cl)s2)n1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)nn3)CC2)cc1", "c1ccc(Cc2nnc3c(n2)CCN(CC2CCCCC2)C3)cc1", "C[C@@H]1CN(c2ccc(CNc3ncncn3)cc2)C[C@H](C)O1", "Cc1cc(C[NH2+]C2CCN(c3cc(Cl)ccc3Cl)CC2)sn1", "Cc1noc(C[NH+]2CCN(C(=O)c3cnc(Cl)s3)CC2)n1", "C[C@@H]1CCCC[C@@H]1NC(=O)c1nnn(-c2ccc(Cl)cc2Cl)n1", "CC1(C)CCN(C(=O)Nc2ccc(-c3nn[n-]n3)nn2)C1", "CC1CCC(NC(=O)c2ccc(N3CC[NH+](C)CC3)nc2)CC1", "O=C(CSCc1ccc(Cl)nc1)N1CCS(=O)(=O)C1", "Cc1nc(-c2nnc(-c3ccc(Cl)cc3)o2)nn1-c1cccc(Cl)c1", "c1ccc(CSCc2nnc(-c3nn[n-]n3)s2)cc1", "c1csc(-c2nsc(COCC3CCOCC3)n2)c1", "CC(C)(C)c1ccc(-c2noc(CC3CCCCC3)n2)nn1", "Cc1ccc(-c2nnc(-c3ccccc3NC(=O)[O-])s2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1", "c1ccc(-c2nnc(C[NH+]3CCN(c4ncccn4)CC3)s2)cc1", "Clc1ccc(-c2nnc(NCc3nnc4n3CCC4)s2)cc1", "O=C(NCc1nnc2ccccn12)c1ccc(F)c(Cl)c1", "O=C(Nc1nc2ccccc2s1)c1ccnc(-c2nn[n-]n2)c1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)ns2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2cnccc2n1", "O=C(NCCc1nnc(Cl)s1)c1nccnc1Cl", "c1csc(CNCC2CCCCC2)n1", "Cn1nc(-c2ccc(Cl)cc2)nc1CSc1cncc(Cl)c1", "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cn3)CC2)nc1", "c1ccc(-c2nccnc2C[NH+]2CCC[C@H](c3nn[n-]n3)C2)cc1", "Clc1cc(Cl)c(CSc2nnc(-c3ccccc3)s2)cc1Cl", "C[NH+](C)[C@@H]1CCC[NH+](Cc2nc(-c3ccc(F)cc3)no2)C1", "O=C(Nc1ncc(-c2cccnc2)nn1)c1ccc(F)cc1F", "O=C(Nc1ccc(Cl)cc1Cl)N1CCS[C@@H](c2cccnc2)C1", "Cc1cc(Cl)c(CNc2ccnc(-c3nn[n-]n3)c2)cc1Cl", "c1ccc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)nc3)CC2)nc1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(C2CCCCC2)nn1", "C[C@H]1CCCC[C@H]1CNc1nnc(-c2ccc(Cl)cc2Cl)s1", "O=C(CC1CCCCC1)N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1", "C[C@H]1CCCN(C(=O)NC2CC[NH+](C3CCCCC3)CC2)CC1", "CC(C)c1nnc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)s1", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)s2)cc1", "c1ccc(-c2nnc(CN3CCC[C@@H](c4ncccn4)C3)o2)cc1", "CC(C)c1nnc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "Fc1ccc(CNc2ncc(Cl)cc2-c2nn[n-]n2)c(Cl)c1", "Cc1ccc(CNc2nccc(-c3ccc(Cl)cn3)n2)cc1", "O=C(NC1CCN(c2ncccc2Cl)CC1)[C@@H]1CC12CCCC2", "Cc1nc(CNC(=O)N2CCC3(CCCCC3)CC2)no1", "Cc1nnc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)s1", "Cc1nc(Nc2ncccc2Cl)n(Cc2ccc(F)cc2)n1", "Fc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Cc1ccnc(CNC(=O)Cc2nc3ccccc3s2)n1", "O=C(Nc1ccc2nsnc2c1)c1ccc(-c2nn[n-]n2)cn1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Clc1ccc(-c2nsc(CNc3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(-c2nsc(CNc3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(N2CC[NH+](Cc3nc(C4CC4)ns3)CC2)nn1", "Cn1cc(C(=O)Nc2nc(-c3cccc(Cl)c3)ns2)cn1", "C[NH+]1CCN(c2ccc(NC(=O)c3ncccc3F)cc2)CC1", "Clc1ccc(-c2nsc(CNc3cc(Cl)ccc3Cl)n2)cc1", "Clc1cc([ClH+])c(NCc2ccc(-c3nn[n-]n3)nc2)cc1Cl", "Cn1cc(-c2nnc(SCc3nc4ccccc4s3)o2)cn1", "Cc1ccc(CNC(=O)C(=O)N2CCC(C)CC2)cc1", "Cc1nnc(NC(=O)[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@H]1CC[NH+]2CCCC[C@@H]12", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1c[nH]c2ncccc12", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1nc2ccccc2s1)c1nnc(-c2cccnc2)s1", "CN(C)C1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1nc2ccccc2s1", "c1cc(Nc2ccc(-c3nn[n-]n3)cc2)nc(N2CCSCC2)n1", "Cn1nnnc1-c1ccc(NCc2ccc(Cl)c(Cl)c2)cn1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "O=C([O-])c1nnc(Cc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)o2)cn1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Clc1cc(Cl)c(-c2ccccn2)cc1Cl", "CCc1nnc(C[NH+]2CCN(c3nc(C)cc(C)n3)CC2)s1", "c1ccc(-c2nnc(C[NH+]3CCN(c4ncccn4)CC3)s2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)c1cnc(N2CCOCC2)nc1", "O=C(C[NH+]1CCC(c2cccc(Cl)c2)CC1)NC1CCC1", "CC(C)(C)c1nsc(CNc2ccc3c(c2)CCC3)n1", "c1ccc(CN2CCN(c3nc(-c4cccnc4)ns3)CC2)nc1", "Cc1csc(CC(=O)Nc2cccc(-c3nn[n-]n3)c2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cc2cccnc2s1", "Clc1ccc(-c2ccc(Cl)cc2Cl)cc1", "Cc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cc1nc(NCc2ncccn2)cc(-c2ccc(Cl)cc2)n1", "O=C(N[C@@H]1CCCN(c2cnccn2)C1)c1ccc(F)cc1Cl", "Cc1csc(-c2cncc(C(=O)Nc3nnc(C)s3)n2)n1", "Cc1nnc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "SCc1ccc(Cl)cc1Cl", "Nc1ccc(CNC(=O)Cc2ccc3nnsc3c2)cc1", "c1cc(Cc2nnc(-c3ccc(-c4cnccn4)cc3)o2)ccn1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)o2)s1", "C[NH+]1CCN(c2ccc(NCc3cccc(Cl)n3)nn2)CC1", "FC(F)(F)c1ccc(CNc2cc(Cl)nc(Cl)n2)cc1", "Cc1ccc(CNC(=O)c2nnc3ccc(Cl)cn23)cn1", "O=C(Nc1ccc(N2CCCCC2)nn1)c1ncc(Cl)cc1Cl", "C[C@@H]1C[NH2+]CC[C@H]1C(=O)N1CCC[C@H](Cc2cccc(Cl)c2)C1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1cc(Cl)ccc1F", "[NH3+]CCCC(=O)N1CCC[C@@H](NC(=O)[C@@H]2CC23CCCC3)C1", "O=C(Nc1cccc(-c2nc[n-]n2)n1)c1cc2ncccc2s1", "CC(C)N1CCN(Cc2noc(-c3ccc(Cl)cc3)n2)CC1", "CC(C)N1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)ns2)CC1", "CC1(C)CC([NH2+]Cc2nc(-c3ccc(Cl)cc3)ns2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)nn1)c1cc2ccccc2s1", "c1cc(N2CCSCC2)ncc1Nc1ccc(-c2nn[n-]n2)nn1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2nn[n-]n2)cc1Cl", "O=C(Nc1nc2ncccc2s1)c1ncccc1-c1nn[n-]n1", "O=C(Nc1nnc(-c2ccccn2)s1)c1nc2ccccc2s1", "O=C(NC1CCCCC1)c1nc2ccc(-c3nn[n-]n3)cc2s1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)nc1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)nc3)CC2)nc1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccncc3Cl)C2)cn1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nn3)CC2)cc1"], "t_gen": 35.187, "t_surrogate": 0.0, "t_oracle": 35.187, "t_ddpp": 4.213, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1150, "cumulative_ddpp_steps": 2300, "wall_sec": 1834.12, "elapsed_sec": 39.4}
{"epoch": 46, "f_star": 0.14054182171821594, "n_oracle_calls": 5828, "epoch_fa_scores": [-0.6201127767562866, -1.0182915925979614, -0.47039076685905457, -1.3814414739608765, -0.6987917423248291, -0.4200376272201538, -0.731640636920929, -0.995401918888092, -0.48928216099739075, -1.3283419609069824, -1.5824693441390991, -0.7115923166275024, -0.6218315362930298, -0.5975483059883118, -0.6397036910057068, -0.6169994473457336, -0.855034351348877, -0.7304692268371582, -1.1554926633834839, -1.3402682542800903, -0.7134848833084106, -0.701894998550415, -1.0073961019515991, -0.6340751051902771, -0.4590243101119995, -0.49621444940567017, -0.6373010277748108, -0.7763648629188538, -0.47112977504730225, -1.0897064208984375, -0.9594708681106567, -0.7132139205932617, -0.790428876876831, -1.1398277282714844, -0.674225926399231, -0.9597739577293396, -0.5497419834136963, -0.5842824578285217, -0.6591750383377075, -1.0207761526107788, -0.9755038022994995, -1.040980339050293, -0.8646412491798401, -0.5521842837333679, -0.8978663086891174, -0.7428301572799683, -0.956731915473938, -0.9368041157722473, -0.527431309223175, -1.0799622535705566, -1.2212986946105957, -1.0126099586486816, -1.4393887519836426, -1.2362407445907593, -0.9829638004302979, -0.7885636687278748, -0.8215633630752563, -0.7952337265014648, -0.7144397497177124, -0.8267048597335815, -1.462038278579712, -1.0707945823669434, -0.5634745955467224, -1.2389955520629883, -0.4793655574321747, -0.6090569496154785, -0.758897602558136, -0.6340252757072449, -0.5668566226959229, -0.5200126767158508, -0.947785496711731, -0.8480425477027893, -0.6154211163520813, -1.023053526878357, -0.5521038174629211, -0.6456426978111267, -0.7896446585655212, -0.5361289381980896, -0.9719507098197937, -0.558154821395874, -0.6642434597015381, -0.9225637912750244, -0.770451009273529, -0.47272011637687683, -1.1053353548049927, -1.1223323345184326, -0.7292974591255188, -0.597022533416748, -0.9220907688140869, -0.8882831931114197, -0.6023935079574585, -0.690562903881073, -0.7645246386528015, -0.46540892124176025, -0.2642049789428711, -0.6805559992790222, -0.8639727830886841, -0.9087894558906555, -0.08906878530979156, -0.6182591319084167, -0.6441025137901306, -0.37827345728874207, -0.7979652285575867, -1.2592817544937134, -1.149977445602417, -0.3673032522201538, -1.4787400960922241, -1.2210725545883179, -0.8160164952278137, -1.3798052072525024, -0.8956426978111267, -0.9788376092910767, -0.8858960270881653, -0.8098262548446655, -0.7467504143714905, -0.41795387864112854, -0.49240514636039734, -1.0267395973205566, -0.5863782167434692, -0.4714738428592682, -1.06979238986969, -1.1648142337799072, -0.9878064393997192, -0.9967689514160156], "epoch_fa_smiles": ["Cc1nccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)n1", "O=C(Cc1ccc(C2CCCCC2)cc1)Nc1ncncc1F", "Cc1nnc(-c2ccc(C(=O)Nc3nnc(Cl)s3)cc2)s1", "C[C@@H]1CN(c2ccc(NC(=O)[C@@H]3CCCCO3)cn2)CCCO1", "Cc1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)s1", "O=C(Cc1ccc(Cl)cn1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "CN1CCN(C(=O)[C@H](c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1", "Cc1nnc(N2CC[C@@H](NC(=O)Cc3ccccn3)C2)s1", "Cc1nc(C(=O)Nc2ccc(-c3nn[n-]n3)nc2)sc1C", "Fc1cc(Cl)ccc1Nc1ncccn1", "O=C(O)Cc1ccc(NC(=O)Cc2ccncc2)cc1", "Cc1ccc(N2CCN(C(=O)Cc3ccc(Cl)cc3)C[C@H]2C)nc1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "O=C(Nc1ccc(-c2nc3ncccc3s2)cc1)c1nn[n-]n1", "Cc1cccc(NC(=O)c2nnc(-c3nnc(C)s3)s2)c1", "NC(=O)c1ccccc1C(=O)N1CCN(c2nncs2)CC1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)nc1", "O=C(CCc1ccc(Cl)cc1)NCc1ccc(F)cc1F", "COc1ccnc(NC(=O)Cc2ccc3c(c2)CCO3)c1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)C1CCCCC1", "C[NH+]1CC[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2[NH+]2CCCCCC2)nn1", "Cc1nnc([C@@H]2CCC[C@@H]2NC(=O)c2ccc(Br)cc2)s1", "Cc1nc(C)c2sc(C(=O)NCC3CCCCC3)nnc1-2", "Cn1cnnc1CN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1", "Cc1nsc(N2CC[C@H](NC(=O)c3ccc(Cl)nc3)C2)n1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ncc(Cl)cc1Cl", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NCC1CC(c2ncsn2)C1)c1nncs1", "O=C(Cc1ccccn1)Nc1nccnc1-c1ccccc1F", "C[C@@H](C(=O)NCc1cc(Cl)ccc1Cl)c1ccc(Cl)cc1", "Cc1nnc(CC(=O)Nc2nnc(-c3ccccc3)s2)s1", "CC(=O)N1CCC[C@H](NC(=O)Cc2ccc(Cl)nc2)C1", "O=C(c1nccnc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C([C@@H]1CCCCO1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NC1CCN(c2ccccn2)CC1)c1ncc(Cl)cc1Cl", "Cc1cnc(N2CCC[C@@H](NC(=O)c3cccnc3Cl)C2)cn1", "Cc1nc(CNC(=O)Cc2ccc(Cl)cc2)sc1C", "O=C(Cc1ccc(F)cc1)NCc1nc2cnccc2s1", "Cc1nc(-c2ccc(NC(=O)CC3CCSC3)cc2)n[nH]1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "O=C(NC1CCN(c2ccnc(Cl)n2)CC1)c1ccc(Cl)nc1", "C[C@@H]1CCCC[NH+]1C(C)(C)CNC(=O)c1ccc(Cl)nc1", "O=C(NC1CCN(c2ccncn2)CC1)c1ccc(Cl)cc1Cl", "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)nn1", "COc1cnc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)nc1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(CC1CCCCC1)N1CCN(Cc2ccc(Cl)nc2)CC1", "CC1(C)C[C@H]([NH+]2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)CCO1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "Cc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)nn1", "CCc1ccc(CNC(=O)c2nnc(C)s2)cc1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "Cc1nsc(CC(=O)Nc2nnc(-c3ccccc3)s2)n1", "Cc1nnc(N2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2)s1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC[C@@H]3C)nn2)cn1", "O=C(Nc1nc2ccccc2s1)N1CCC[C@H](c2nn[n-]n2)C1", "CCc1ccc(C(=O)N2CCC(c3ncc(Cl)cn3)CC2)cc1", "CC(C)(C)C(=O)NCc1ccc(N2CCCC2=O)cc1", "O=C(CN1CCCCC1=O)Nc1nnc(-c2ccccc2)s1", "Cc1nnc(NC(=O)N2CCC[C@@H](c3nnc(C)s3)C2)s1", "CS(=O)(=O)N1CC[C@H](NC(=O)c2ccc(Cl)nc2)C1", "O=C(c1ncc(Cl)cc1Cl)N1CCC[C@H](Nc2ncccn2)C1", "O=C([C@H]1CCCN1c1nccs1)N1CCC[C@@H](c2nn[n-]n2)C1", "O=C(NCc1ccc(Cl)cn1)c1cnn2ccc(Cl)cc12", "O=C(c1cc(Cl)ccc1Cl)N1CCN(Cc2ncccn2)CC1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC[C@@H]1c1nnns1", "Cc1nnc(-c2ccc(NC(=O)c3nnc(C)s3)cc2)o1", "CC(C)C(=O)N1CCC(NC(=O)c2ncc(Cl)s2)CC1", "Cc1nnn(-c2cccc(Cl)c2)c1NC(=O)c1nncs1", "CSc1ccc(C(=O)N2CCC[C@H](c3ccc(F)cc3)C2)cc1", "Cn1ccnc1C(=O)NC1CCCN(c2ccc(Cl)cc2Cl)C1", "Cc1nc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)sc1C", "C[C@@H]1CN(C(=O)[C@@H]2CCC[NH2+]C2)CC[C@H]1Nc1ccc(Cl)nc1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)nc1", "Cn1nncc1C(=O)Nc1ccc(N2CCNC(=O)C2)cc1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)s1", "Cc1scnc1C(=O)NC[C@@H]1C[C@H]1c1nncs1", "CC(C)c1nc2ccc(NC(=O)Cc3nncs3)cc2[nH]1", "Cc1ccc(N2CCN(C(=O)Cc3cc(Cl)cc(Cl)c3)CC2)nn1", "C[C@H](NC(=O)COc1ccc(Cl)c(Cl)c1)C(N)=O", "O=C(Cc1ccccc1Cl)N1CCN(Cc2ccccn2)CC1", "Cn1nc2cc(C(=O)NCc3ccc(Cl)cc3)cnc2n1", "Cc1cnc(N2CCCC[C@H]2C(=O)Nc2ncccn2)c(C)n1", "COc1ccc(C2CCN(C(=O)c3cnc(C)nc3)CC2)cc1", "O=C(c1ccc(Cl)nc1)N1CCN(C(=O)c2cccs2)CC1", "Cn1ncc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)n1", "Cc1cnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1cc(NC(=O)c2csc(C)c2)cc(-c2nn[n-]n2)n1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1cccnc1NC(=O)[C@H]1CCN(c2ncnc(Cl)c2Cl)C1", "Cc1ccc(-c2nnc(NC(=O)c3cnc(C)s3)s2)cc1", "O=C(NC1CN(c2ccc(Cl)cc2)C1)c1ccc(Cl)nc1", "Cn1cc(-c2nnc(NC(=O)c3ccc(F)cc3)s2)cn1", "O=C(Cc1nc2ccc(Cl)cc2s1)Nc1nc2ccc(Cl)cc2s1", "CC(C)(C(=O)Nc1ccc2c(c1)CCC2)c1nc2ccccc2s1", "Cc1nnc(NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)s1", "Cc1nnc(C)c(SCC(=O)Nc2cc(Cl)ccc2Cl)n1", "COc1cccc(CC(=O)Nc2nc3sc(C)nc3s2)c1", "CC(=O)c1ccc(NC(=O)Cc2ccc(Cl)nc2)cc1", "O=C(Cc1nccs1)N1CCN(C(=O)c2cccnc2)CC1", "O=C(Cc1cc(Cl)cc(Cl)c1)N1CCN(c2ncc(Cl)cn2)CC1", "O=C(Cc1ccccc1)N[C@H]1CCCN(c2ccccn2)CC1", "O=C(Cc1ccc(F)cc1)NC1CN(c2ncccn2)C1", "Cc1cc(C(=O)NC2CCN(c3nnc(C)s3)CC2)on1", "O=C(Nc1ccc(Cl)nc1)NC1CCOC2(CCCC2)C1", "O=C(Cc1ccc(Cl)cc1Cl)NC1CC[NH+](C2CC2)CC1", "O=C(Cc1nc2cccnc2s1)NCc1cccc(F)c1", "Cc1nsc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@@H]1CCc2nncn2C1", "Cn1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cn1", "O=C(N[C@H]1CCN(c2ncccc2Cl)C1)c1ccc(Cl)cc1Cl", "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc2nnnn2c1", "Cc1ccc(C(=O)NC[C@H](C)Cc2ccc(Cl)cc2)nn1", "Cc1nnc(-c2csc(C(=O)Nc3ccc(Cl)cc3)n2)s1", "Cc1nnc(N2CCC(NC(=O)c3ncc(Cl)s3)CC2)s1", "Cc1csc(CNC(=O)[C@@H](CC(C)C)c2cccnc2)n1", "Cc1cccc(NC(=O)C(=O)Nc2cnc(Cl)nc2)c1", "Cc1cccnc1N1CCC(NC(=O)Cc2ncccn2)CC1", "Cc1cnc(CC(=O)Nc2cnc(N3CCCC3)nc2)s1"], "t_gen": 35.251, "t_surrogate": 0.0, "t_oracle": 35.251, "t_ddpp": 4.1, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1175, "cumulative_ddpp_steps": 2350, "wall_sec": 1873.471, "elapsed_sec": 39.351}
{"epoch": 47, "f_star": 0.14054182171821594, "n_oracle_calls": 5952, "epoch_fa_scores": [-0.7683824896812439, -1.9791747331619263, -1.312126636505127, -1.100311279296875, -0.366567462682724, -1.1020293235778809, -1.894109845161438, -1.6695990562438965, -0.8422680497169495, -0.20492562651634216, -0.4882930517196655, -0.6740670204162598, -0.2376609444618225, -0.33558958768844604, -1.1331640481948853, -0.8057294487953186, -0.8070955872535706, -0.4226047992706299, -0.9031961560249329, -0.564711332321167, -1.023945689201355, -0.49683627486228943, -0.7394319772720337, -0.6094121336936951, -0.8118451833724976, -0.28857025504112244, -2.216959238052368, -1.8733305931091309, -1.0185003280639648, -0.8008376359939575, -0.6376360654830933, -1.1175129413604736, -0.5028687119483948, -0.8685034513473511, -1.2557082176208496, -0.5148733854293823, -0.9703467488288879, -1.032246470451355, -0.408261239528656, -0.45606884360313416, -1.3255048990249634, -0.555608868598938, -0.5476792454719543, -0.6944166421890259, -0.5188059210777283, -1.9181026220321655, -0.7829426527023315, -1.7786216735839844, -1.2855699062347412, -0.7714180946350098, -0.48021000623703003, -0.7057079672813416, -0.7607320547103882, -0.8112785220146179, -0.7146618962287903, -0.7204768061637878, -0.857636570930481, -0.6576042175292969, -1.5641405582427979, -1.648255467414856, -0.7107923626899719, -0.1956530213356018, -0.7930746078491211, -0.9869023561477661, -0.8627156019210815, -0.8057377338409424, -0.7363366484642029, -0.7653099894523621, -0.6923477649688721, -0.7792738676071167, -0.8350957036018372, -0.7892783880233765, -0.5599803924560547, -0.8032584190368652, -0.49597668647766113, -0.5956813097000122, -0.8327857255935669, -1.0800175666809082, -0.5104466676712036, -1.4465808868408203, -0.4612022042274475, -0.6404195427894592, -0.5149810910224915, -0.5736521482467651, -0.42233893275260925, -0.5597853660583496, -1.3216577768325806, -1.32168447971344, -1.5419135093688965, -1.3753609657287598, -1.815002202987671, -0.7893343567848206, -0.7680773138999939, -0.6224870085716248, -0.7144590020179749, -0.6345353722572327, -1.3398996591567993, -0.8055967688560486, -1.8733291625976562, -1.573105812072754, -0.9486961364746094, -0.5780338644981384, -0.7939442992210388, -0.6347209215164185, -1.0182969570159912, -1.040880560874939, -0.6201592683792114, -0.6573071479797363, -0.8795114159584045, -0.8019781112670898, -0.45389649271965027, -0.4673400819301605, -0.9036582708358765, -0.4205076992511749, -0.7462783455848694, -1.0048680305480957, -0.7386649250984192, -0.45122697949409485, -0.7091779708862305, -0.8472059369087219, -0.520307719707489, -0.5266768932342529, -0.609771192073822, -0.9914461970329285], "epoch_fa_smiles": ["Cc1nnc(NC(=O)[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "c1ccc2c(c1)CCC2", "CC(C)(C)CC(=O)NC[C@H]1CCCN(c2ncccn2)C1", "O=C(NCc1ccc2c(c1)OCCO2)c1ccc(Cl)nc1", "Cc1nc(CNC(=O)c2cc(N)ccc2Cl)c2ccccc2n1", "O=C(N[C@H]1CCCN1c1ccccn1)c1cn2ccccc2[nH+]1", "c1ccc(Cc2ccccc2)cc1", "O=CNc1nc(-c2cccs2)ns1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccn3)C2)c(C)n1", "Cc1cc(-c2ccc(Cl)cc2Cl)nc(NCc2nn[n-]n2)n1", "Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Fc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "Cc1nc(-c2nn[n-]n2)ccc1NC(=O)c1ccc(Cl)cc1Cl", "Cc1cccnc1NC(=O)c1nnn(-c2ccc(Cl)cc2Cl)n1", "CN1CCN(c2ccc(NC(=O)c3ccccn3)cc2)C1=O", "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2Cl)nn1", "Cc1nnc(NC(=O)N2CC[NH+]([C@@H]3CC[C@@H](C)C3)CC2)s1", "Cn1nnnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1nsc(N2CCC(NC(=O)[C@H]3CC34CCC4)CC2)n1", "Cc1nnc(NC(=O)c2cccc(-c3nnc(C)s3)c2)s1", "Cc1ncc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1ncccn1", "Cn1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cn1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "O=C(NCC1=Cc2ccccc2C1)Nc1ncc(F)cc1Cl", "Cc1cc(NC(=O)Cc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc2n1", "c1ccccc1", "COc1ccccc1C(N)=O", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "CC1CCN(c2ccc(NC(=O)c3ccncc3F)cn2)CC1", "Nc1ccc(C(=O)Nc2nccnc2-c2ccccn2)c(Cl)c1", "Cc1nccnc1NC(=O)C[NH+]1CCC[C@@H](c2ccccc2)C1", "O=C(Nc1ccc2nsnc2n1)c1nnc(-c2ccccc2)s1", "CC(=O)[C@@H]1CCCN(C(=O)c2cccc(-c3nn[n-]n3)c2)C1", "Cc1cccc(NC(=O)Nc2ccc3c(c2)CCC[Se]3)c1", "Cc1nccnc1NC(=O)C1CCN(c2ncc(Cl)cn2)CC1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "Cn1cc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)cn1", "Cc1cnc(C(=O)NCc2nc3c(s2)CCCC3)c(C)n1", "Cc1nnc(-c2nsc(NC(=O)c3ccc(Cl)cc3)n2)s1", "C#CCN=C(O)Cc1ccc(C(=O)NCC(F)(F)F)cc1", "O=C(N[C@@H]1CCN(c2nccs2)C1=O)c1ccc(Cl)cc1Cl", "Cc1ccc(C(=O)N2CC[NH+](C[C@@H]3CCc4ccc(F)cc43)CC2)cn1", "Cc1nnc(CNC(=O)C[C@@H]2CCc3ccc(Cl)cc32)s1", "Fc1ccccc1-c1nnc(N2CCOCC2)n1CC1=Cc2ccccc2C1", "CCNCCOCc1ccccc1", "CCNNc1nc(CNC(=O)c2ccc(Cl)cc2)sc1C", "O=CNCc1ccc(I)cc1", "CC(C)C(=O)NCc1ccc(N2C[C@@H](C)O[C@@H](C)C2)nc1", "Nc1ccc(NC(=O)c2ccc(N3CCOCC3)nn2)c(Cl)c1", "Cc1sc(-c2ccncc2)nc1C(=O)Nc1ccc(Cl)cc1Cl", "Cc1ccc(C(=O)Nc2ccnn2-c2nnc(C)s2)nn1", "Cc1nccnc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cn1", "Cc1nccnc1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(Nc1cccc(-c2nc3ncccc3s2)c1)c1nn[n-]n1", "Cc1ncc(C(=O)Nc2ccnc(N3CCCCCC3)n2)cn1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1)c1cc(Cl)ns1", "CCc1cc2ccccc2nc1C(=O)O", "COc1nc2ccc(Cl)cc2[nH]1", "O=C(NC1CCN(c2cc(Cl)ccc2Cl)CC1)C1CC[NH2+]CC1", "CC1CCCCC1NC(=O)c1nnc(-c2ccc(Cl)cc2Cl)s1", "Cc1ccc(NC(=O)c2nnc(-c3cnn(C)c3)s2)nc1", "Cc1cc(NC(=O)c2ccc(C(=O)[O-])nc2)ccc1Cl", "Cc1ccc(C(=O)NC2CC(c3ccc(Cl)cn3)C2)nn1", "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2Cl)nn1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccccn1", "Cc1nnc(N2CC[C@@H](NC(=O)[C@@H]3CCC[C@@H](C)C3)C2)s1", "Nc1nccnc1NC(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "Cc1ncc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)n1", "Cc1cnc(C(=O)Nc2ccnn2-c2ccc(Cl)nc2)s1", "C[NH+]1CCN(c2ccc(C(=O)Nc3nccnc3F)cc2)CC1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cn1nc(C(=O)Nc2ccc(Cl)nc2)cc1N1CCCC1", "O=C(Nc1ccc(Cl)cn1)c1cc(C(F)(F)F)ncc1Cl", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "Cc1csc(-c2nnc(NC(=O)Cc3ccccn3)s2)n1", "O=C(Cc1ccccn1)N[C@@H]1CCCN(c2ccccc2Cl)C1", "O=C(c1ccc(F)cn1)N1CC[NH+](C[C@@H]2CCc3ccc(F)cc32)CC1", "CCc1nc2ccc(Cl)cc2s1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(N2CCC[C@H](NC(=O)c3ccc(Cl)s3)C2)s1", "Cc1nc(C(=O)N2CCN(CC3=Cc4ccc(Cl)cc4C3)CC2)n[nH]1", "Cc1ccc(C(=O)N2CCN(C[C@H]3CCc4ccc(Cl)cc43)CC2)cc1", "O=C(NCC1=Cc2ccc(F)cc2C1)c1ccc2ccc(Cl)cc2n1", "Cc1cc(C(=O)N2CC[NH+](CC3=Cc4ccc(Cl)cc4C3)CC2)n[nH]1", "CCc1nc2ccc(Cl)cc2s1", "CCc1nc2ccc(Cl)cc2s1", "CCc1nc2ccccc2n1CC", "Fc1ccc(-c2nnc(S)s2)cc1", "NC(=O)c1nccnc1N", "O=C(c1ccc(Cl)cc1F)N1CCC[C@@H](Nc2ncccn2)C1", "Cc1nnc(N2CCCC(NC(=O)c3cnn(C)c3)C2)s1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl", "Nc1ccc(Cl)cc1C(=O)NC1CCN(c2cccnn2)CC1", "O=C(Nc1ncc(Cl)cc1F)c1ccc(-c2ncccn2)cc1", "O=C(Cc1ccccn1)Nc1ccc(N2CCNC2=O)cc1", "Cc1ccnc(NC(=O)c2ccc(N3CCOCC3)c(Cl)c2)n1", "COc1ccccc1C(N)=O", "C[C@H](CN)C(=O)N1CC[NH+](Cc2ccccc2)CC1", "O=C(Cc1nccnc1Cl)NC1CCN(c2ccccc2)CC1", "C[C@H](Sc1ncc(Cl)cn1)C(=O)Nc1ccc(Cl)cc1Cl", "Cn1cc(C(=O)Nc2nnc(-c3ccccc3Cl)s2)cn1", "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(Cl)cn3)C2)s1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "O=C(CNC(=O)c1ccc(Cl)nc1)c1ccc(Cl)cc1", "Cc1nnc(N2CCC[C@H]2C(=O)Nc2cncc(Br)c2)s1", "O=C(Nc1cccc(N2CCOCC2)n1)c1ncc(Cl)cc1Cl", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "C[C@H]1C[NH+](C)CCN1C(=O)Nc1ccc(-c2ncnn2C)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)nc3)s2)cs1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "O=C(NC1CCN(c2ncc(Cl)cn2)CC1)c1nccnc1Cl", "Cc1cc(NC(=O)c2ccc(Cl)cn2)n(-c2nccs2)n1", "O=C([C@@H]1CC[C@@H](F)C1)N1CC[C@@H](Cc2ccc(Cl)cc2)C1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccncn1", "Cn1nnnc1-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1", "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ncccn2)CC1", "Cc1noc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2Cl)n1", "O=C(NC1CCN(c2ccccn2)CC1)c1ncc(Cl)nc1Cl", "O=C(NC1CCCCC1)c1nnc(-c2nc3ccccc3s2)s1", "O=C(c1ccc(Cl)cc1Cl)N1CCC[C@@H](Nc2ccncn2)C1", "Cc1ccnc(NC(=O)N2CCCN(c3ccccn3)CC2)n1"], "t_gen": 35.185, "t_surrogate": 0.0, "t_oracle": 35.185, "t_ddpp": 4.346, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1200, "cumulative_ddpp_steps": 2400, "wall_sec": 1913.002, "elapsed_sec": 39.531}
{"epoch": 48, "f_star": 0.1528325080871582, "n_oracle_calls": 6076, "epoch_fa_scores": [-0.6309720873832703, -1.085105061531067, -1.0005552768707275, -0.6397053599357605, -0.7567458748817444, -0.664741039276123, -0.8433606028556824, -0.6042652130126953, -0.6500477194786072, -0.7047948241233826, -0.9140763878822327, -1.2048146724700928, -0.9012539982795715, -0.47407424449920654, -1.2403277158737183, -0.4538889229297638, -0.6103855967521667, -0.847906768321991, -1.1828590631484985, -0.4633312225341797, -0.8752090334892273, -1.2082637548446655, -0.6034467220306396, -0.5820906758308411, -1.1153438091278076, -0.8425763845443726, -1.0022839307785034, -0.9899634718894958, -0.5439589023590088, -0.8035001754760742, -1.116313099861145, -1.1000748872756958, -0.7631852030754089, -0.395900160074234, -0.8448398113250732, -0.4232085645198822, -0.782638430595398, -0.642903745174408, -1.0100740194320679, -0.7589923143386841, -0.7468352317810059, -0.7946500778198242, -0.7937407493591309, -0.8126192092895508, -0.513519287109375, -0.9838752150535583, -0.6120166778564453, -0.63580322265625, -1.265937328338623, -0.6695424914360046, -0.9265661835670471, -0.6092696189880371, -1.2656009197235107, -0.8071147799491882, -0.8191914558410645, -0.46833035349845886, -0.814536452293396, -0.6400559544563293, -0.7608537673950195, -0.6773679852485657, -0.5900959968566895, -0.572718620300293, -0.7293967604637146, -0.6039133071899414, -0.572286069393158, -0.8255545496940613, -0.5026451945304871, -1.023740291595459, -0.5920965075492859, -0.809259831905365, -0.5730700492858887, -1.428747534751892, -1.0695092678070068, -0.8461918830871582, -1.5876725912094116, -1.2756494283676147, -0.5220794677734375, -0.3274066746234894, -0.882112443447113, -0.9585203528404236, -0.6831784248352051, -0.6688079237937927, -0.9735558032989502, -1.5789613723754883, -0.5877006649971008, -0.9779184460639954, -0.692256510257721, -0.565127968788147, -0.6640363931655884, -0.875332236289978, -0.26953649520874023, -0.8097039461135864, -0.8775627017021179, -0.9476062059402466, -0.8295037150382996, -0.7680253982543945, -0.44392240047454834, -0.98757404088974, -0.8084310293197632, -0.8829084634780884, -1.2315917015075684, -0.9755899310112, -0.5614173412322998, -0.6816701292991638, -0.7533205151557922, -0.742121160030365, -0.7596560716629028, -1.6562310457229614, -0.8620704412460327, -0.8837124705314636, -1.909883975982666, -0.7621285319328308, -0.5952182412147522, -0.7565062046051025, -0.7590726613998413, -0.8397783637046814, -1.169118881225586, -0.6428773403167725, -0.8176818490028381, -0.9130393266677856, -0.813888669013977, 0.1528325080871582, -0.9126465320587158, -0.7807493209838867], "epoch_fa_smiles": ["CN(Cc1ccc(Cl)cc1)c1nnc(-c2ccc(Br)cc2)s1", "Cc1ccc(C(=O)NC2CCN(CCC(C)C)CC2)nn1", "Cc1ccc(NC(=O)c2cncc(N3CC[NH+](C)CC3)c2)nc1", "CCCc1nnc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nn1", "Cc1nnc(CC(=O)Nc2nnc(C3CCCCC3)s2)s1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Clc1ccc(-c2nncc(NCc3ccccn3)n2)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "CCc1nnc(CNC(=O)c2nccc(C)n2)s1", "C1CCC(c2nnc(CNCC3CCCN3)s2)CC1", "CC(=O)[C@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C1", "Cc1nnc(NC(=O)N2CCC[C@@H](c3nnc(C)s3)C2)s1", "O=C(N[C@H]1CC=CCC1)N1CCC[C@@H](c2ccc(F)cc2)C1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(CN2CCN(C(=O)c3ccc(Cl)s3)CC2)s1", "O=C(c1cc(F)ccc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "C[NH+]1CCN(c2cncc(C(=O)NC3CCCCCC3)c2)CC1", "Cc1ccccc1-c1nnc(NC(=O)c2cc(Cl)ccc2Cl)s1", "Cc1cc(NC(=O)C2CCN(C(=O)[O-])CC2)nc(C)n1", "CC(C)(CO)NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)o2)cc1", "C[NH+]1CCN(c2cncc(NCc3ccc(F)cc3)n2)CC1", "CC(C)N1CCC[C@H](c2nc(Cc3ccc(Cl)cc3)no2)C1", "COC(=O)C1CCN(C(=O)c2ccc3c(c2)CCCC3)CC1", "C[NH+]1CCC(CNC(=O)c2c[nH]c3ccc(Cl)cc23)CC1", "Cc1c(C(=O)N2CCC[C@@H](C[NH3+])C2)nnn1-c1ccc(Cl)cc1", "Cc1cc(C)nc(SCc2nnc(-c3ccccc3C)o2)n1", "c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)s2)cc1", "CN1CCC[NH+](Cc2noc(Cc3cccc(Cl)c3)n2)CC1", "Cc1ccnc(N2CCN(C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)n1", "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(F)c(C)c3)CC2)n1", "Cc1cc(I)ccc1C(=O)N1CCC(Oc2ncccn2)CC1", "Cc1nccnc1C(=O)N1CCC(c2nnc(C(C)C)s2)CC1", "O=C(Nc1cnc(Cl)cn1)C1CC[NH+](CC(F)(F)F)CC1", "Cc1ccc(NC(=O)N2CCC(c3nccnc3C)CC2)nn1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "Cn1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cn1", "O=C([O-])[C@@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)nc2)C1", "Cc1nccnc1N1CCCN(C(=O)N[C@@H]2CCC[C@H]2C)CC1", "O=C(c1ccc(C2CC2)nn1)N1CC[NH+](C2CCCCC2)CC1", "Cc1nnc(C[NH+]2CCN(C(=O)c3cnc(Cl)s3)CC2)s1", "CC(C1CCN(C(=O)c2cccc(Cl)c2)CC1)N1CCOCC1", "O=C(Nc1ccc(Cl)cc1Cl)c1cncc(N2CCCCC2)n1", "O=C(Nc1nc2ncccc2s1)N1CC[C@H](C(F)(F)F)C1", "Cc1cccc(C(=O)N2CCC[C@@H](Oc3ccncc3C)C2)c1", "Cc1ccc(C(=O)N2CCC[C@@H](Oc3nccnc3Cl)C2)nn1", "CCC(=O)N1CCC(C(=O)Nc2nc3ccccc3s2)CC1", "O=C(NC1CCN(c2nccnc2O)CC1)c1ccc(Cl)nn1", "Cn1cc([C@@]2(C)CCN(C(=O)NC3CCCCC3)C2)cn1", "Cc1nnccc1C(=O)N[C@@]1(C)CCN(c2ccccc2Cl)C1", "O=C(Nc1ccnc(N2CCOCC2)n1)c1cc(Cl)ccc1F", "Cc1nnc(NC(=O)[C@@H]2CCCN(c3nnc(C)s3)C2)s1", "Nc1nc(Cl)ccc1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1", "CN(Cc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(F)cc1", "CN1CCN(c2nccc(C(=O)Nc3ccccc3Cl)n2)CC1", "Cc1ccc(-c2nnc(C(=O)Nc3nnc(C)s3)s2)cc1", "Cc1nc(C)c(NC(=O)N2CCC[C@@H](c3nn[n-]n3)C2)s1", "Cc1ccc(C(=O)Nc2nnc(-c3nc(C)ns3)s2)cc1", "[NH3+]CC1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)nn2)CC1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1ccccn1", "Cc1ncc(C(=O)N2CCCC(Cc3nnc(C)s3)C2)s1", "O=C(C1CCCC1)N1CCN(c2nnc(C3CCCC3)s2)CC1", "CN(C(=O)N1CCC(c2nnnn2C)CC1)c1ccc(Cl)cc1", "O=C(c1ccc(C2CC2)cc1)N1CCN(c2ccccn2)CC1", "O=C(c1nccs1)N1CCC[C@H](c2nc(-c3nn[n-]n3)cs2)C1", "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2[nH]ncc2c1", "Cc1nsc(NC2CCN(C(=O)c3ccc(Cl)s3)CC2)n1", "CCS(=O)(=O)N1CCC(NC(=O)c2ccccc2F)CC1", "COc1cc(C(=O)N2CCC(c3ccc(O)cc3)CC2)ccn1", "O=C(c1ccc(Cl)cc1Cl)N1CCC[C@H](C[NH+]2CCOCC2)C1", "O=C(NC1CC1)N[C@H]1CC[C@@H](C2CCCC2)CC1", "CC1(C)CCCN(C(=O)NC2CCC(C(=O)[O-])CC2)C1", "CSc1ccnc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)n1", "Cc1nsc(N2CCC[C@H](C(=O)Nc3nnc(Cl)s3)C2)n1", "COc1ccc([C@@H]2CCCN(C(=O)c3ccc(Cl)nn3)C2)cc1", "CC(C)[NH+]1CCN(C2CCN(C(=O)c3ccccn3)CC2)CC1", "C[NH+]1CCN(c2cncc(NC(=O)c3cccnc3Cl)n2)CC1", "CC(C)c1ccccc1C(=O)N1CCC[C@@H](c2nnnn2C)C1", "CSc1cccc(CNC(=O)c2nnc(C)s2)n1", "COc1cccc(CNC(=O)c2csnc2C)c1", "Cc1ncoc1C(=O)N1CCC(Cc2ccc(Cl)cc2Cl)CC1", "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "Fc1ccc2nc(C[NH+]3CC[C@@H](Cc4nccs4)C3)sc2c1", "Clc1ccc(Cc2nc(Cc3ccc(Cl)cc3Cl)no2)nc1", "C[C@@H]1CC[C@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "CC(C)[NH+]1CCN(Cc2noc(-c3ccc(Cl)cc3)n2)CC1", "Cc1cc(C(=O)N2CCC(c3nnc4n3CCCCC4)CC2)ccc1F", "CC(C)(C)NC(=O)N1CCC(c2cc(Cl)cc(Cl)c2)CC1", "Cc1nnc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "O=C(Nc1nc2ccccc2s1)N1CC[C@@H]([NH+]2CCCCC2)C1", "O=C(Nc1nc2ccccc2s1)N1CC[C@@H](c2ncccn2)C1", "O=C(c1cccnc1)N1CCC[C@@H](Nc2ncc(Cl)nc2Cl)C1", "CC(C)[C@@H]1CCCN(C(=O)c2ccc(N3CCOCC3)cn2)C1", "O=C(Nc1cccc(-c2nn[n-]n2)n1)N1CCC(F)(F)C1", "Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)n2)c(F)c1", "Cc1cccc(N2CCN(C(=O)NC3CCCCCC3)CC2)n1", "O=C(c1ccccc1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "Clc1ccc(Cc2noc(Cc3ccc(Cl)cc3Cl)n2)nc1", "CC(C)c1nnc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "Cc1cccc(Cl)c1NC(=O)c1ccnc(N2CCOCC2)n1", "Cc1nsc(C[C@H]2CCN(C(=O)c3ccc(Cl)cn3)C2)n1", "O=C(c1cc(-c2cccs2)[nH]n1)N1CCC[C@@H](c2nn[n-]n2)C1", "O=C(O)c1nnc(-c2ccccc2)s1", "Cc1nccnc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "O=C(Nc1cc(Br)ccc1F)N1CCN(c2ccccn2)CC1", "O=C1NC[C@@H]2CCCN1C2", "Cc1ccc(C(=O)N2CCC[C@@H](Cc3ccccc3Cl)C2)nn1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ns1", "C[NH+]1CC[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "O=C(Nc1nnc(C2CCCCC2)s1)c1cc2ccccc2s1", "O=C(Nc1ccc(F)cc1Cl)c1ccncc1N1CCOCC1", "C[C@H]1CCCC[C@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "O=C(Nc1nc2ccccc2s1)N1CCC(c2nncs2)CC1", "COc1ncc(C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)C2)cn1", "COc1ccc([C@H]2CCCN(C(=O)c3ccc(C)nn3)C2)cc1", "CC(=O)c1ccc(C(=O)N2CCN(c3nncs3)CC2)cn1", "N#CC1CCC(C(=O)N2CCN(c3nc(Cl)c(Cl)cc3Cl)CC2)CC1", "CC1CCCCN1C(=O)C1(C)CCN(C(=O)c2ccns2)C1", "Cc1ccnc(N2CCC(NC(=O)c3ncccc3C)CC2)n1"], "t_gen": 35.706, "t_surrogate": 0.0, "t_oracle": 35.706, "t_ddpp": 4.497, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1225, "cumulative_ddpp_steps": 2450, "wall_sec": 1953.206, "elapsed_sec": 40.203}
{"epoch": 49, "f_star": 0.1528325080871582, "n_oracle_calls": 6200, "epoch_fa_scores": [-0.7557366490364075, -0.9964365363121033, -1.5014734268188477, -0.8637902736663818, -1.2471203804016113, -0.7643069624900818, -1.228790044784546, -1.502851963043213, -0.45549413561820984, -0.6556153297424316, -1.144220232963562, -0.5754501819610596, -0.5636423230171204, -0.4913704991340637, -0.46596622467041016, -0.9394951462745667, -0.6986228227615356, -0.9941131472587585, -0.8275955319404602, -1.0498850345611572, -1.0826470851898193, -0.8302876353263855, -1.0895206928253174, -1.2169790267944336, -0.5954532027244568, -0.5509170293807983, -0.7364547252655029, -0.568474531173706, -0.6964871287345886, -0.7642478346824646, -1.0077077150344849, -0.8051328063011169, -0.8666593432426453, -1.1729804277420044, -1.2077196836471558, -0.8987575769424438, -0.6105203032493591, -0.35929861664772034, -0.6554712057113647, -0.7574997544288635, -0.6031091213226318, -0.8963016867637634, -0.6313088536262512, -0.9390393495559692, -0.5204649567604065, -0.7238296866416931, -0.5107153058052063, -0.7644343376159668, -0.6581577658653259, -1.8737539052963257, -0.7239599227905273, -0.7974679470062256, -0.7873547077178955, -0.97275710105896, -0.974298894405365, -1.6406936645507812, -0.8000251054763794, -0.5881979465484619, -0.8559736609458923, -0.724942684173584, -0.8493054509162903, -0.30935734510421753, -0.7985462546348572, -0.4938850998878479, -0.6808494329452515, -0.7416617274284363, -1.1273236274719238, -0.7366457581520081, -0.5599568486213684, -0.4893622398376465, -0.8112832903862, -0.45656803250312805, -1.1118175983428955, -0.716690182685852, -0.8439176082611084, -0.8642383217811584, -1.0574111938476562, -0.705040693283081, -1.335647702217102, -0.6915003657341003, -0.9778009057044983, -1.0114203691482544, -0.9408755302429199, -1.1674035787582397, -0.89382004737854, -0.727671205997467, -0.769316554069519, -0.9398518204689026, -1.0283701419830322, -0.6347816586494446, -0.5750488638877869, -0.6755696535110474, -1.3664913177490234, -1.3105038404464722, -0.8481469750404358, -1.31246817111969, -1.0698785781860352, -0.8079404830932617, -0.7601509094238281, -1.5774924755096436, -0.8756541013717651, -0.8549790978431702, -1.0166624784469604, -1.0288550853729248, -0.7276638746261597, -0.7595931887626648, -0.623062252998352, -0.723659336566925, -0.6997662782669067, -0.7825447916984558, -0.4706929922103882, -0.9530828595161438, -1.6274168491363525, -0.713347315788269, -0.6918767690658569, -0.9557387232780457, -1.2759772539138794, -1.0125043392181396, -1.629309892654419, -0.6597767472267151, -0.9306122064590454, -0.7643331289291382, -0.8850414156913757, -0.3148772120475769], "epoch_fa_smiles": ["Cc1nnc(C[NH+]2CCC[C@H]2C(=O)N2CCC[C@H](C)C2)s1", "O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)[C@H]1CCOC1", "O=C(CCCCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1", "Cn1ccc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)n1", "O=C(C[NH+]1CCc2ccccc21)NCc1ccc(Cl)cc1", "O=C(c1ccccn1)N1CCN(Cc2cc(Cl)ccc2Cl)CC1", "c1cncc(-c2csc(CNCc3nccs3)n2)c1", "Cc1nc(-c2cnc(C)s2)no1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1cc(CNC(=O)c2ccc3nc(C)nn3c2)n(C)n1", "O=C(NCC[NH+]1CCCCC1)Nc1nnc(Cl)s1", "Cc1ncnc(CC(=O)NCc2ccc(Cl)cc2Cl)c1C", "O=C(Nc1ncccc1-c1nn[n-]n1)c1nc2ccccc2s1", "Cc1nnc(C(=O)NC2CCN(c3nnc(C)s3)CC2)s1", "O=C(Nc1nc2cc(Cl)c(Cl)cc2s1)NC1CCCCC1", "[NH3+][C@H]1CCCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1nsc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)n1", "O=C(N[C@@H]1CCCC[C@@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(N[C@@H]1CC[NH+](C2CCCC2)C1)c1ccc(Cl)c(Cl)c1", "C[NH+]1CC[C@@H](NC(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2)C1", "Cc1ccc(C[C@H](O)CNC(=O)c2ccc(Cl)nn2)cc1", "O=C(N[C@H]1CCCC[C@H]1c1ccncc1)c1ccc(F)cc1F", "O=C1COc2ccc(C(=O)NCc3nncs3)cc2N1", "NC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)nc1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)nn1", "Cc1nnc(CNC(=O)c2cc(Cl)c(O)c(Cl)c2)s1", "O=C(NCc1nc2ccccc2s1)c1cc(F)ccc1F", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1ccc(Cl)s1", "O=C(Nc1ncccc1Cl)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1cc(Cl)nc(NC(=O)c2cccc(C3CCC3)c2)n1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "Cc1ccc(C(=O)NCc2nnc3ccc(Cl)cn23)nc1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ncccc2s1", "O=C(Nc1ccc(Cl)cc1Cl)N[C@@H]1CCS(=O)(=O)C1", "O=C(C[NH+]1CCN(c2ncccn2)CC1)Nc1ccc(Cl)cc1", "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "Cc1nnc(NC(=O)N[C@@H]2CCc3ccc(Cl)cc3C2)s1", "Cc1nc(CNC(=O)c2cc3cc(Br)ccc3s2)c(C)s1", "Cc1cnc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCC2", "Cc1cnc(C(=O)Nc2cccnc2Cl)c(-c2cccnc2)n1", "Cc1ccc(C(=O)NC2CCN(c3ncccn3)CC2)c(C)c1", "Cc1nnc(C(=O)Nc2cnnn2-c2ccc(Cl)cc2)s1", "Cc1cc(C(=O)Nc2cnnn2-c2ccc(Cl)cc2)n[nH]1", "O=C(c1ccccn1)N1CCCC[C@@H]1Cc1ncc(Cl)cc1Cl", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)cn1", "Cc1nn(C)cc1C(=O)N1CCC[C@@]2(CCC[C@@H](C(F)(F)F)C2)C1", "C[NH+]1CC[C@H](c2nnc(NC(=O)c3ccc(Cl)cc3)s2)C1", "Cc1nc(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)sc1C", "SCc1cccc(Cl)c1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2cccnc2)nc1", "Cc1nc(CC(=O)NCc2ccc(Cl)c(Cl)c2)n[nH]1", "Cc1nnc(CNC(=O)Cc2ccc(Cl)c(Br)c2)s1", "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "Cc1nnc(-c2ccc(NC(=O)c3ncc(C)s3)cc2)o1", "CC(=O)Nc1ccc(F)c(Br)c1", "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)nc1", "Cc1ccc(-c2nnc(NC(=O)c3nnc(C)s3)s2)cc1", "O=C(Nc1cccc(N2CCCC2=O)n1)c1ccc(Cl)cn1", "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3Cl)nn2)cn1", "O=C(NCc1nc2ccccc2s1)c1ccc(O)c(F)c1", "Cc1ccc(C(=O)NCCc2c(Cl)cc(Cl)cc2Cl)nn1", "Cc1ccc(C(=O)NCc2nnc3cc(Cl)ccn23)cn1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1csc(-c2nncs2)n1", "Cc1ncc(NC(=O)c2ccc(C(F)(F)F)cc2)c(C)n1", "Cc1ccc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)s1", "Cc1ccc(CNC(=O)c2ccc3c(c2)OCCO3)nn1", "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2s1", "Cc1nnc(NC(=O)c2csc(-c3cccc(Cl)c3)n2)s1", "O=C(Nc1cc(-c2nn[n-]n2)ccc1F)c1ccc(F)cc1F", "Cn1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cn1", "Cc1nnc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)s1", "c1ccc(-c2nsc(CNCc3ncns3)n2)cc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "Cc1csc(CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1", "O=C(NCc1cccc(F)c1)c1cc2ccc(Cl)cc2s1", "O=C(NCc1cncc(Cl)c1)c1ccc2c(c1)CC[NH2+]C2", "Cc1nnc(NC(=O)[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "CC(C)c1ccc(NC(=O)C(=O)N2CCCC2C)cc1", "Cc1nccnc1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2n1", "CC1(C)CCC[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1", "O=C(NCC1CC=CC1)c1c2n(c3ccccc13)CCCC2", "C[C@H]1CN(C(=O)C2CCCCC2)CC[NH+]1CC1CCCCCC1", "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccc(Cl)cn3)C2)cn1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nn1", "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "[NH3+][C@@H]1CCCC[C@H]1NC(=O)C1CCN(c2ccc(Cl)cc2)CC1", "Cc1ncc(NC(=O)c2ccc(CC(C)(C)C)cn2)cn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2nccnc2s1", "Cc1nc2ccc(C(=O)NCc3cncc(Cl)n3)cc2s1", "O=C(NCc1ncc2c(n1)CCCC2)c1ccc(Cl)cn1", "CN1CCCC2(CCC(CNC(=O)c3ncccn3)C2)C1", "O=C(Nc1cc(Cl)ccn1)N[C@@H]1CCC2(CC[NH2+]CC2)C1", "Cc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "CN1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "C[C@@H]1C[C@H](NC(=O)Cc2nc3ccccc3s2)C[C@H](C)O1", "Cc1nsc(SCC(=O)Nc2ccc3c(c2)CCCN3)n1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cn3)cc2[nH]1", "O=C(NCN1CCCCC1)Nc1ccc(Cl)cc1", "O=C(Nc1ccc2c(c1)CCCN2)Nc1ncc(Cl)cn1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)nn1", "Cn1cc(C(=O)N[C@H]2CCN(c3cccc(Cl)c3)C2)cn1", "Cc1ccc(CC(=O)NCc2nc3ccccc3s2)nc1", "O=C(NCc1nnc2ccccn12)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(Cl)cc1F)c1ccc(-c2ccccc2)nn1", "O=C(Nc1nccnc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3nccnc3Br)cc2)CC1", "Cc1cc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)ns1", "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)no1", "Cc1nnc(NC2CCN(C(=O)c3nnc(C)s3)CC2)s1", "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC[C@@H]1CCCCO1)N[C@@H]1CCC[C@@H](F)C1", "Cc1ccc(C(=O)NCc2nc3cccnc3s2)cc1Cl", "Cc1nnn(C)c1NC(=O)c1ccc(-c2nn[n-]n2)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cn1", "CC1(C)C[C@H](NC(=O)c2cn(C3CCCC3)nn2)CCO1", "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C(Cc1nccs1)Nc1ccc(F)cc1", "O=C(CCc1cnccn1)NCc1c(F)cc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(n1)CCCC2", "Cc1nccc(CNC(=O)c2cc3ccc(Cl)cc3[nH]2)n1", "O=C(NCc1ccc(F)cc1Cl)c1ccc2c(c1)CCN2", "O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccccc2Cl)n[nH]1"], "t_gen": 35.247, "t_surrogate": 0.0, "t_oracle": 35.247, "t_ddpp": 4.403, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1250, "cumulative_ddpp_steps": 2500, "wall_sec": 1992.857, "elapsed_sec": 39.65}
{"epoch": 50, "f_star": 0.1528325080871582, "n_oracle_calls": 6324, "epoch_fa_scores": [-0.6690516471862793, -0.37471452355384827, -0.8419978022575378, -1.0111794471740723, -0.595218300819397, -0.9917910099029541, -0.8109535574913025, -0.6217376589775085, -1.737687110900879, -1.1767739057540894, -0.7407795190811157, -0.7208443284034729, -0.6612486243247986, -0.9263299703598022, -0.852798581123352, -0.7118472456932068, -0.878311812877655, -0.9688385725021362, -0.7386816143989563, -1.0713322162628174, -0.6780725121498108, -0.8644977807998657, -0.9977278709411621, -1.1678575277328491, -0.2678017318248749, -0.7186824679374695, -1.1276168823242188, -0.6742085218429565, -0.6777040958404541, -0.6854327917098999, -0.8100668787956238, -0.7312651872634888, -0.45640936493873596, -0.6825070977210999, -0.9797245264053345, -1.1447303295135498, -0.9403702616691589, -0.7666833400726318, -0.6487429141998291, -0.9516016840934753, -0.6886910200119019, -1.0008219480514526, -0.6960350275039673, -0.884269654750824, -0.7110190391540527, -0.7374969124794006, -0.6005427241325378, -0.729145884513855, -0.6023205518722534, -0.7364755868911743, -1.275517463684082, -0.933793842792511, -1.2728159427642822, -0.8476824760437012, -0.6725402474403381, -0.36115920543670654, -1.104262113571167, -0.71009761095047, -0.6011990904808044, -0.7864110469818115, -0.7978500127792358, -1.512468934059143, -1.0747441053390503, -0.5211088061332703, -0.7035794258117676, -0.4874558746814728, -0.9494185447692871, -0.7500658631324768, -0.8448856472969055, -0.9580607414245605, -0.8234362006187439, -1.0650370121002197, -0.6485539674758911, -0.35317957401275635, -0.4651622474193573, -0.8611524105072021, -0.9047418236732483, -0.37763363122940063, -1.062981128692627, -1.2869921922683716, -0.9341845512390137, -0.289699524641037, -0.6379886865615845, -0.6754716038703918, -0.6891860961914062, -0.8395718932151794, -0.8488129377365112, -0.8697609901428223, -0.7053962349891663, -0.45686838030815125, -0.9098657369613647, -1.284267783164978, -0.8867292404174805, -0.6415145993232727, -0.6341727375984192, -0.7271841764450073, -1.342811942100525, -0.6757066249847412, -0.6558278799057007, -0.7675370573997498, -0.8189885020256042, -0.6779358386993408, -0.9896272420883179, -0.6742607951164246, -0.6788777709007263, -0.45753610134124756, -0.8744022250175476, -0.7880244851112366, -1.371028184890747, -0.36845630407333374, -0.8128283619880676, -0.4318525791168213, -0.7152854204177856, -0.9204615354537964, -0.892857015132904, -0.7990544438362122, -0.4056501090526581, -0.5467769503593445, -0.6930755376815796, -0.5426216125488281, -0.9136126041412354, -0.8873297572135925, -0.6928091645240784, -0.6583997011184692], "epoch_fa_smiles": ["Cc1ccc(CSc2nc(-c3ccc(Br)cc3)nn2C)nc1", "COc1cc(C(=O)Nc2c(F)cc(Cl)cc2Cl)ccc1Cl", "O=C(NCc1ccc(Cl)cc1)c1nnc2ccc(Cl)cn12", "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)ns1", "c1ccc(-c2noc(C[NH+]3CCC(c4ccccn4)CC3)n2)nc1", "Cc1noc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ncnc2sccc12", "O=CNCc1ccc(Cl)c(F)c1", "Cc1nc(CC(=O)NC[C@H](C)Cc2ccccc2)n(C)n1", "CC(C)Sc1ccc(-c2nnc(-c3cncc(Br)c3)o2)cc1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nsnc2c1", "Cc1nc(-c2ccc(NC(=O)c3cnc(C)s3)cc2)no1", "O=C(c1ccc(Cl)nc1)N1CC(Nc2ccc(F)cn2)C1", "COc1ccc(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1", "CCc1ccc(-c2noc(Cc3ccc(Cl)c(F)c3)n2)cc1", "COc1ccc(-c2nsc(C[NH+]3C[C@@H](C)O[C@@H](C)C3)n2)cc1", "Cc1nccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Nc1ccnc(NC(=O)C(=O)Nc2ccc(Cl)cc2)n1", "Cc1nn(C)cc1C(=O)N1CCN(Cc2ccccc2Cl)CC1", "O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1ccncc1Cl", "Cn1c(S)nnc1CC(=O)Nc1ccc(C(=O)[O-])cc1", "CN1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1nc2ccc(C(=O)Nc3nnc(C(C)C)s3)nc2s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2cnccn2n1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1nnc(NC(=O)[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "O=C(Nc1ccc(Cl)cc1Cl)c1cc(N2CCOCC2)ncn1", "Cc1ccc(C(=O)N[C@H]2CCCC[C@@H]2c2ccccc2Cl)nn1", "Cc1cc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)n[nH]1", "CC(C)c1nnc(-c2ccc(Sc3ccc(N)nn3)cc2)o1", "Clc1ccc(-n2nnc(NCc3ccc(Cl)cc3Cl)n2)cc1", "Cc1nnc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)s1", "C[C@H]1CCN(C(=O)Nc2ccnn2-c2cccc(Cl)c2)C1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1", "O=C(NC1CN(c2ccc(Cl)cn2)C1)c1ccc(F)cc1", "Cn1nc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)cc1Cl", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)o2)cc1", "Cc1cc(C)nc(CNc2ccc(N3CCOCC3)nc2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cc2ncccc2s1", "c1cncc(-c2ccc(-c3noc(Cc4ccncn4)n3)cc2)c1", "CCc1nc(C)cnc1N1CCN(C(=O)C2CCCCC2)CC1", "COc1ccc(C(=O)Nc2nc3c(s2)CC[NH+](C)C3)cc1", "Cc1csc(-c2ccc(NC(=O)c3nnc(C)s3)cc2)n1", "CC1(C)C[C@H]([NH3+])[C@@H]1CNC(=O)c1c(Cl)cccc1Cl", "C[C@H]1CCCC[C@H]1[NH+]1CCN(C(=O)Nc2ccc(Cl)nn2)CC1", "C[C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)nn1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cn1", "Cc1nsc(-c2ccccc2Cl)n1", "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2C)nn1", "Cc1ccc(C(=O)N[C@@H]2CCCN(C(=O)CCCF)C2)cc1", "Cc1ccc(-n2nnnc2NS(=O)(=O)c2ccc(Cl)cc2)cc1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "c1cncc(-c2ccc(Cc3nnc(-c4ccncc4)o3)cc2)c1", "Clc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cc2ncccc2s1", "Cc1ncc(C(=O)Nc2ncnn2-c2ccc(Cl)cc2)s1", "O=C(Nc1cccnc1-c1ccccc1)c1nnc2n1CCC2", "O=C(N[C@@H]1CCCCO1)c1ccc(F)cc1F", "O=C(NCc1ncc(Cl)cn1)[C@@H]1CCC2(CCCCC2)C1", "Cc1c(C(=O)N[C@H]2CCCC[C@H]2[NH3+])nnn1-c1ccc(Cl)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ncccc2s1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cn2)s1", "COc1ccc(-c2nc(-c3ccc(N4CCCC4)cc3)no2)cn1", "Cc1ncc(C(=O)Nc2ccc(-c3nnn(C)n3)cc2)s1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2cccc(Cl)c2)nn1", "[NH3+][C@@H]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ncccc2[nH]1", "Cc1nc(-c2ccc(NC(=O)c3ncc(C)s3)cc2)no1", "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ncc(Cl)cc1Cl", "Cc1nsc(-c2nsc(NC(=O)c3ccc(Cl)nc3)n2)n1", "Cc1ccc(C(=O)Nc2nc(-c3nn[n-]n3)cs2)nc1C", "O=C(NC1CC[NH+](CC(F)(F)F)CC1)c1ccc(Cl)nc1", "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)ns1", "O=C(c1cccc(Cl)c1)N1CCC(c2nc(O)c3ccccc3n2)CC1", "[NH3+][C@@H]1CCC[C@H](CNC(=O)Cc2nc3ccccc3s2)C1", "CC(C)CC(=O)NC1CC[NH+](Cc2ccc(Br)cc2)CC1", "c1ncc(-c2nc(-c3ccc(CC4CCSCC4)cc3)no2)cn1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)s2)cc1", "Cc1nn(C)cc1C(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1", "O=C(Nc1ccnc(N2CCCCC2)n1)c1ccc(F)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nn1", "Cc1ccc(NC(=O)N2CCCC[C@@H]2c2ccccc2Cl)cn1", "FC(F)(F)c1ccc(-c2nnc(Cc3ccccn3)s2)cc1", "CC(C)Oc1ccc(-c2nc(-c3ccc(Cl)cn3)no2)cc1", "Cc1ncccc1C(=O)Nc1ccc(-c2ccc(Cl)cc2)nn1", "Cn1c(NCc2ncccc2I)nnc1-c1cccc(C#N)c1", "O=C(N[C@H]1C[C@@H]1C1CCOCC1)c1ccc(-c2nn[n-]n2)cc1", "C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)C1", "C[C@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCCN1c1ccc(F)cn1", "O=C(NC1CC[NH2+]CC1)C1CCN(c2c(Cl)cccc2Cl)CC1", "C[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)c1ccc(Cl)cn1", "Cc1cnc(Cl)cc1NC(=O)C1CCN(c2ncccn2)CC1", "Clc1ccc(C2CCCCC2)c(Cl)c1", "Nc1ccc2[nH]cc(C(=O)NCc3ncc(Cl)cn3)c2c1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccnc(N2CCCCC2)n1", "Cc1cc(C(=O)N[C@@H]2CCO[C@H](c3ccccc3Cl)C2)n(C)n1", "C[C@@H](c1ccccc1)c1nnc(-c2ccc(-c3nn[n-]n3)cc2)o1", "CC(C)c1ccc(Cc2nc(-c3ccc(Cl)nn3)no2)cc1", "Cc1cc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)cn1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "Cc1ccc(C(=O)NCCc2ccc(Cl)c(Cl)c2)c(Cl)c1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)ns2)s1", "CC[C@@H]1CN(C(=O)Nc2nc3c(s2)CCCC3)C[C@H](C)O1", "CC[NH+]1CCN(C(=O)c2cnc(-c3ccc(Cl)cc3)nc2)CC1", "OCc1nnc(-c2ccc(Cl)cc2)s1", "Clc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)s2)cc1", "CC(C)(C)c1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1", "Cc1noc(-c2ccc(-c3noc(-c4ccc(F)c(F)c4)n3)cc2)n1", "C[C@@H](c1ccc(-c2nn[n-]n2)cc1)c1nnc(-c2ccccn2)o1", "c1cnc(-c2noc(-c3ccc(CC4CCCCC4)cc3)n2)nc1", "Cc1ccnc(N2CC(NC(=O)c3ccc(Cl)cc3)C2)n1", "c1ccc(-c2nnc(CN3CCN(c4ccccn4)CC3)s2)nc1", "CC(C)[C@H]1CCCC[C@H]1NC(=O)c1cc(Cl)cc(Cl)c1O", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCCCC2)cn1", "O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc(Cl)cc1Cl", "Cn1nc(CNC(=O)c2ccc(Cl)cn2)c2c1CCCC2", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)C1CC=CC1", "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cn2)n[nH]1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ncnc2[nH]cnc12", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cc2cnccc2s1"], "t_gen": 35.24, "t_surrogate": 0.0, "t_oracle": 35.24, "t_ddpp": 4.911, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1275, "cumulative_ddpp_steps": 2550, "wall_sec": 2033.008, "elapsed_sec": 40.15}
{"epoch": 51, "f_star": 0.1528325080871582, "n_oracle_calls": 6448, "epoch_fa_scores": [-0.3590888977050781, -0.45711904764175415, -0.627228319644928, -0.7509273290634155, -1.2716773748397827, -1.1939435005187988, -0.7687276005744934, -1.0357476472854614, -0.4853799343109131, -0.8525235056877136, -0.7573542594909668, -0.7871297001838684, -0.677272617816925, -1.4370973110198975, -1.1110671758651733, -0.8370684385299683, -0.5589514970779419, -1.1964747905731201, -0.5293558835983276, -0.6326474547386169, -0.8775291442871094, -0.8168933391571045, -0.7070639133453369, -0.6091755628585815, -1.0639184713363647, -1.2319501638412476, -0.8667446970939636, -0.68747478723526, -1.0499114990234375, -0.41536885499954224, -0.6295953989028931, -0.8656339645385742, -0.5187472105026245, -0.6879937052726746, -1.2454503774642944, -0.5937796235084534, -0.6937869191169739, -1.3693506717681885, -0.611203134059906, -1.0580254793167114, -0.7194904088973999, -0.5535402894020081, -0.14863847196102142, -0.7245093584060669, -0.8336002826690674, -1.5716233253479004, -1.0338672399520874, -0.5734782814979553, -0.7611731290817261, -0.6693161129951477, -0.6046977639198303, -0.5129573941230774, -0.4932337701320648, -1.0897842645645142, -0.4825038015842438, -0.9921140074729919, -0.7644528150558472, -0.5782734751701355, -0.9021512269973755, -0.7762420177459717, -1.0034044981002808, -0.9906668066978455, -0.5251433253288269, -0.6022249460220337, -0.6129007935523987, -1.0878750085830688, -0.49640679359436035, -0.8522505760192871, -0.521962583065033, -0.8235855102539062, -1.1051573753356934, -1.452934980392456, -1.3576945066452026, -1.4805498123168945, -0.4538956880569458, -0.4563474953174591, -0.6308509111404419, -0.6576694250106812, -1.0473171472549438, -0.8473113775253296, -0.7708209753036499, -0.5163093209266663, -0.8586695194244385, -0.7670668959617615, -1.5292880535125732, -1.0629349946975708, -0.5992771983146667, -0.6068661212921143, -0.5599695444107056, -0.8671584129333496, -0.9928880929946899, -0.5465067028999329, -0.7690635323524475, -0.9689351916313171, -0.8620167970657349, -0.8438687920570374, -0.40460869669914246, -0.9909883737564087, -1.026032567024231, -1.4773648977279663, -1.0377463102340698, -0.5919344425201416, -1.021538257598877, -1.4347954988479614, -0.570325493812561, -0.7632803916931152, -0.7193966507911682, -0.7890959978103638, -0.5544026494026184, -1.6071326732635498, -0.791653573513031, -0.526350736618042, -0.6563490033149719, -0.6149834990501404, -0.6689973473548889, -1.3441526889801025, -0.6080410480499268, -0.7644935250282288, -0.5319399833679199, -0.4980761408805847, -0.525871992111206, -0.5292441844940186, -0.6830325722694397, -0.9357997179031372], "epoch_fa_smiles": ["Cn1nnnc1[C@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1", "Cc1nsc(NC(=O)N2CCCC[C@@H]2c2nnc(C)s2)n1", "Cc1csc(-c2nnc(NC(=O)[C@@H]3CCC[C@@H](C)C3)s2)n1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1F", "CC1CN(Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "CCn1c(C[C@H](C)O)nnc1SCC1CCCCC1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Cl)nn2)CC1", "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cn2n1", "O=C(Nc1nc(C2CCCCC2)ns1)c1ccc2nnnn2c1", "C[C@@H]1C[C@H](C)CN(C(=O)NCc2nc3ccccc3s2)C1", "Cc1csc(C[NH+]2CCN(C(=O)c3cnc(C)s3)CC2)n1", "O=C(c1nccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1nnc(NC(=O)c2cn(C)nc2C2CCCCC2)s1", "O=C(NC1C[NH+](Cc2nncs2)C1)C1CCCC1", "Cc1ccnc(NCc2ccc(N3CCC[C@@H](C)C3)cc2)n1", "Cc1nnc(C[C@@H]2CCN(C(=O)c3ccc(Cl)cc3)C2)s1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(N2CCOCC2)cc1", "Cc1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1", "Cc1nsc(C(=O)N2CCCC[C@H]2Cc2nnc(C)s2)n1", "O=C(Nc1nc2ccccc2s1)c1nnnn1C1CCCCC1", "Cc1nsc(N2CCC[C@@H](NC(=O)c3cnn(C)c3)C2)n1", "CCc1nnc(CNC(=O)c2cn(C)nc2C)s1", "Cn1nc(NC(=O)c2nccs2)c(-c2ccc(Cl)cc2)n1", "Cc1cc(NCc2ccc(-c3nn[n-]n3)cc2C)nc(C)n1", "O=C(N[C@@H]1CCO[C@@H]1C1CCCCC1)c1ccc2cn[nH]c2c1", "Cc1nnc(NC(=O)NC[C@@H]2CCCC[C@@H]2O)s1", "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(Cl)n1", "Cc1nnc(NC(=O)c2ccnn2-c2ccc(Cl)cc2)s1", "O=C(CCc1ccc(Cl)cc1Cl)NC[C@H]1CCC[C@@H](O)C1", "Clc1ccc(CNc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(c2ncccn2)C1", "C[NH+]1CCN(c2ccc(CNc3ncc(Cl)cn3)cc2)CC1", "O=C(Nc1ccccc1C(F)(F)F)c1ccc(Cl)nc1Cl", "Cc1cc(Cl)ccc1CSc1nc(-c2ccc(Cl)cc2)no1", "Nc1ccc(-c2ccc(NCc3ccc(F)cc3)cc2)cc1", "Cc1cc(C(=O)NCc2nc3ccccc3s2)nc(C)n1", "CC(C)c1nc2c(s1)CC[C@@H](NC(=O)C1CCCCC1)C2", "Cc1nnc(NC(=O)NCCC2CCCCC2)s1", "Cc1cc(C(=O)NCc2nc3ccccc3s2)nc(C)n1", "CC(C)C[C@H](N)C(=O)NCc1ccccc1-c1nn[n-]n1", "Cc1nsc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)n1", "Cc1nnc(-c2nnc(C(=O)Nc3ccc(F)cc3)s2)s1", "[O-]c1ccc(CN2CCN(c3nc4cc(Cl)c(Cl)cc4s3)CC2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1nccnc1Cl", "c1cc(CN2CCC(c3cnccn3)CC2)nc(-c2nn[n-]n2)c1", "Cn1ccc(C(=O)N2CC[C@](O)(Cc3ccccc3)C2)n1", "C[C@@H]1CCCN(C(=O)N[C@@H]2CCCN(c3ncccn3)CC2)C1", "Cc1nsc(NC(=O)[C@@H]2CCCN(c3nnc(C)s3)C2)n1", "Cc1ccc(CNc2ccc(-c3cccc(Cl)c3)nn2)nn1", "O=C(NCc1nnc2ccc(Cl)cn12)c1ccc(Cl)cc1", "CC[C@H]1CCCC[C@H]1NC(=O)Cc1c(F)cc(F)cc1Cl", "O=C(Nc1nc(C2CCCCC2)ns1)c1nc2ccccc2s1", "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc2nnnn2c1", "Cc1cnc(Cl)c(NC(=O)NCC2CCCC2)n1", "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc2n[nH]nc2c1", "CCn1c(CC2CCCCC2)nnc1SCC(C)N", "Clc1ccc(-c2cnc(NCc3ccc(I)cc3)nn2)cc1", "O=C(NCc1nnc2ccc(Cl)cn12)c1ccc(Cl)nc1", "O=C(Cc1nsc(-c2ccc(Cl)cc2)n1)N[C@@H]1CCSC1", "Cc1cc(Cl)ccc1OCc1nnc(-c2ccc(O)cc2)s1", "O=C(NC1CCCCC1)N1CCC[C@@H]1c1nnc2ccccn12", "Cn1cc(C(=O)N[C@@H]2CCCC[C@@H]2c2cnn(C)c2)cn1", "Cc1nnc(NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)s1", "Cc1csc(NC(=O)c2nsc(-c3ccc(Cl)cc3)n2)n1", "Clc1ccc(CNc2nc(Cl)nc(-c3ccccn3)n2)cc1", "Cc1ccc(CNc2ccnc(-c3cccc(Cl)c3)n2)cc1", "O=C(Nc1nc2ncccc2s1)c1ccc(-c2nn[n-]n2)cn1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)nn1", "Cc1nc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n[nH]1", "Cc1nsc(N2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2)n1", "Cc1noc(CC[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)n1", "COc1ccc(C(=O)NCc2nc(C)no2)cn1", "Cc1nnc(CNC(=O)NC2CCCCCC2)s1", "Cc1cccc(NC(=O)NCc2ncccn2)n1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nsc(Nc2ccc(Nc3ncc(Cl)cc3Cl)cc2)n1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ncccn2)C1", "Cc1nc(-c2ccccn2)nnc1NC(=O)c1ccc(Cl)cc1", "Cc1cc(C(=O)Nc2ccc(C(N)=O)cc2)ccc1Cl", "Nc1cc(Cl)ccc1C(=O)Nc1cncc(-c2cccnc2)c1", "O=C(Nc1ccc(Cl)cc1)Nc1nnc2ccc(Cl)cn12", "Fc1ccc(Cc2nnc(Nc3ccc(Cl)cc3Cl)s2)cc1", "O=C(Nc1ccc(-c2ccccc2)nc1)c1nnc2n1CCC2", "Cc1nnn(C)c1NC(=O)c1cnc(-c2ccccc2)s1", "CS(=O)(=O)c1cnc(NCCOC2CCCCC2)nc1", "Cc1nnc(CCNC(=O)[C@@H]2CCCC[C@@H]2[NH3+])s1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)s1", "O=C(NCc1nc2c(s1)CCCC2)c1cc(Cl)ccc1O", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cc1ccc(C(=O)N[C@H]2CCCCN2c2ncc(Cl)cn2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)[C@@H]1CCCC[C@@H]1O", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2nsnc2c1", "Clc1ccc(CNc2cnc(-c3ccc(Cl)cc3)nn2)cc1", "Cc1cnc(-c2ccc(NCc3ccc(F)cc3)cc2)nn1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)nc1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)o1", "Cc1nnc(C[NH2+]C2CCN(c3ccc(Cl)cc3Cl)CC2)s1", "Cc1ccc(C[NH2+][C@@H]2CCCN(c3ccc(Br)cc3)C2)nn1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "CN1CC[NH+](Cc2ccc(C[NH+]3CCN(C)CC3)cc2)CC1", "C[C@@H]1C[C@@H](NC(=O)c2nc(-c3cccs3)cs2)C[C@H](C)O1", "Cc1noc(CNc2cnc(-c3cccc(Cl)c3Cl)cn2)n1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "Cc1ccc(CNC(=O)C(=O)N2CCC[C@H](C)C2)cc1", "CCn1c(C2CCCCC2)nnc1N1CCC(c2nccs2)CC1", "O=C(Nc1nc2ccccc2s1)c1ccn(C2CCCCC2)n1", "O=C(Nc1nc2ccccc2s1)c1cn(C2CCCCC2)nn1", "O=C(Nc1n[nH]c2ccccc12)c1cn(C2CCCCC2)nn1", "O=C(Nc1nc(C2CCCCC2)ns1)c1ccc2ncsc2c1", "O=C(NC1CC(C2CC2)C1)N[C@@H]1CCCC[C@@H]1O", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "CC1CCN(c2nnc(NC(=O)c3ccc(Cl)s3)s2)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ccncn1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)nc1Cl)c1cnccn1", "c1cnc(Nc2nccc(C3CCOCC3)n2)c(-c2nn[n-]n2)c1", "O=CNc1nnc(-c2ccc(Cl)cc2)s1", "C[C@@H]1C[C@H](C)CN(C(=O)Nc2nc(-c3nn[n-]n3)cs2)C1", "Cc1cc(C(=O)Nc2nnc(C3CCCCC3)s2)nn1C", "Clc1ccc(CSc2nnc(N3CCCCCC3)s2)cc1Cl", "Cc1noc(-c2ccc(NCc3ccc(Cl)cc3Cl)nn2)n1", "Cc1nsc(CN2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)n1", "Cc1nnc(C[C@@H]2CCCCN2C(=O)c2nnc(C)s2)s1", "CC1(C)CN(c2nnc(NC(=O)c3nccs3)s2)CCS1", "C[C@@H]1CN(c2nnc(NC(=O)c3cccs3)s2)C[C@H](C)O1"], "t_gen": 35.328, "t_surrogate": 0.0, "t_oracle": 35.328, "t_ddpp": 4.86, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1300, "cumulative_ddpp_steps": 2600, "wall_sec": 2073.197, "elapsed_sec": 40.188}
{"epoch": 52, "f_star": 0.1528325080871582, "n_oracle_calls": 6572, "epoch_fa_scores": [-0.2701963782310486, -1.0844221115112305, -0.9741450548171997, -0.5601582527160645, -0.7740720510482788, -1.0644514560699463, -0.7943050265312195, -0.2049708366394043, -1.6169899702072144, -1.0125914812088013, -0.5937643647193909, -0.9718375205993652, -1.0564827919006348, -0.9897638559341431, -0.6235272288322449, -1.0491970777511597, -0.4584319293498993, -1.2972887754440308, -0.6850273609161377, -1.5099092721939087, -1.1163036823272705, -1.3175150156021118, -0.7758905291557312, -0.6610756516456604, -0.8842597007751465, -1.4911142587661743, -1.2509139776229858, -0.4322129487991333, -0.9068107008934021, -2.0321433544158936, -1.2404366731643677, -0.77974933385849, -1.412915587425232, -0.8113663196563721, -0.5990263819694519, -0.9784153699874878, -1.1462215185165405, -1.006925344467163, -0.7391272783279419, -1.0014046430587769, -0.729858934879303, -0.9676809906959534, -0.7242209315299988, -1.5813348293304443, -0.7153382301330566, -0.5309168696403503, -0.8170982599258423, -1.1445695161819458, -1.3572479486465454, -0.7833629846572876, -0.3335531949996948, -0.6108635067939758, -1.1826393604278564, -0.6154350638389587, -0.5722751617431641, -1.418865442276001, -1.2685778141021729, -0.7410362958908081, -0.675385057926178, -0.3611571490764618, -0.7064209580421448, -0.820604681968689, -1.2727717161178589, -0.9227131009101868, -0.5736062526702881, -1.2732882499694824, -0.7693694233894348, -1.1052876710891724, -0.9493652582168579, -0.6328654289245605, -1.0099107027053833, -0.6787026524543762, -1.266273021697998, -1.4248424768447876, -1.2958005666732788, -0.9894742369651794, -1.072685718536377, -0.6642867922782898, -1.2718467712402344, -0.8626055121421814, -0.9579057097434998, -0.9869168996810913, -0.9230226874351501, -0.9729816913604736, -1.122941255569458, -1.232782006263733, -0.9372544288635254, -1.3912302255630493, -1.1453930139541626, -0.6666802167892456, -1.4492888450622559, -1.1326203346252441, -1.5725761651992798, -0.7430704832077026, -0.7524601221084595, -0.9624974727630615, -0.596214234828949, -0.6651455760002136, -0.5318111181259155, -0.6126014590263367, -0.9773709774017334, -0.5561748743057251, -0.8290334343910217, -1.433151125907898, -0.790186882019043, -0.6375986337661743, -0.5618062615394592, -0.8686386346817017, -1.0106346607208252, -1.397744059562683, -1.1399115324020386, -1.2853306531906128, -1.346631646156311, -0.6101324558258057, -1.0160980224609375, -0.8261542320251465, -0.6205195784568787, -0.4886443316936493, -1.092853307723999, -1.6065306663513184, -1.2132024765014648, -1.0580240488052368, -1.272076964378357, -0.8986857533454895], "epoch_fa_smiles": ["CC(C)(C)c1nnc(Sc2nnnn2-c2ccccc2Cl)s1", "O=C(Nc1cccc(Cl)c1)C(=O)Nc1ccc(Cl)cn1", "O=C(Cc1ccc(F)cc1)N1CCC[C@@H](Sc2ncccn2)C1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)ns2)s1", "O=C(Nc1ccc(-c2ccccc2F)cc1)c1ccc(Cl)nn1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ncc(F)cn1", "CC[C@@H](Nc1ccc(-c2nn[n-]n2)cn1)c1ccc(Cl)cc1", "CCc1cc(C)c(C)c(NCc2nc3ccc(Cl)cc3s2)n1", "CC(=O)NC[C@H]1CCCC[NH+]1Cc1ccccn1", "COC1CCN(Cc2ccc(-c3nc4ccccc4s3)cc2)CC1", "Cc1cc(C(=O)NCc2nc3ccccc3s2)nc(C)n1", "CC(c1ccc(F)cc1)N1CCN(C(=O)c2ccccn2)CC1", "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(Cl)nn1", "O=C(Nc1ccc(Cl)nc1)C(=O)Nc1cccc(Cl)n1", "O=C(Nc1nc(-c2ccccn2)ns1)c1ccc2ncsc2c1", "c1ccc(C[NH+]2CCC(c3nnc(-c4ccccn4)o3)CC2)nc1", "Fc1cc(F)c(CNc2ccc(-c3nn[n-]n3)cn2)cc1F", "NC(=O)C(=O)N[C@@H]1CCC[NH+](Cc2ccc(Cl)cc2)C1", "Cc1ccc(C(=O)NCc2nc3ccccc3s2)nc1C", "O=C(CN1CCCC1=O)N[C@H]1CCCC[C@@H]1c1ccccc1", "C[C@@H](CC(=O)Nc1ccccn1)c1nc(-c2ccccc2)ns1", "CCC(O)C(=O)NC1CC[NH+](Cc2ccc(Br)cc2)CC1", "O=C(Nc1nc(-c2cccnc2)ccc1Cl)c1ccc(Cl)cc1", "O=C(Nc1ncccn1)c1cc(-c2nc3ccccc3s2)[nH]n1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2cccnc2)CC1", "CC(=O)NC1CCN(C(=O)Cc2ccc(F)cc2)CC1", "CC(C)c1ccc(C(=O)NCc2nncs2)cc1", "Cc1nc2cc(NC(=O)c3nnc(C(C)C)s3)ccc2s1", "Cn1cc(C(=O)Nc2nc[nH]c2-c2ccc(Cl)cc2)cn1", "CNCC1CCSC1", "O=C(C[NH+]1CCN(c2ncccc2F)CC1)Nc1ccccc1", "c1ccc(SC2CCN(c3nccnc3-c3nn[n-]n3)CC2)cc1", "c1ccc(Cc2nnc(CNC3CCCC3)s2)cc1", "CC1CCN(c2nnc(NC(=O)[C@H]3CC[NH+](C)C3)s2)CC1", "O=C(NCc1nc2ccccc2s1)c1cc(Cl)ccc1Cl", "O=C(Cc1ccccc1)N1CCCC(Nc2ncncc2Cl)C1", "O=C(Nc1ccccc1)C(=O)N1CCC[C@@H](c2nn[n-]n2)C1", "O=C(Nc1ccc(Cl)cn1)C(=O)Nc1ccc(Cl)cn1", "Cc1ccc(Cl)cc1C(=O)NCc1nc2ccccc2s1", "Cc1nnc(CC(=O)N[C@@H]2CCC[C@H]2c2ccccc2)s1", "C[C@@H]1CCCCN(C(=O)C(=O)N2CCC(c3ccc(Cl)cc3)CC2)C1", "Cc1nc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)no1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1", "CC[C@@H]([NH3+])C(=O)Nc1cccc(NC(=O)CC(C)C)c1", "O=C(NCc1ccc(Cl)c(Br)c1)c1nc2ccccc2s1", "Cn1ncnc1C(=O)N[C@@H]1CCC[C@@H]1c1nc2ccccc2s1", "Cc1nnc(-c2nnc(NC(=O)Cc3ccccc3)s2)s1", "CC1(C)CN(C(=O)NCc2ccccn2)c2ccccc21", "O=C(NCc1ccc(Cl)cc1)C(=O)N1CCC(O)CC1", "O=C(Nc1nnc(-c2ccccc2)s1)c1nc2ccccc2s1", "CC(C)c1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1", "Cc1sc2ncccc2c1C(=O)NCc1ccc(Cl)cn1", "C[C@@H]1CN(C(=O)C(=O)NCc2cccc(F)c2)CCS1", "Cc1ccc2sc(CNC(=O)c3ccc(I)cn3)nc2c1", "O=C(Nc1ncccn1)C1CCN(c2c(Cl)cccc2Cl)CC1", "CCOc1ccc(NC(=O)c2cnc(C)s2)nc1", "O=C(NC1CCCCC1)C(=O)N1CCC[C@H]1c1cccnc1", "O=C(c1ccc(F)cc1Cl)N1CC[NH+](CC2CCSCC2)CC1", "FC(F)(F)c1cccc(Nc2cccc(-c3nn[n-]n3)n2)n1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Cc1nnc([C@H]2CCCN2C(=O)Nc2ccc(Cl)cn2)s1", "CCSc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1F", "CCc1ccc(NC(=O)Nc2nnc(C)s2)cc1", "c1ccc(N2CCN(Cc3nnc(-c4cccnc4)s3)CC2)nc1", "O=C(NCc1nc2c(Cl)cc(Cl)cc2s1)c1ccccc1", "Cc1ccc(NC(=O)C(=O)Nc2ccc(Cl)cn2)nc1", "Cc1nnc(NC(=O)Cc2nnc(-c3ccccc3)s2)s1", "C[C@H]1CC[C@@H](NC(=O)Cc2nnc(-c3ccccc3)s2)C1", "c1ccc(C[NH+]2CCN(c3nnc(-c4ccccn4)s3)CC2)nc1", "CC(C)c1nnc(C[NH+]2CCN(c3ccc(Cl)cn3)CC2)s1", "O=C(Nc1ccc(Cl)nc1)C(=O)Nc1ccc(Cl)cn1", "Nc1ccc(C(=O)NCc2nc3ccccc3s2)cc1Cl", "CC[C@H](F)C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "CC(C)c1nnc(C(=O)NCc2ccccc2)s1", "CCc1nnc(NCc2cccc(C(=O)[O-])c2)s1", "O=C(Nc1ccc(Cl)nc1)C(=O)Nc1cccc(Cl)n1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccn3)CC2)c(C)c1", "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nnn(-c2ccccc2)c1NC(=O)Cc1cccs1", "O=C(NCc1nc2ccccc2s1)N1CCOc2ccccc21", "CC(C)(C)c1nnc(N2CCN(Cc3cccnc3)CC2)s1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1nncs1", "O=C(NCc1nncs1)Nc1ccc(Cl)cc1Cl", "O=C(Cc1cccnc1)N[C@@H]1CCCN(c2ncccc2Cl)C1", "Cc1ccnc(NC(=O)C(=O)Nc2ccc(Cl)cc2)n1", "CCC(C)(C)NC(=O)c1ccc(-c2ncc([NH-])nn2)cc1", "O=C(NCc1cccnc1)Nc1nccc(Cl)n1", "O=C(Cc1nncs1)N1CCN(C(=O)c2ccccc2)CC1", "Cc1cc(C)nc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1", "OC(=NCc1cccnc1)NCc1ccc(-n2cnnn2)cc1", "Cc1ncc(NC(=O)C(=O)Nc2ccc(Cl)cc2)cn1", "CCN1CCN(Cc2ccc(NC(C)C)cc2)CC1", "c1cnc(N2CC[NH+](Cc3nc(C4CCCCC4)ns3)CC2)nc1", "Cc1ccccc1C(=O)NC1CCN(c2ncc(Br)cn2)CC1", "c1ccc(-c2ccc(C[NH+]3CCN(c4nccs4)CC3)nn2)cc1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(Cl)c1", "Cc1cccnc1N1CCC(NC(=O)c2ccc(Cl)cc2Cl)C1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1ccccn1", "O=C(Nc1cccnc1)N1CCC[C@H]1c1nc2ccccc2s1", "O=C(NCc1nc2ccccc2s1)c1cc(Cl)nc(Cl)c1", "Cc1ccc(C(=O)N[C@H](C)Cc2c(Cl)cccc2Cl)cc1", "O=C(CC[NH+]1CCN(c2ccccc2)CC1)Nc1ncccn1", "Cc1nnc(CC(=O)Nc2nnc(-c3ccccc3)s2)s1", "Cc1nc(C(=O)NCc2nc3ccccc3s2)ccc1N", "O=C(Nc1ncc(Cl)cc1Cl)C1CCN(c2ccccn2)CC1", "O=C(CSc1ccccc1)N1CCN(c2nccnc2Cl)CC1", "CC(=O)N1CCC[C@@H](C(=O)Nc2ccc3ccccc3n2)C1", "O=C(CCc1ccncc1)Nc1cc(N2CCCCC2)ccn1", "C[C@@H](CC(=O)NCc1ccc(Cl)cc1F)c1ccccc1", "CC[C@H](CC1CCCCC1)NC(=O)Cc1ccnc(C)n1", "O=C(NCc1ccccn1)Nc1nccc(Cl)n1", "Cc1cc(C(=O)NCc2nc3ccccc3s2)nc(C)n1", "FC(F)(F)C[C@@H]1CCCN1Cc1nc(-c2ccccc2)no1", "O=C(Nc1nc2ccccc2s1)c1ncn(-c2ccccc2)n1", "Cc1ccc(NC(=O)c2nc(-c3ccc(Cl)s3)ns2)cn1", "Clc1ccc(-c2nsc(COc3ccc(Cl)cc3Cl)n2)cc1", "CC(C)NC(=O)c1ccc(Sc2nn[nH]n2)cc1", "CC(C)(O)CC(=O)Nc1cccc(C[NH+]2CCOCC2)c1", "O=C(Nc1ncccn1)C(=O)N1CCC[C@@H]1c1ccccc1", "O=C(Nc1cccc(F)c1)C(=O)Nc1ccc(Cl)nn1", "Cc1ccc(NC(=O)C(=O)Nc2nccc(C)n2)cc1", "Cc1cccnc1NC(=O)N1CCN(c2cccc([S-])c2)CC1"], "t_gen": 35.604, "t_surrogate": 0.0, "t_oracle": 35.604, "t_ddpp": 4.566, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1325, "cumulative_ddpp_steps": 2650, "wall_sec": 2113.367, "elapsed_sec": 40.17}
{"epoch": 53, "f_star": 0.1528325080871582, "n_oracle_calls": 6696, "epoch_fa_scores": [-0.8360397815704346, -1.0683177709579468, -0.9366625547409058, -0.6570921540260315, -1.092104434967041, -0.9234570860862732, -1.087515950202942, -1.9950834512710571, -0.6924452781677246, -0.7361239790916443, -0.8200318813323975, -0.6867483258247375, -0.7651486396789551, -0.6042563915252686, -0.7452113032341003, -0.860420286655426, -0.8686820268630981, -0.7441155314445496, -0.5799592733383179, -0.6801295280456543, -0.8144700527191162, -1.1840620040893555, -1.0362070798873901, -2.0163631439208984, -1.7762209177017212, -0.5441442728042603, -0.7675464749336243, -0.6973923444747925, -0.8369393348693848, -0.9379380941390991, -0.6891839504241943, -1.2617298364639282, -1.2190046310424805, -1.1484379768371582, -1.097455620765686, -1.1642382144927979, -0.46334338188171387, -0.9761636257171631, -0.715273916721344, -0.9978132247924805, -0.6668016314506531, -1.1391017436981201, -1.3572369813919067, -0.8742730021476746, -0.6038989424705505, -0.897038996219635, -0.6741928458213806, -0.9850302934646606, -0.616583526134491, -1.5131632089614868, -0.6816723346710205, -1.131551742553711, -0.9591331481933594, -0.6812816858291626, -1.029585599899292, -1.1080446243286133, -0.9761127829551697, -0.74541836977005, -0.921347439289093, -0.7027289271354675, -1.2078320980072021, -0.6457862854003906, -1.5908162593841553, -0.7302085757255554, -0.9930941462516785, -0.42864638566970825, -1.009432315826416, -0.7157593369483948, -0.9122343063354492, -0.8270034790039062, -0.6329556107521057, -0.6752735376358032, -0.7960658073425293, -0.6948317289352417, -1.0377089977264404, -0.979145884513855, -0.5406711101531982, -0.8004951477050781, -1.2126264572143555, -0.8509504795074463, -1.1644941568374634, -1.1635465621948242, -1.0068989992141724, -0.8716001510620117, -0.570056676864624, -1.0071135759353638, -1.3362482786178589, -0.8921492099761963, -0.6957707405090332, -1.10575532913208, -1.134391188621521, -0.8827759623527527, -0.8991091251373291, -0.9996066689491272, -0.8532231450080872, -0.7392513155937195, -0.808946967124939, -0.9061220288276672, -0.9872946739196777, -0.9069259762763977, -1.355095386505127, -1.0831525325775146, -0.8443567752838135, -0.9302471876144409, -0.525885283946991, -1.4399586915969849, -0.9736369252204895, -1.3651992082595825, -0.45563769340515137, -0.6356654763221741, -1.2753318548202515, -1.3781057596206665, -1.6264232397079468, -1.028903841972351, -0.8864147067070007, -0.621261477470398, -0.8129017949104309, -0.786001980304718, -1.3884615898132324, -1.3401132822036743, -0.6678116321563721, -0.786080539226532, -1.0670346021652222, -0.8146440982818604], "epoch_fa_smiles": ["CN(Cc1cccc(Cl)c1)C(=O)c1cc2n(n1)CCCC2", "O=C(Cc1nncs1)NC[C@@H]1COc2cc(Cl)ccc2O1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cn1", "O=C(Cc1ccc(F)c(Cl)c1)N1CCN(c2ccc(F)cc2)CC1", "O=C(Cc1ccccn1)N[C@@H]1CCCN(c2ncccc2Cl)C1", "Cc1nc(-c2ccc(NC(=O)[C@@H]3CC[C@H](C)C3)cc2)n[nH]1", "C[NH+]1CCN(C(=O)C2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1", "NC(=O)N1CCOCC1", "Cc1ccc2sc(CNC(=O)c3cncc(Cl)c3)nc2c1", "Cc1nccnc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)[C@@H]1C[C@@H]1C1CCOCC1", "O=C(Nc1nc2ccccc2s1)c1nnc(-c2ccccc2)s1", "Cc1cc(Cl)ccc1N1CCN(C(=O)Nc2ncccn2)CC1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "O=C(NC1CN(c2ccc(Cl)cn2)C1)c1ccc(Br)cn1", "O=C(Cc1ccc(Cl)nc1)NCc1nc2ccccc2s1", "CC[NH+]1CCN(C2CCN(C(=O)c3ccccc3Cl)CC2)CC1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1cccnc1", "O=C(Nc1nc2ccccc2s1)c1nnc(C2CCCCC2)s1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1nc(C2CCCCC2)ns1)c1cn2ccccc2[nH+]1", "Cc1cc(C)nc(N2CCC(OCC3CCCCC3)CC2)n1", "Nc1nccnc1CC(=O)Nc1ccc(C2CCCCC2)cc1", "CC(C)(C)C(N)=O", "C=CC(=O)NCc1ccc(Cl)cn1", "Clc1ccc(NCc2cnn(-c3ccccc3Cl)n2)cc1Cl", "C[NH+]1CC[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2nccnc2s1", "c1cc(N2CC[NH+](CC3CCCCC3)CC2)ncc1-c1nn[n-]n1", "c1cnc(N2CCC(C[NH+]3CCN(c4nccs4)CC3)CC2)nc1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nn1", "Cc1ncc(C(=O)NCC2CCC3(CC[NH2+]CC3)C2)cn1", "c1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)nc1", "O=S1(=O)CCN(c2nnc(SCc3ccccn3)s2)C1", "CC(C)c1ncc(NC(=O)Nc2nncs2)cn1", "Cc1nc(C)c(NC(=O)NCC2CCCCC2)s1", "O=C(Nc1nncs1)c1csc(-c2ccc(Cl)c(Cl)c2)n1", "O=C(CNc1ccc(Cl)cc1)N1CCN(c2ncccn2)CC1", "O=C(Nc1nc2ccccc2s1)N1CCCC1c1cccnn1", "CC1(NC(=O)c2nc(-c3ccc(Cl)cc3)cs2)CCCC1", "Cc1nnc(NC(=O)Cc2nnc(C3CCCCC3)s2)s1", "CC(C(=O)Nc1cnc(-c2ccccc2)nc1)N1CCCCC1", "C[C@H]1CN(c2ccc(NC(=O)N3CC=CCC3)cc2)CC[NH2+]1", "CC(C)(C)c1cncc(CC(=O)Nc2cncc(N)n2)n1", "Cc1ccnc(C[NH+]2CCN(c3nsc(C4CC4)n3)CC2)n1", "Cc1ccc(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c(C)n1", "Cc1nnc(CC(=O)Nc2nnc(C3CCCCC3)s2)s1", "Nc1nccnc1N1CCC(NC(=O)CC2CCCCC2)CC1", "Cc1nccnc1-c1ccc(NC(=O)c2cnc(Br)cn2)cc1", "O=C(Cc1ccc2c(c1)OCCO2)NCc1ccccn1", "Cc1nc(NC(=O)c2cnn(-c3ccc(Cl)cn3)c2)n[nH]1", "O=C(Cc1ccc(Cl)cc1)Nc1ccc(C(=O)[O-])nn1", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Cl)nc1", "Cc1cc(C(=O)Nc2nc(C3CCCCC3)ns2)n(C)n1", "CN(C)c1ccc(F)cc1CN1CCC([NH+]2CCCC2)CC1", "O=C(C1CCCCCC1)N1CCN(Cc2cccc(Cl)c2)CC1", "Cc1ccc(C(=O)NCc2ccc3c(c2)CCCC3)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1cnc2ccccn12", "Cc1cnc(CC(=O)NCc2nc3ccccc3s2)cn1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(F)cc1", "O=C(CN1CCSC1=O)NC1CC[NH+](C2CCCCC2)CC1", "Cc1nnc(CC(=O)Nc2nnc(C3CCCCC3)s2)s1", "Cc1ccc(C(=O)NC2CCN(S(C)(=O)=O)C2)cc1", "C[NH+]1CCC[C@H]1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "O=C(c1cnc2ccccc2n1)N1CCc2cc(-c3ccccc3)ccc2C1", "CC(C)N1CCN(c2ccc(C(=O)N3CC[NH2+]CC3)cc2)CC1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl", "Cc1csc(C(=O)Nc2ccccc2-c2noc(C)n2)n1", "CSc1ccccc1C(=O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "Cc1nnc(CC(=O)Nc2nnc(C3CCCCC3)s2)s1", "Cc1nnc(CC(=O)Nc2nnc(C3CCCCC3)s2)s1", "Clc1ccc(N2CC[NH+](Cc3noc(C4CC4)n3)CC2)nc1", "Clc1ccc(C[NH+]2CCN(c3nnc(C4CC4)s3)CC2)cc1", "Cc1cnc([C@H]2CCC[C@@H]2NC(=O)[C@@H]2CC23CCCC3)s1", "Cn1ccc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)nn1)c1cc2ncccc2s1", "CC(C)(C)CCC(=O)N1CCN(C(=O)c2cc3ccccc3s2)CC1", "CC(=O)c1ccccc1NC(=O)N1CC[C@H](C)[C@@H](C)C1", "c1cnc(N2CC[NH+](Cc3ccccc3-c3nn[n-]n3)CC2)nc1", "O=C(Cc1cnccn1)N[C@H]1CCN(C2CCCCC2)C1=O", "Cc1cnccc1CC(=O)NC1CC[NH+](C2CCCCC2)CC1", "Cc1cc(C)nc(CN2CCN(CC3CCCCC3)CC2)n1", "Cc1cncc(C(=O)N2CC[NH+](CC3CCCCC3)[C@@H](C)C2)n1", "O=C(Nc1nnc(-c2ccc(Cl)nc2)s1)c1ccc(Cl)s1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cn2)nn1", "Cc1ccc(CC(=O)N[C@@H]2CC[C@@H]2c2ccccc2)cn1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)nc1", "O=C(Nc1nc2ccccc2s1)c1ccc(N2CCCC2)nn1", "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)nn1", "C[C@@H]1CCCC[C@H]1C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1", "c1ccc(N2CC[NH+](C[C@@H]3CCCC[C@H]3c3nn[n-]n3)CC2)nc1", "Clc1cnc(C2CCC3(CC2)OCCO3)nc1NCC1CC1", "Cc1nnc(CC(=O)N2CCC(C[NH+]3CCCC3)CC2)s1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3cccc(Cl)c3)C2)nn1", "O=C(NCc1nc2ccccc2s1)c1ccc(F)cc1F", "O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1nc[nH]n1", "Cn1cc(C(=O)N2CC[C@@H](Nc3ccc(Cl)cc3)C2)nn1", "c1ccc(-c2nnc(N3CC[NH+](Cc4cccnc4)CC3)s2)cc1", "CC(C)[C@@H](C(=O)NCc1cnc(Cl)cn1)c1cccnc1", "O=C(NCC1CC1)c1ccc(-c2nccs2)cn1", "C[C@H]1CN(C(=O)C2CCCCC2)CC[C@@H]1Nc1ccc(O)cc1", "O=C(c1ccc(-c2nc3ccccc3s2)cc1)N1CCS(=O)(=O)C1", "Cc1ccc(CN2CCN(C(=O)c3nccnc3C)CC2)cc1", "CC(C)(C)OC(=O)c1c(Cl)nc(N2CCSCC2)nc1Cl", "CC(C)CNc1ccc(NCC2CCCCC2)nn1", "Fc1ccc(C[NH+]2CCN(Cc3cnc(Cl)nc3)CC2)cc1", "C#CCC(=O)N1CCCC(NCc2ccc(C#N)cc2)C1", "Cc1nnc(NC(=O)c2nnc(-c3cccc(Cl)c3)s2)s1", "O=C(Nc1cnccn1)c1cnc(-c2ccc(Cl)cc2Cl)nc1", "O=C1CCC[C@@H](C(=O)N[C@@H]2CCC[C@@H](c3ccccc3)C2)N1", "O=C(Cc1cccnc1)N[C@@H]1CCN(c2ccccc2)C1=O", "O=C(C1CCCC1)N1CCC[C@H](OCC2CC2)C1", "C[C@@H]1CN(C)CC[NH+]1CC1CCN(C(=O)C2CCCCC2)CC1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "Cc1nsc(-c2cccc(NC(=O)[C@@H]3CC[NH2+][C@@H]3C)c2)n1", "C[C@@H]1CCC[C@@H]1CNC(=O)c1cc(N)c2ccccc2n1", "O=C(C[NH+]1CCCC[C@H]1c1ccc(Cl)cc1)N[C@@H]1CCCCO1", "O=C(CN1CCCCC1=O)Nc1ccc(C2CCCC2)cc1", "Cc1ccccc1CSc1nnc(-c2ccc(Cl)cc2Cl)o1", "CC(C)c1ccccc1C(=O)N1CCN(c2nccnn2)CC1", "C[C@@H](CC(=O)NCc1ccc(N)nc1)c1ccccc1Cl", "Cn1nc(Cl)c2ccc(C(=O)NCc3cccnc3)cc21"], "t_gen": 36.228, "t_surrogate": 0.0, "t_oracle": 36.228, "t_ddpp": 4.327, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1350, "cumulative_ddpp_steps": 2700, "wall_sec": 2153.923, "elapsed_sec": 40.555}
{"epoch": 54, "f_star": 0.1528325080871582, "n_oracle_calls": 6820, "epoch_fa_scores": [-1.5466173887252808, -1.532541036605835, -0.7468326091766357, -0.7660173177719116, -1.065826177597046, -1.0391850471496582, -0.19939124584197998, -0.6442613005638123, -0.9674394130706787, -0.6229183077812195, -0.637275755405426, -0.9713658690452576, -0.8983533382415771, -0.44619953632354736, -0.8394081592559814, -0.9062052965164185, -0.9468442797660828, -1.0146467685699463, -1.0765122175216675, -0.9457523822784424, -0.8557149171829224, -0.8785486221313477, -0.6088546514511108, -1.382974624633789, -0.4434735178947449, -0.9432896375656128, -0.6861585378646851, -0.6157548427581787, -0.9183785915374756, -1.3327642679214478, -0.7565277218818665, -0.8078321814537048, -0.9362183809280396, -0.8626512885093689, -0.6034621596336365, -0.8857201933860779, -0.6800352931022644, -0.816581130027771, -0.5570232272148132, -0.7451387047767639, -0.6411451101303101, -0.5095997452735901, -0.9920536279678345, -0.7272603511810303, -0.6871537566184998, -1.0478341579437256, -0.6870648860931396, -0.7266435027122498, -0.8829018473625183, -0.6955252885818481, -1.0385782718658447, -0.6116787791252136, -0.7139360904693604, -1.0598437786102295, -1.2407360076904297, -1.6313492059707642, -1.4485461711883545, -0.6756675243377686, -0.6921104192733765, -1.193333387374878, -0.6110059022903442, -1.0441663265228271, -0.644307017326355, -0.7065942287445068, -0.40898099541664124, -1.569921851158142, -0.9237257242202759, -0.5699757933616638, -0.7763469815254211, -1.1801002025604248, -0.9713707566261292, -0.9483151435852051, -0.5848922729492188, -1.2926386594772339, -1.0890607833862305, -1.1531111001968384, -0.6958310604095459, -0.8231660723686218, -0.6240697503089905, -0.3278605043888092, -0.7231279015541077, -0.6979660391807556, -0.9863930344581604, -0.741057276725769, -0.5826629996299744, -0.9573760032653809, -0.7805027961730957, -0.4554647207260132, -0.5193653106689453, -0.8522878885269165, -1.0471724271774292, -0.8074623346328735, -0.739169716835022, -1.0894869565963745, -1.1741069555282593, -0.9294834733009338, -0.721128523349762, -0.5663805603981018, -1.0602093935012817, -0.7607777118682861, -0.764729380607605, -0.7181527018547058, -0.5058972835540771, -0.9074918627738953, -1.3366074562072754, -0.5727700591087341, -1.5727699995040894, -0.9321221113204956, -0.881608247756958, -0.7412112951278687, -0.6239789128303528, -0.4771432876586914, -1.0673431158065796, -0.7483876943588257, -0.8629671931266785, -0.5817611217498779, -0.7381905913352966, -0.6215953826904297, -0.9665541648864746, -0.6917992830276489, -0.8296394348144531, -1.141614556312561, -0.952463686466217, -0.8505914807319641], "epoch_fa_smiles": ["CC[C@H](C)C(=O)Nc1ccc(C[NH+]2CCN(C)CC2)cc1", "O=C(C[C@@H]1CC[NH+](CC2CCCCC2)C1)N1CC[C@@H](O)C1", "N#Cc1ccc(-c2cnc(NCc3nccs3)s2)c(Cl)c1", "CC(C)c1ccc(C(=O)N2CCC[C@@H](c3ccccn3)C2)nn1", "c1cncc(CN2CCC(c3noc(-c4cccnc4)n3)CC2)c1", "CC(C)c1noc(CN2CCC(c3ccc(F)cc3)CC2)n1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "Cc1nnc(-c2nnc(C(=O)Nc3ccc(F)cc3)s2)s1", "CC(C)(C)[C@@H](NC(=O)c1cnccn1)c1cccc(Cl)c1", "Cc1ccc(NC(=O)[C@H]2CCCN(c3ncccc3Cl)C2)nn1", "Cn1nnc(Cl)c1C(=O)NCc1ccc(Cl)c(Cl)c1", "O=C(NC1CCN(c2ccc(Cl)nc2)CC1)C1CCCCCC1", "CC(=O)N1CCN(C(=O)c2nnc(-c3cccnc3)s2)CC1", "Cc1nnc(-c2nsc(NC(=O)c3ccc(Cl)nc3)n2)s1", "Cc1cc(Br)ccc1C(=O)Nc1ccc(-c2cnccn2)cc1", "O=C(N[C@@H]1CC[NH+](CCC(F)(F)F)C1)c1ccc(Cl)cn1", "O=C(CC1CC1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "CC(=O)N1CCC(CC(=O)Nc2nccc(Cl)n2)CC1", "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "Cc1nccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "Cc1ccc(C(=O)N2CCC(Nc3ncccn3)CC2)c(Cl)c1", "O=C(CCC1CC[NH+](C2CC2)CC1)Nc1ncc(Br)cn1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cc2ncccc2s1", "C[C@@H]1CN(c2ccc(NCc3ccccn3)cc2)C[C@H](C)O1", "Cc1nnc(NC(=O)C2CCC(c3nnc(C)s3)CC2)s1", "CC[NH+]1CCC(C(=O)NCc2nnc(Cl)s2)CC1", "Clc1ccc(CN2CCC(c3nnc(C4CC4)s3)CC2)cc1", "Cc1c(C(=O)N2CCN(c3ccccn3)CC2)nnn1C1CC1", "C[C@@H](CC(=O)N1CCC(SC(C)(C)C)CC1)n1cnnn1", "C[C@H]1CC[NH+](C2CCN(C(=O)CCNC(=O)[O-])CC2)C1", "Cc1ccc(C(=O)NC2CC[NH+](C3CCSCC3)CC2)c(C)n1", "C[C@H]1[C@H](C)CCC[C@H]1C(=O)Nc1nccnc1-c1ccccc1", "C[NH+]1CCC(NC(=O)N2CCCC[C@@H]2c2ccc(Cl)cc2)CC1", "CCCc1nsc(N2CCN(C(=O)c3ccc(C)cc3)CC2)n1", "CC1CCN(c2nccnc2NC(=O)c2cccnc2Cl)CC1", "Cn1cc([C@H]2C[C@H](NC(=O)c3nc(Cl)cs3)CCO2)cn1", "Cc1nnc(N2CCC(NC(=O)c3ccc(Cl)s3)CC2)s1", "Cc1ncc(C(=O)NC2CC[NH+]([C@@H]3CCCC[C@@H]3C)CC2)cn1", "C[NH+]1CCC(C(=O)Nc2nc(-c3ccc(Cl)s3)ns2)CC1", "O=C(Nc1ccc(Cl)cc1F)c1ccc(C2CCOCC2)nn1", "O=C(Nc1ccc(C2CCCCC2)nn1)c1ccc(Cl)cc1Cl", "O=C(c1cnccn1)N1CCC(Nc2ncc(Cl)cc2Cl)CC1", "Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)c(C)n1", "O=C(c1ccc(Cl)nc1)N1CCC(Oc2ncccc2Cl)CC1", "CC(C)(C)NC(=O)N1CCC(c2ccc(Cl)cc2Cl)CC1", "Fc1ccc(CN2CC[NH+](CC3CCCCC3)CC2)cc1Cl", "O=C(Nc1nc2ccccc2s1)c1nnc(-c2ccccc2)s1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "COc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1Cl", "Cc1nnc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)s1", "Cc1ccc(CN2CCC(c3nc(C(C)C)no3)CC2)cc1", "CC(C)C1CCN(C(=O)C2CCN(c3ncnn3C)CC2)CC1", "CCc1ncc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cn1", "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "CCC1CCCN(c2cncc(NCC3CC3)n2)C1", "CC[NH+]1CCC(CNC(=O)[C@H]2CC[C@@H](C)C2)CC1", "O=C1CN(c2ccc(NC(=O)C3CCCCC3)cc2)CCN1", "[NH3+][C@@H]1CCC[C@@H](NC(=O)c2cnc(-c3ccccc3Cl)nc2)C1", "Clc1ccc(CNc2nccc(-c3ccccn3)n2)cc1Cl", "C[C@@H]1C[NH+](CCCc2ccc(-c3nn[n-]n3)cc2)C[C@H](C)O1", "O=C(c1ccc(Cl)cc1Cl)N1CCCCC(Cc2nncs2)C1", "CC(NC(=O)c1ccc(N2CCOCC2)nc1)C(F)(F)F", "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)nn1", "Cc1nsc(N2CCC[C@@H]2NC(=O)c2ccc(Cl)cc2)n1", "O=C(Nc1nc2c(s1)CCCC2)c1nnc(C2CCCCC2)s1", "CCC1CCN(C(=O)NC[C@@H]2CC[NH+](C)C2)CC1", "CC(=O)N1CCC(C(=O)Nc2ccc(Cl)c(F)c2)CC1", "O=C(c1ncccc1Cl)N1CCC(c2noc(C3CC3)n2)CC1", "Nc1cc(Cl)ccc1C(=O)NC1CC[NH+](C2CCCCC2)CC1", "CC(=O)N1CCC(CC(=O)Nc2ccc(Cl)nc2)CC1", "Cc1cncc(C(=O)NC2CC(c3ccc(F)cc3)C2)n1", "O=C(NC1CCN(c2nc3ccccc3s2)CC1)C1CCCC1", "CC(C)(C)OC(=O)C1CCN(c2ncc(Cl)nc2Cl)CC1", "CC(C)C1CCN(C(=O)c2cnccn2)CC1", "CC(C)CC(=O)N1CCC(C[NH+]2CCC[C@@H]2C(C)C)CC1", "CC(=O)N1CCC(NC(=O)c2ccc(C)c(F)c2)CC1", "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nn2)c(Cl)n1", "O=C(Nc1nc(-c2ccccc2)ns1)[C@@H]1CC[NH+]2CCC[C@@H]2C1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ncccn1", "O=C(Nc1nnc(C2CCCCC2)s1)c1cnc2nsnc2c1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)nc1", "Cc1nccnc1N1CCC(C(=O)Nc2ccc(Br)cc2)CC1", "Cc1ccc(-c2nnc(C(=O)Nc3nnc(C)s3)s2)cc1", "CC(=O)C1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "Cn1cc(-c2nc(C(=O)Nc3ccc(Cl)nc3)cs2)cn1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(c1ccc(Cl)nc1Cl)N1CCC(NC2CCCCC2)CC1", "Cc1ncncc1C(=O)N1CCC(C[NH+]2CCC(C)CC2)CC1", "CC(C)C(=O)N1CCC(C(=O)Nc2cccc(Cl)c2)C1", "O=C(N[C@@H]1CC[C@@H]2CCC[NH+]2C1)c1nnc(C2CCCCC2)s1", "Cc1nnc(NC(=O)[C@@H]2CCC[C@H]2c2ccc(F)cc2)s1", "O=C(Nc1ccc(O)cn1)N1CCC(N2CCCC2=O)CC1", "CC(C)C[NH+]1CCC(NC(=O)C2CCCC(F)(F)C2)CC1", "Cc1nnc([C@H](C)CC(=O)NC(=O)[C@H](C)CC2CC2)s1", "O=C(NCc1ccc(Cl)c(Cl)c1)N1CCn2cnnc2C1", "Clc1ccc(CNCc2nc3c(s2)CCCC3)cc1Cl", "O=C(Cc1nc2ccccc2s1)NCc1ccc([O-])nc1", "Cc1nccnc1C(=O)N1CCCC(Cc2ccc(Cl)cc2)C1", "Cc1cnc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cn1", "O=C(Nc1ccc(Cl)cc1Cl)C1CC[NH+](C2CCCCC2)CC1", "CCn1nnc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c1C", "C[C@@H]1CCCC[C@H]1C(=O)Nc1cccnc1N1CC[NH+](C)CC1", "CC1CCCN(C(=O)NCC2CN(C3CCCCC3)CCO2)C1", "O=C(Nc1ncc(Cl)cc1Cl)C1CCN(c2ccccn2)CC1", "C[C@@H]1CCCCN1C(=O)CC(=O)NCC1CCCC1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "C[C@@H]1CC[NH+](CC2CCN(C(=O)c3ccc(Cl)s3)CC2)C1", "Clc1cccnc1C[NH+]1CCC(c2nc(C3CC3)no2)CC1", "O=C(NC1CC[NH+](C2CCOCC2)CC1)c1ccc(Cl)nc1Cl", "Cc1nc(NC2CCN(C(=O)c3cnccn3)CC2)ncc1Cl", "CC(N)c1nnc(CNC(=O)C2CCCCC2)s1", "O=C(N[C@@H]1C[C@@H]2CCCC[NH+]2C1)c1nnc(C2CCCCC2)s1", "Cc1ccnc(NC2CCN(C(=O)[C@@H](C)C3CC3)CC2)n1", "Clc1ccc(N2CC[NH+](Cc3nc(C4CC4)ns3)CC2)nc1", "O=C(c1cnccn1)N1CCC(Nc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCC(C[NH+]2CCSCC2)CC1", "Cc1cc(Cl)cnc1C(=O)N1CCC(OC(C)(C)C)CC1", "O=C(Nc1nnc(C2CCCCC2)s1)c1cc2ccccc2s1", "CC(=O)N1CCC(NC(=O)c2ccc(Cl)c(Cl)c2)CC1", "CC(C)[NH+]1CCC(NC(=O)CCc2ccc(Br)cn2)CC1", "Cc1cccnc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3nccc(C)n3)CC2)cn1"], "t_gen": 36.973, "t_surrogate": 0.0, "t_oracle": 36.973, "t_ddpp": 4.554, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1375, "cumulative_ddpp_steps": 2750, "wall_sec": 2195.451, "elapsed_sec": 41.528}
{"epoch": 55, "f_star": 0.1528325080871582, "n_oracle_calls": 6944, "epoch_fa_scores": [-0.848987877368927, -0.719980001449585, -1.6007035970687866, -1.536967396736145, -0.7158160209655762, -1.080141544342041, -0.6265593767166138, -0.427953839302063, -0.8788153529167175, -0.4035870134830475, -0.7521893978118896, -0.6331536769866943, -1.2959837913513184, -0.7700775265693665, -1.007508397102356, -0.682031512260437, -0.7336592078208923, -0.534331738948822, -0.8798885345458984, -0.7734801173210144, -1.0363327264785767, -0.8857759237289429, -0.7799808979034424, -0.5388057827949524, -0.8871724605560303, -0.8723591566085815, -0.6212484240531921, -0.8454592823982239, -0.8833461403846741, -0.14330974221229553, -0.940608024597168, -0.5170706510543823, -1.1322368383407593, -1.0025352239608765, -0.7154785990715027, -1.1158545017242432, -1.1614941358566284, -0.9479687809944153, -0.7488493323326111, -1.4179819822311401, -1.2793056964874268, -0.3972352147102356, -0.7458139657974243, -0.8203871846199036, -0.48535364866256714, -0.583252489566803, -0.9883046746253967, -0.8653793334960938, -0.5483614206314087, -0.5267465710639954, -0.9213067889213562, -0.7021898031234741, -0.6277550458908081, -0.45489659905433655, -0.6705953478813171, -0.715183675289154, -0.7572229504585266, -1.4434623718261719, -0.951113224029541, -0.6873994469642639, -1.2044180631637573, -0.8448827266693115, -0.9515624642372131, -1.1155459880828857, -0.9524898529052734, -1.5304160118103027, -0.3655245900154114, -0.7112644910812378, -0.6455963253974915, -0.8653048872947693, -0.6622621417045593, -0.9293645024299622, -0.7595985531806946, -0.8250539898872375, -0.6407350897789001, -0.6370375752449036, -0.9126754999160767, -1.6432300806045532, -0.6832470297813416, -0.29871270060539246, -0.4401891231536865, -0.43896621465682983, -1.4986438751220703, -0.7010469436645508, -1.0269057750701904, -1.0746852159500122, -1.256939172744751, -0.4716671407222748, -0.9559153318405151, -0.854897141456604, -0.9206123352050781, -0.995214581489563, -0.8327355980873108, -0.3156745731830597, -0.5311098694801331, -0.7535724639892578, -0.7670596837997437, -0.6314959526062012, -0.4589375853538513, -0.6965699195861816, -1.1132036447525024, -0.639204740524292, -0.5803936719894409, -0.6769464612007141, -0.8077859282493591, -0.624442458152771, -0.7945607900619507, -0.6885083317756653, -0.8135143518447876, -0.6475908160209656, -0.9762101173400879, -0.4497666656970978, -0.7707712650299072, -1.7247551679611206, -0.8859664797782898, -1.0555567741394043, -0.7536547183990479, -0.6660662293434143, -0.9216983914375305, -0.48459336161613464, -0.746154248714447, -0.40043163299560547, -0.628383457660675, -0.8800044059753418], "epoch_fa_smiles": ["Fc1ccc(CNc2ncc(-c3ccc(F)cc3)nn2)cc1", "CC(=O)[C@@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cn2)C1", "O=C(Cc1ccc(Cl)cc1)N[C@@H]1CCCNC1", "C[NH+]1CCC[C@]2(CCN(C(=O)NCc3ccncc3)C2)C1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ccccn2)C1", "CN1CCC[C@@H](N2CCC[C@H]([NH2+]Cc3ccc(Cl)cc3)C2)C1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ncccn2)C1", "O=C(NC1CCN(c2ncccc2Cl)C1)c1ccc(Cl)cc1Cl", "O=C(c1ccncc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)s2)cc1", "O=C(c1ccccn1)N1CCN(C(=O)c2ncc(Cl)s2)CC1", "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(Cl)nc3)C2)s1", "C1CCC2(C1)CC[C@H]([NH2+]Cc1nc(C3CCOCC3)ns1)C2", "O=C(c1cnccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "CC1CC[NH+](Cc2ccc(C(=O)N3CCSC[C@@H]3C)cc2)CC1", "O=C(c1ccc(-c2nn[n-]n2)nc1)N1CCN(C2CCC2)CC1", "Cc1nnc(N2CC[C@H](NC(=O)c3ccc(Cl)cn3)C2)s1", "O=C(Nc1ncc(Cl)cc1Cl)c1cccc(-c2ccccn2)n1", "C[NH+]1CCC(C(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2)CC1", "O=C(c1ccccc1)N1CCN(C(=O)c2nc(Cl)ns2)CC1", "O=C(NCc1ccc2c(c1)CCCN2)c1ccc(Br)cc1", "O=C(Cc1nc2cccnc2s1)NCc1cccc(Cl)c1", "Cc1ccc(N2CCC(C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)nn1", "Cc1nnc(NC(=O)c2snnc2-c2ccc(Cl)cc2)s1", "Cn1nc(C(=O)NC[C@@H]2CCCC[C@H]2[NH3+])c2ccccc21", "Cc1ccc(C(=O)N[C@H]2CCN(C3CCCCC3)C2=O)nn1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "Cc1cnc(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c(C)n1", "Cc1cc(-c2ccccc2)nc(CNc2ccc(Br)cc2)n1", "Clc1cc(Cl)c(CNc2nc(-c3ccccn3)ns2)c(Cl)c1", "Cc1nn(C)nc1NC(=O)c1cnn(-c2ccccc2)c1", "O=C(Nc1nc(Cl)cnc1Cl)[C@@H]1CCC[C@@H](c2ccccc2)C1", "C[C@H]1C[NH+](Cc2ccncc2)CCN1Cc1ccc(Br)cc1", "Cc1ccc(NC(=O)C2CCN(c3ccccn3)CC2)c(C)c1", "Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)nn1", "O=C(NC1CCCCC1)c1cnc2c(n1)CCC2", "CC[C@@H](F)CC[NH+]1CCC(C)(NC(=O)c2ncns2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "C[C@@H]1CCCC[NH+]1CC(=O)Nc1ccc(N2CCOCC2)cc1", "COc1ccc(CN2CCN(C(=O)C(C)(C)F)CC2)cc1", "Cc1nnc(C[NH2+]C2CCN(c3ccc(Cl)cc3Cl)CC2)s1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nn1", "Cc1cn(C)nc1C(=O)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1", "O=C(c1ncc(Cl)cc1Cl)N1CCC(Nc2ncccn2)CC1", "O=C(Nc1nc2nccnc2s1)c1cnc(-c2ccccc2)s1", "Cc1nn(C)cc1NC(=O)c1cnn(-c2ccccn2)c1", "CC1(NC(=O)c2ccc(Cl)cn2)CCN(c2ncccn2)CC1", "CC1(C)CCn2c(CNC(=O)c3ccc(Cl)cn3)nnc21", "Cc1nnc(NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)s1", "CC(c1ccc(Cl)nc1)N1CCN(C(=O)c2cccnc2)CC1", "Cc1nc(NC(=O)c2ccc(-n3cnnn3)cc2)sc1C", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1ncccn1", "O=C(NC1CCN(c2nc(Cl)ncc2Cl)CC1)c1ccncc1", "Cc1nc(Cl)ccc1C(=O)NC1CCN(c2ncccn2)CC1", "O=C(Nc1nnc(-c2ccccn2)s1)c1ccc2sccc2c1", "O=C(Nc1cn(-c2ccccn2)nn1)c1nc2ccccc2s1", "CCc1nn(C)nc1C(=O)OCc1ccccc1", "Cc1ccc(NC(=O)N2CCOC[C@@H]2C2CCCCC2)c(C)n1", "Cc1nsc(NC(=O)c2cn(-c3ccc(Cl)cc3)nn2)n1", "O=S(=O)(c1cccc(CNc2nccs2)c1)C1CCSCC1", "Fc1ccc(CNc2nccc(N3CCCCC3)n2)cc1F", "O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)cc1", "CC(C)c1ccc(C(=O)N[C@@H]2CC[NH+](C3CCCCC3)C2)cc1", "CSc1nnc(CNC(=O)c2ccc(Cl)nc2)s1", "COC(=O)c1ccc(NC(=O)c2ncccn2)cc1", "Cc1sc(-c2ccncc2)nc1NC(=O)c1ccc(Cl)cc1Cl", "Cc1nc(-c2ccncc2)nc(NC(=O)C2CCCCC2)c1C", "O=C(Nc1nnc(-c2ccncc2)s1)c1cc(O)c(Cl)s1", "O=C(N[C@@H]1CCN(c2ccccn2)C1=O)c1ccc(Cl)nc1", "O=C(Nc1ccc(F)cc1Cl)c1nccnc1-c1cccnc1", "C[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)c2cccnc2)CC1", "Cc1nc(NC(=O)c2cnn(-c3ccccc3)n2)sc1C", "Cn1nc(C(=O)N2CC[C@H](Cc3ccccn3)C2)cc1Cl", "Cc1nnc(N2CCC(NC(=O)c3ccc(Cl)nc3)C2)s1", "Cc1nc(-c2ccc(NC(=O)c3nnc(C)s3)cc2)n[nH]1", "COc1cncc(NC(=O)c2cccc3c2NC(=O)CS3)c1", "O=CN[C@@H]1CCC[C@@H]1c1ccc(Cl)cc1", "Cc1ccc(C(=O)Nc2nnc(C3CCCC3)s2)cc1Cl", "Cn1ncnc1C(=O)N1CCC(Nc2ncc(Cl)cc2Cl)CC1", "O=C(Nc1nn[n-]n1)c1cnnn1-c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(-c2nn[n-]n2)sn1", "C[C@@]1(O)CCN(C(=O)Nc2ccc(-c3nccs3)cc2)C1", "Cc1nsc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "Cc1ccc(CNc2cc(C)nc(-c3ccncc3)n2)cc1", "C[C@]1(c2ccccc2)C[C@@H]1NC(=O)Cc1cnc(Cl)cn1", "O=C(NCc1ccc(Cl)cn1)N1CCC2(CCCCC2)C1", "Cc1nsc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "c1ccc(C[NH+]2CCN(c3nnc(-c4ccccn4)s3)CC2)cc1", "Cc1nccnc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "Cc1cc(Cl)ccc1C(=O)N1CC[NH+](Cc2ccccn2)CC1", "O=C(COc1ccccc1)N1CCC(c2nccnc2Cl)CC1", "Cc1ccc(C(=O)Nc2ccc(-c3ncccc3C)cc2)nn1", "CC(C)c1nsc([C@H]2CCCN(C(=O)c3ccncc3Br)C2)n1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)nc1Cl", "Cc1ncc(C(=O)Nc2ccc(-c3ncccn3)cc2)c(C)n1", "Cn1ncc(C(=O)Nc2cn(-c3cccc(Cl)c3)nn2)n1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)cn2)CC1", "Cc1nnc(NC(=O)c2nsc(-c3ccc(Cl)cc3)n2)s1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)nc3)cc2s1", "C[C@@H]1CC[C@@H](NC(=O)N2CC[C@@H](c3ccc(Cl)cc3)C2)C1", "Cc1ccc2sc(CNC(=O)c3ccc(Cl)nc3)nc2c1", "Cc1nc(NC(=O)[C@@H]2CCCN2c2cnccn2)sc1Cl", "O=C(Nc1ccc(F)cc1Cl)C1CCN(c2ncccn2)CC1", "CN(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cn1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ncccn2)C1", "Cc1ncc(C(=O)Nc2ccc(-c3ccncc3)cc2)c(C)n1", "O=C(c1ccc(Cl)nc1Cl)N1CC[NH+](Cc2ccncc2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2nncs2)CC1", "Cc1cnc(C(=O)N2CCN(Cc3nnc(C)s3)CC2)s1", "CC(C)c1cnc(C(=O)N2CCCC[C@H]2c2ccccc2)nc1", "Cc1nsc([C@H]2CCCCN2C(=O)Nc2nnc(C)s2)n1", "Nc1ccc(C(=O)NC2CCN(c3ccc(Cl)cn3)CC2)cn1", "O=C1CCCCN1C1CCSCC1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "C[NH+]1CCN(c2cccc(CNc3ccc(Cl)cn3)c2)CC1", "Cc1nccnc1N1CCC(NC(=O)[C@@H]2CCCC[C@@H]2[NH3+])CC1", "Cc1nc(C(=O)NC2CC[NH+](C3CCCC3)CC2)sc1Cl", "O=C(c1ccc(C[NH+]2CCCC2)cc1)N1Cc2nccnc2C1", "Clc1ccc(OCc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "C[C@@H]1CCCC[NH+]1C1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "Cc1cc(Cl)ccc1NC(=O)c1nnc(-c2ccccc2Cl)s1", "Cc1ncc(C(=O)NC2CCN(c3ncccc3Cl)CC2)cn1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)n1"], "t_gen": 35.615, "t_surrogate": 0.0, "t_oracle": 35.615, "t_ddpp": 4.38, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1400, "cumulative_ddpp_steps": 2800, "wall_sec": 2235.447, "elapsed_sec": 39.995}
{"epoch": 56, "f_star": 0.1528325080871582, "n_oracle_calls": 7068, "epoch_fa_scores": [-0.8058125972747803, -0.8081933856010437, -1.1168841123580933, -1.0109953880310059, -0.9645066261291504, -1.7031701803207397, -1.0313217639923096, -0.6622903943061829, -1.1501182317733765, -0.7325679659843445, -1.5473504066467285, -0.5296486616134644, -1.5167721509933472, -0.9700384736061096, -0.6637119650840759, -0.7758855819702148, -0.9272896647453308, -1.150896668434143, -0.6471871733665466, -0.7726687788963318, -0.5795658230781555, -0.5724387168884277, -1.1163825988769531, -0.9450159072875977, -0.8518849611282349, -1.1190911531448364, -0.6794466972351074, -0.6771348714828491, -1.3029427528381348, -1.093671441078186, -0.9540247917175293, -1.4829951524734497, -0.9069708585739136, -0.6732020378112793, -0.640516996383667, -0.7500675916671753, -0.8194038271903992, -0.7925075888633728, -0.9912747144699097, -0.9971777200698853, -1.7544957399368286, -1.2163875102996826, -0.8288906812667847, -0.7024968266487122, -0.8077180981636047, -0.8793594837188721, -0.37747547030448914, -0.5936976671218872, -0.6862350106239319, -0.614533543586731, -1.214829921722412, -0.5716481804847717, -0.7853640913963318, -0.42291197180747986, -0.7699785232543945, -0.6907109618186951, -1.1362501382827759, -0.7938101291656494, -0.6287172436714172, -0.9808618426322937, -0.7665300369262695, -1.5393931865692139, -0.7997066378593445, -0.8863165378570557, -0.6892005801200867, -0.5962783694267273, -0.8242353200912476, -0.8667972087860107, -0.9148987531661987, -0.7913687229156494, -1.0492750406265259, -1.1513192653656006, -0.8637519478797913, -0.600189208984375, -0.6176980137825012, -1.1192835569381714, -0.9114915728569031, -1.5799187421798706, -0.5449023246765137, -0.8153605461120605, -1.1026880741119385, -0.900985836982727, -0.8932010531425476, -1.1432048082351685, -0.804380476474762, -1.0086878538131714, -1.2461602687835693, -0.8315908908843994, -0.801714301109314, -0.9955224394798279, -0.6517534852027893, -0.879202663898468, -0.6528038382530212, -1.550089716911316, -0.8486902117729187, -0.406131386756897, -0.7853785157203674, -0.8542966842651367, -1.167190670967102, -0.7378358840942383, -1.0536466836929321, -0.7699939608573914, -0.8098137974739075, -1.2069495916366577, -0.9704364538192749, -0.7973065972328186, -0.8166004419326782, -0.9085736870765686, -0.7922472357749939, -0.6913827061653137, -0.4266250729560852, -1.050429105758667, -0.8327583074569702, -0.9844087958335876, -0.9508649110794067, -1.349118709564209, -0.3661588728427887, -0.6971423625946045, -0.7644849419593811, -0.8321695923805237, -1.1322548389434814, -0.7403632402420044, -0.8366687297821045, -1.0290017127990723], "epoch_fa_smiles": ["Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccncc2)c(C)n1", "Cc1ccc(C(=O)Nc2ccc(-c3ccncc3)cc2)c(Br)n1", "CC(C)(C)NC(=O)c1ccc(N2CCCSC2=O)cc1", "O=C1CC[C@H](N[C@@H]2CCCSC2)C(=O)N1CC1CCCCC1", "Cn1cccc1C(=O)Nc1cn(-c2ccc(Cl)cc2)nn1", "CC(=O)Oc1ccc([N+]Cc2ccccc2)cc1", "Fc1cc(CN2CC[NH+](Cc3cccnc3)CC2)ccc1Cl", "O=C(Cc1ccc(Cl)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "Cc1cncc(C(=O)Nc2ccc(N)cc2C(N)=O)c1", "Cc1ccc(-c2nnc(NC(=O)c3cnn(C)n3)s2)cc1", "COc1ccc(CNS(=O)(=O)c2cccc(N)c2)cc1", "CC(C)(C)SC1CCN(c2nnc(-c3cccnn3)s2)CC1", "C[C@H](CNC(=O)C[NH+]1CCOCC1)Cc1ccc(Cl)cc1", "O=C(C[C@H]1CCn2nnnc2C1)NCc1ccc(F)cc1", "Cc1nsc(NC(=O)c2cnn(-c3ccc(F)cc3)n2)n1", "C[NH+]1CCN(c2nccc(C(=O)Nc3ccccc3Cl)n2)CC1", "Nc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)nc1", "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cn1", "Cc1cnc(C(=O)N2CCN(Cc3nnc(C)s3)CC2)s1", "Cc1nsc(N2CCC[C@@H](NC(=O)c3cnn(C)c3)C2)n1", "O=C(c1ncc(Cl)cc1Cl)N1CC[NH+](CC2CCCCC2)CC1", "O=C(Nc1ccc(Cl)cc1F)c1ccc(C2CCCCC2)nn1", "Cc1ccc(C[NH+]2CCC(C(=O)N3CCC(C)CC3)CC2)cc1", "Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2c2ccc(Cl)cc2)cn1", "CC(C)c1nnc(N2CC[NH+](Cc3cccc(F)c3)CC2)s1", "CC(C)Cc1ccc(C(=O)NC2CC3=CCN=C3C2)cc1", "O=C(N[C@H]1CCCC[C@H]1c1ccccc1Cl)c1ccc(Cl)cn1", "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1Cl)c1ccc(Cl)cn1", "CC(C)(C)C(=O)NCc1ccc(N2CCNC2=O)cc1", "O=C(Cc1ccc(Cl)nc1)N1CC[NH+](CC2CCC2)CC1", "Cc1nccnc1C(=O)Nc1ccc(N2CCC[C@@H](C)C2)cc1", "Cc1ccc(NC(=O)N(C)Cc2nccs2)cc1", "Cc1nnc(-c2ccc(NC(=O)[C@@H]3CC[NH+](C)C3)cc2)s1", "O=C(c1cccnn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "Cc1cnc(C(=O)Nc2cnc(C(C)(C)C)nc2)c(Cl)c1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)nc3)cn2n1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)nn1", "Cc1cc(C(=O)Nc2ccc(N3CCCC[C@@H]3C)nn2)ccn1", "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)C2CCCCC2)CC1", "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2F)cn1", "CC(C)N1CCN(C(=O)C=O)CC1", "CC(C)c1ccc(NC(=O)CN2CC[C@H](C)C2=O)cc1", "Cc1cc(NC(=O)c2ccns2)nn1-c1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1F)C1CCN(c2cccnn2)CC1", "Clc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cc1cc(C(=O)Nc2ncc(-c3ccccc3)s2)nn1C", "Clc1ccc(-n2nnnc2SCc2ccc(Cl)cc2Cl)cc1", "O=C(Nc1ccc(-c2cccnn2)cc1)c1ncc(Cl)cc1Cl", "C[C@H]1CCC[C@H]1NC(=O)c1nc(-c2ccc(Cl)cc2)ns1", "Cn1nc(-c2ccc(Cl)cc2)nc1SCc1ccc(Cl)cc1", "Cc1ccc(C(=O)N2CC[NH+](CCc3cccnc3)CC2)cn1", "Clc1ccc(SCc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(CNc2nccc(-c3ccccc3)n2)c(Cl)c1", "O=C1c2ccccc2C(c2ccc(Cl)cc2)N1c1cccc(-c2cccnc2)c1", "Cc1nnn(C)c1C(=O)Nc1ncc(-c2ccccc2)s1", "Cn1ncc(C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)n1", "O=C(c1ccc(Cl)nc1)N1CCN(CCc2ccccc2)CC1", "Cc1nn(-c2ccccc2)nc1C(=O)N1CCC[C@@H]([NH+](C)C)C1", "Clc1cccc(-c2noc(CNc3ccc(Cl)cc3Cl)n2)c1", "C[C@H](Cc1ccccc1)Nc1nnnn1-c1ccc(Cl)cc1", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ncccc2Cl)CC1", "O=C(Cc1ccc(Cl)cc1)C(=O)NCc1ccccc1", "O=C(c1ccc(Cl)nc1)N1CC[NH+](Cc2ccncc2Cl)CC1", "O=C(Nc1ccc(Cl)nc1)c1ccc(N2CCCC2=O)nc1", "Cc1csc(-c2csc(NC(=O)c3ccc(Cl)cc3)n2)n1", "Cc1cnc(-c2nnc(NC(=O)c3cccc(Cl)c3)s2)s1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCO2", "O=C(Nc1ccc(N2CCCC2=O)nc1)c1ccc(Br)cn1", "O=CNC(=O)N1CCN(C(=O)c2ccc(F)c(Cl)c2)CC1", "O=C(c1ccc(Cl)s1)N1CCN(C(=O)C2CCCCC2)CC1", "CS(=O)(=O)c1ccccc1NC(=O)Nc1nccnc1Cl", "Fc1ccc(C[NH+]2CCN(Cc3ccccn3)CC2)cc1Cl", "CC(C)Cc1ccc(NC(=O)N2CCc3nccnc3C2)cc1", "Cc1ccc(-c2nnc(NC(=O)c3nc(C)ns3)s2)cc1", "O=C(NC1CCC(c2nc3ccccc3s2)CC1)c1nncs1", "CC(C)(O)CNC(=O)[C@H]1CCCCN1c1ccc(Cl)cn1", "Cc1ccc(C(=O)N2CCC[C@H]2C[NH+]2CCC[C@H]2C)nn1", "Cc1ncc(CNC(=O)NC2CCCCC2)cn1", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "Cn1ccc(C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)n1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cn3)CC2)cc1", "Cc1ccc(CSc2nccc(-c3ccc(Cl)cc3)n2)cc1", "O=C(Nc1ccc(N2CCCC2=O)nc1)c1ccc(Cl)cn1", "Cc1ccc([C@H]2C[C@H](NC(=O)c3ccc(C)nc3)C2)cc1", "Cc1nc(C(=O)NC2CC[NH+](CC(C)(C)C)CC2)c(C)s1", "Cc1cccc(C(=O)Nc2ccc(N3CCCC3=O)nc2)n1", "O=C(NCc1ncccn1)Nc1cccc(I)n1", "Cn1c(CN2CCN(c3nccs3)CC2)nnc1-c1ccccc1", "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccn2)CC1", "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2[NH+]2CCCCCC2)nn1", "O=C(N[C@@H]1CC[C@H](c2nn[n-]n2)C1)c1ccc(Cl)c(Cl)c1", "O=C(N[C@@H]1CCCN(CC(F)(F)F)C1)c1cncc(Cl)c1", "Clc1ccc(CCSc2nnc(-c3cccc(Cl)c3)s2)cc1", "O=C(NCc1ccc(Cl)cc1)Nc1ncccn1", "O=C(c1cccnc1)N1CCN(Cc2ccc(Cl)cc2F)CC1", "O=C(Nc1ncc(Cl)nc1Cl)C1(c2ccc(Cl)cc2)CC1", "C[C@H]1CCCC[C@H]1C[NH+]1CCN(C(=O)c2cncc(Cl)c2)CC1", "O=C(C1CC1)N1CCC(c2ccc(N3CCOCC3)nn2)CC1", "O=CSCC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)nn1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)N1CCCCC1", "Cc1nsc(N2CCC[C@@H](C(=O)N[C@@H]3CC[C@H](C)C3)C2)n1", "Cc1ccc(C(=O)Nc2ccc(N3CCOCC3)nc2)c(Cl)n1", "CCOc1ccc(C(=O)Nc2nc(C)ns2)cn1", "CC1CCC(NC(=O)Cc2nc(C3CCCCC3)ns2)C1", "O=C(Cc1nnc(C2CC2)s1)Nc1nnc2ccccn12", "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)nc1)[C@@H]1CCCCO1", "C[C@@H]1C[NH2+]CC[C@H]1C(=O)N[C@@H]1CCC[C@H](c2ccc(F)cc2)C1", "c1cc2c(cc1CSc1ncc(-c3nn[n-]n3)s1)OCCO2", "Cn1ncc(C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)n1", "CCn1nc(C)c(CC(=O)Nc2ccc(Cl)cc2Cl)c1C", "CC(C)c1ccc(CC(=O)N2CCC(C(C)N)CC2)cc1", "COc1ccc(NC(=O)Cc2ccc(Cl)c(Cl)c2)cc1F", "O=C(CC1CCCC1)Nc1nnnn1-c1ccc(Cl)cc1", "Cc1nnc(CC(=O)NC[C@@H]2CCCC(F)(F)C2)s1", "O=C(Cc1ccc(Cl)cc1)N1CC[C@H](Cn2cncn2)C1", "Cn1c(-c2ccc(Cl)cc2Cl)cnc1C(=O)Nc1ncccn1", "Cc1cnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "c1csc(CSc2nnc(-c3ccc4c(c3)OCCO4)s2)n1", "O=C(Nc1ncc(Br)cn1)c1ccc(N2CCCC2=O)cc1", "O=C(c1ccc(Cl)cn1)N1CCC[C@@H](Cc2ccccc2)CC1", "Cc1cnc(C(=O)N[C@H](C)Cc2ccc(Cl)cc2)c(C)n1", "Cn1cc(C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)cn1", "O=C(O)C1CCN(C(=O)c2cnc(-c3ccccc3)s2)CC1"], "t_gen": 35.335, "t_surrogate": 0.0, "t_oracle": 35.335, "t_ddpp": 4.063, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1425, "cumulative_ddpp_steps": 2850, "wall_sec": 2274.845, "elapsed_sec": 39.398}
{"epoch": 57, "f_star": 0.1528325080871582, "n_oracle_calls": 7192, "epoch_fa_scores": [-0.8721954226493835, -0.8756445646286011, -1.1003221273422241, -0.47053247690200806, -1.2485456466674805, -1.031536340713501, -0.9728612899780273, -0.6120131611824036, -0.31218764185905457, -1.0847268104553223, -1.4391698837280273, -0.48834508657455444, -0.7221871614456177, -0.6059785485267639, -0.7338935136795044, -0.7231356501579285, -0.46675702929496765, -1.435227632522583, -0.6844672560691833, -0.6958557367324829, -0.7034595012664795, -0.6422228813171387, -0.7080001831054688, -0.8426617980003357, -0.6414750814437866, -0.48993533849716187, -0.929175078868866, -0.7250391244888306, -0.7451437711715698, -0.8549765944480896, -0.7165659070014954, -0.7218729853630066, -0.6015903353691101, -0.9104248285293579, -0.7208361625671387, -0.7062927484512329, -0.7762299180030823, -0.7069879770278931, -0.7733820676803589, -0.916989266872406, -0.7519738078117371, -0.8729753494262695, -0.784803569316864, -1.1032748222351074, -0.8715004920959473, -0.6551942229270935, -1.1807005405426025, -1.4039678573608398, -0.6018219590187073, -0.7963985800743103, -1.0232123136520386, -0.7221255898475647, -0.7247979640960693, -1.0412172079086304, -0.614632248878479, -0.7537291646003723, -1.4305332899093628, -0.8612246513366699, -1.0108565092086792, -0.9985613226890564, -1.0247302055358887, -0.6700077056884766, -1.0399649143218994, -0.9916585087776184, -0.5398039221763611, -0.6631813049316406, -1.0919029712677002, -0.6344527006149292, -0.7882863283157349, -0.8769720196723938, -2.5206708908081055, -1.2596933841705322, -0.613628625869751, -0.8867180347442627, -0.8520550727844238, -0.782063364982605, -0.7984815835952759, -0.5992546081542969, -0.6011798977851868, -0.705729067325592, -0.980221152305603, -1.0817298889160156, -0.5315079689025879, -0.8546275496482849, -0.6084779500961304, -0.8705424070358276, -0.7421321272850037, -0.6375946998596191, -0.693817138671875, -0.8403304219245911, -0.5931590795516968, -0.6482006907463074, -0.4628995358943939, -0.6352824568748474, -0.583264946937561, -0.747165322303772, -1.2162832021713257, -0.884033203125, -0.8122532367706299, -0.7611944079399109, -0.9186525344848633, -1.164300799369812, -0.5934580564498901, -0.7062700986862183, -0.6012983322143555, -0.9176429510116577, -0.6115192770957947, -0.5932760834693909, -0.7948223352432251, -1.3075695037841797, -0.8730762600898743, -1.0661303997039795, -0.6703637838363647, -0.7701535820960999, -0.7559661269187927, -0.6951839327812195, -0.8074464201927185, -0.7915573716163635, -0.5237262845039368, -0.6636946797370911, -0.3882688283920288, -0.8312268853187561, -0.6154037117958069, -0.7061840891838074], "epoch_fa_smiles": ["O=C(Nc1ccc(Cl)nc1)c1ccc(N2CCOCC2)cc1F", "c1ccc(-c2ccc(Cc3nc(-c4ccncc4)ns3)cc2)nc1", "C[C@@H]1CCC[C@@H](NC(=O)c2ccc(N3CCSCC3)cc2)CC1", "Cc1nnc(Nc2ccc(-c3nnc(C4CCCCC4)s3)cc2)s1", "CCCOCc1noc(Cc2ccc(Cl)cc2Cl)n1", "O=C(C[NH+]1CCc2ccccc2CC1)NCc1ccc(Cl)nc1", "c1ccc(-c2ccc(Nc3nnc(-c4ccncc4)s3)cc2)cc1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ncc(Cl)nc1Cl)c1cccc(C(F)(F)F)n1", "CC(C)CCC[NH+]1CC[C@@H](NC(=O)c2ccc(Cl)nc2)C1", "Cc1ccc(CNC(=O)Cc2ccc3c(c2)CCO3)cc1", "O=C(Nc1nc2nccnc2s1)c1nnc(-c2ccccc2)s1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "Cc1nc(NC(=O)c2ccc(-c3nn[n-]n3)cn2)sc1C", "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)nn1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1cc(Cl)cc(Cl)c1CNc1ccc(-c2nn[n-]n2)cc1", "c1nnc(CNc2ccc(Cn3cnnn3)cc2)s1", "Cc1nnc([C@H]2CCCN2C(=O)Nc2ccc(Cl)nc2)s1", "O=C(NCc1ccc(Cl)cc1Cl)c1cc2n(n1)CCCC2", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ncccc2s1", "Cc1nccnc1C(=O)NC1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1ncccc1Cl)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1nc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n[nH]1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2ncsc2n1", "Cc1nc2c(nc1C(=O)NCc1ccc(Cl)nc1)CCC2", "C[NH+]1CCN(c2ccnc(NCc3ccc(Cl)cc3)n2)CC1", "O=C(Nc1ccc(-c2ncccc2Cl)cc1)c1ccc(Cl)nc1", "C[NH+]1CCN(c2ccc(NC(=O)c3nccnc3Cl)cc2)CC1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)nn1", "Cc1nc2c(s1)CN(C(=O)NCc1ccc(F)cc1)CC2", "Clc1ccc(CCSc2nnn(-c3ccc(Cl)cc3)n2)cc1", "Cn1ncc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "Cc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)nn1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(Cl)nn1", "O=C(Nc1nc2ccccc2s1)C(=O)Nc1ccncc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)C1(c2cccc(Cl)c2)CC1", "c1cncc(-c2ccc(Nc3nnc(-c4cccnc4)s3)nn2)c1", "c1ccc(-c2ccc(C[NH+]3CCC[C@@H](c4nc[nH]n4)C3)nn2)cc1", "Cc1nc(Cl)ccc1C(=O)Nc1ccc(N2CCNCC2)cc1", "Cc1cc(C)nc(NCc2ccc(C(F)(F)F)cc2)n1", "Cn1cc(C(=O)NCc2ccc(Cl)nc2)c2cccnc21", "c1cc(-c2nnns2)ccc1CNCC1CCCS1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "O=C(Nc1nccc(Cl)c1Cl)C1CCN(c2ccccn2)CC1", "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cn1", "Cc1nsc(-c2ccc(NC(=O)c3nnc(C)s3)cc2)n1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)nc3)cc2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nnnn2c1", "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(Cl)cn3)C2)s1", "O=C(CC1CCCCC1)Nc1cccc(-c2ccccc2Cl)n1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1ccc2[nH]ncc2c1", "C[C@@H]1CC[NH+](CC(=O)NCc2ccc(Cl)cc2)C[C@H](C)O1", "O=C(c1ccc(Cl)cc1F)N1CCN(Cc2ccncc2)CC1", "Cc1ccc(CNC(=O)c2cnc3c(n2)CCCC3)cc1", "Cc1ccc(CNC(=O)c2ccc3[nH]ncc3c2)cc1Cl", "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)n[nH]1", "Clc1ccc(-c2ncc(NCc3ccc(Cl)nc3)nn2)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "C[NH+]1CCN(c2ccc(CNc3ccc(Cl)nc3)cn2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2nccnc2s1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2nsnc2c1", "Cc1ccc(NCc2ccc(N3CC[NH+](C)CC3)cc2)nn1", "Cc1cc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)sn1", "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "Cc1ccc(-c2nnc(NC(=O)c3cnn(C)c3)s2)cc1", "C", "O=C(C[NH2+][C@@H]1CCC2(CCCC2)C1)Nc1ccc(Br)cn1", "O=C(Nc1nc2ncccc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1ccc(CNC(=O)c2cn(C)c3ccccc23)nn1", "CC(C)[C@@H](C(=O)Nc1ccc(-c2nn[n-]n2)cc1)C1CC1", "Cc1nccnc1C(=O)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2ncccc2s1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)s1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nsc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(Cc1cccs1)N[C@@H]1CCN(c2ccc(Cl)nn2)C1", "Cc1nc(NC(=O)c2ccccn2)sc1Br", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)nn1", "Cc1ccc(C)c(-c2ccc(C(=O)Nc3ncccn3)nc2)c1", "Cc1nnc(C(=O)Nc2nnnn2-c2ccc(Cl)cc2)s1", "Cc1nnc(-c2cccc(NC(=O)c3cnn(C)c3)c2)s1", "Cc1ccnc(-c2ccc(NC(=O)c3nccnc3C)cc2)n1", "O=C(NC[C@@H](O)c1ccc(Cl)cc1)c1cnc(Cl)cc1Cl", "CC1CCN(c2ncc(C(=O)Nc3ncccc3Cl)cn2)CC1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1nsc(CNc2ccc(-c3cc(Cl)ccc3Cl)cc2)n1", "Clc1ccc(C[NH2+]C2CCN(c3ncc(Cl)nn3)CC2)cc1", "Cc1nc(C)c(NCc2ccc(-c3nn[n-]n3)cc2)nc1C", "Cc1nc(-c2ccc(NC(=O)c3cnc(C)s3)nc2)n[nH]1", "Cc1ccc(C(=O)NC2CCCN2c2nnc(C)s2)nn1", "Cn1cc(NC(=O)c2cnsn2)c(-c2ccc(Cl)cc2)n1", "Cc1ncccc1C(=O)Nc1ccc(Cl)nc1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "Clc1ccc(N2CCC([NH2+]Cc3ccc(Cl)nc3)CC2)nc1", "Cc1ncc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1ccc(C(=O)Nc2cnc(-c3ccccc3)cn2)c(C)n1", "CC(C)CC(=O)Nc1ccc(C(=O)N2CCCCC2C)cc1", "COc1ccc2cc(C(=O)Nc3ccc(C)nn3)c(Cl)cc2c1", "CC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(Cl)nn1", "COc1cc(Cl)c(O)c(NC(=O)c2ncc(Cl)cc2C)c1", "COc1ccc(NC(=O)c2cc(O)c3ccccc3n2)c(C)c1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "Cc1nsc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)n1", "Fc1ccc(-c2nccc(NCc3ccc(Cl)cn3)n2)cc1", "C[C@H]1CN(C(=O)Nc2ccc(N3CCCCC3)nc2)CCCO1", "Cn1ncc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "NC(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)nn1", "Cc1nnc(NC(=O)[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1nsc(NC(=O)[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "Clc1cc(Cl)c(-c2nncs2)cc1Cl", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)C(C)C)nn1", "NC(=O)c1cccc(C(=O)Nc2cc(Cl)nc(Cl)c2)n1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "Cc1nc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)sc1C", "Cc1nc(NC(=O)c2ccc(-c3nn[n-]n3)nn2)sc1C", "O=C(Nc1ccc(-c2nccs2)cc1)c1nc2ccccc2s1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1ccc2snc(C(=O)NCc3ccc(Cl)nc3)c2c1"], "t_gen": 34.746, "t_surrogate": 0.0, "t_oracle": 34.746, "t_ddpp": 4.651, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1450, "cumulative_ddpp_steps": 2900, "wall_sec": 2314.244, "elapsed_sec": 39.398}
{"epoch": 58, "f_star": 0.1528325080871582, "n_oracle_calls": 7316, "epoch_fa_scores": [-1.3352519273757935, -0.753015398979187, -0.5237396955490112, -0.9905800819396973, -0.7016544342041016, -0.9949513673782349, -0.8621137142181396, -0.5341006517410278, -1.062504768371582, -0.4901740550994873, -1.0799500942230225, -0.7874343395233154, -1.0562800168991089, -1.212787389755249, -0.9788380265235901, -0.7727960348129272, -0.6389251947402954, -1.4556429386138916, -1.1178092956542969, -0.3107026517391205, -1.2079832553863525, -0.8462964296340942, -0.457548588514328, -0.8135985136032104, -1.088486909866333, -0.24474698305130005, -0.8051733374595642, -0.8534923791885376, -0.6527535915374756, -1.142983317375183, -0.6928068399429321, -1.0945583581924438, -1.1391853094100952, -0.9079364538192749, -0.46145713329315186, -0.5570386052131653, -1.102959156036377, -0.8979148864746094, -0.8135849237442017, -1.0592442750930786, -0.8686908483505249, -1.1079838275909424, -0.5971173048019409, -0.9443105459213257, -1.0886155366897583, -1.0522326231002808, -0.80414217710495, -1.097554326057434, -0.8665768504142761, -0.45260390639305115, -1.7513937950134277, -0.9401703476905823, -1.3699841499328613, -0.9433509707450867, -1.1970065832138062, -0.7388558387756348, -0.21621264517307281, -0.7932321429252625, -1.338150143623352, -0.7906452417373657, -1.1678084135055542, -0.22915689647197723, -0.5690149664878845, -0.4437170922756195, -0.8866059184074402, -0.5662547945976257, -0.6455357074737549, -0.7243228554725647, -0.8981449007987976, -1.0829479694366455, -0.5382429361343384, -0.9542775750160217, -1.2303366661071777, -1.2370433807373047, -0.8636839389801025, -0.6870301365852356, -0.3689425587654114, -0.5318416357040405, -0.6686245799064636, -1.0371766090393066, -1.3264535665512085, -1.154448390007019, -1.0566760301589966, -0.5416492223739624, -1.2967758178710938, -0.776364803314209, -0.8907760381698608, -0.7647135257720947, -1.0857614278793335, -0.6930420994758606, -0.9713574051856995, -0.8940138220787048, -1.2288023233413696, -0.7094425559043884, -0.9920852184295654, -0.6039758920669556, -1.5210692882537842, -1.3989031314849854, -0.716373860836029, -0.833095133304596, -0.8222867250442505, -0.5781875848770142, -0.5761967897415161, -0.5435272455215454, -1.5651123523712158, -0.3087455928325653, -0.5486341118812561, -0.6031973361968994, -0.7281574606895447, -1.0160081386566162, -0.7234359383583069, -0.8513257503509521, -0.8932825922966003, -0.8222696781158447, -0.9426347017288208, -0.8466764092445374, -0.7590753436088562, -0.8397655487060547, -1.0825810432434082, -1.4190946817398071, -0.36114266514778137, -1.1378767490386963, -0.9976606965065002, -1.3560783863067627], "epoch_fa_smiles": ["O=C(NCc1ccc(Br)cn1)Nc1ncccn1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "COc1ccc(C(=O)N2CCC([NH+]3CCC(C)CC3)CC2)nc1", "O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1CCNCC1", "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccn2)CC1", "c1ccc(CN2CCN(c3ccc(-c4nn[n-]n4)nn3)CC2)cc1", "Clc1ccc(Cl)c(CNc2nc(-c3ccccc3Cl)cs2)c1", "Oc1ccc(N2CCC([NH2+]Cc3ccc(Cl)nc3)CC2)cc1", "Fc1c(Cl)cc(CNCc2ccc(Cl)cc2Cl)cc1Cl", "CCc1nnc(C(=O)NC[C@H]2CCC[C@@H](C)C2)s1", "COc1cc2c(s1)CC[C@H](NC(=O)c1ccc(C)nn1)C2", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2O)CC1", "Nc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cn1ncc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)n1", "Cc1nnc(-c2ccc(NC(=O)c3cn(C)nn3)cc2)s1", "Cc1ccc(C(=O)NCc2nc3ccc(Cl)cc3s2)nn1", "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "Cc1ccc(N2CCC(COc3ccc(Cl)cc3)CC2)nn1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)cn1", "COc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)cn1", "Cc1nnc(NC(=O)c2nc(-c3ccc(Cl)cc3)ns2)s1", "C[C@@H]1C[NH+](Cc2nnc(Cc3ccc(Cl)cc3)s2)[C@@H](C)CO1", "Cc1cccnc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "Clc1cnc(CNCc2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1", "O=C(Cc1nc2cncnc2s1)NCc1ccc(Cl)cc1", "Cc1nc(CNc2ccc(F)cc2)nc(-c2ccccc2)n1", "COc1ccc(Cc2nc(-c3ccc(Cl)nn3)no2)cc1Cl", "Cc1ccnc(N[C@H]2CCC[NH+](Cc3ccc(F)cc3)C2)n1", "Cc1cc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)nn1C", "C[NH+]1CCN(c2ccc(CNc3ccc(Cl)cc3)cn2)CC1", "NC(=O)c1nnc(-c2ccc(Cl)cc2)s1", "Cc1cnc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)n1", "Cc1nnc(NC(=O)c2nsc(-c3ccc(Cl)cc3)n2)s1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Clc1ccc(-c2ccc(Cl)cc2Cl)cc1", "Clc1ccc(N2CCC(NCc3ccc(Cl)nc3)CC2)cc1", "Fc1ccc(NCc2ccc(-c3ncc(Cl)nn3)cc2)cc1", "O=C(Cc1ccc2c(c1)CCC2)NCc1ccc(Cl)nc1", "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(Cl)nc1", "CCc1ccc(C(=O)NCc2nnn(C)n2)nc1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "O=C(Cc1cccc(N2CCCC2)c1)Nc1nnc(Cl)s1", "Cc1ccc(NC(=O)Cc2ccc(-c3ccccn3)cc2)nn1", "Clc1ccc(CNOCc2ccccc2Br)c(Cl)c1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)cc1", "CCOc1ccc(CNc2ncc(N)cc2Cl)cn1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1cnc(Cl)s1", "c1ccc(CSc2nncs2)cc1", "CSc1cccc(C(=O)NCc2nnc(C)s2)n1", "CC(C)(C)CC(=O)N[C@@H]1CCC[NH+](Cc2ncccn2)C1", "Cc1nccnc1CNC(=O)[C@H](C)Cc1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(F)cn1", "Cc1nccnc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "Clc1cccnc1CNc1nc(-c2ccccn2)nc2scnc12", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)nn1", "Cc1nnc(CNC(=O)NC2CCCCCC2)s1", "Cc1ccnc(N2CCC(CNc3ccc(Br)cn3)CC2)n1", "COC(=O)c1nsc(NCc2ccc(Cl)cc2)n1", "CCc1nc(C)nc(C)c1C(=O)Nc1ccc(Cl)cc1Cl", "COc1ncccc1CC(=O)Nc1c(Cl)cc(Cl)cc1Cl", "COc1ccc(NC(=O)c2cc(C)c(Cl)c(Cl)c2Cl)cn1", "CC[NH+]1CCCC[C@H]1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "CCn1nc(C)cc1C(=O)Nc1nc2ccc(Cl)cc2s1", "CCc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)nn1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nn1", "COc1ccc(NC(=O)c2cc(Cl)c3c(c2)CCO3)nn1", "COc1ccc(C(=O)Nc2ccc3c(c2)CC(C)O3)nn1", "O=C(Nc1ccc(-c2ccccn2)cc1)c1ncc(Cl)nc1Cl", "O=C(NCc1ccc(Cl)nc1)c1ccc2c(c1)CCCN2", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)nc3)CC2)cc1", "Cc1ccc(CNc2ccc(N3CC[NH+](C)CC3)cn2)cc1", "O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N1CCC(c2nccs2)CC1", "O=C(Nc1nnc(-c2ccccc2)s1)c1nc2ccccc2s1", "Clc1ccc(-c2nsc(CNc3ccc(Cl)cc3Cl)n2)cc1", "CN(Cc1ccncc1)c1nnc(-c2ccc(Cl)c(Cl)c2)s1", "CN1CC[C@@H]([NH2+]Cc2nc(-c3ccc(Cl)cc3)ns2)C1=O", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "CCc1csc(CNc2ccc(C(N)=O)cc2)n1", "CCc1ccc(C(=O)NCc2nnc(C)s2)cc1", "CCc1nsc(C(=O)NCc2ccc(Cl)cc2)n1", "COc1ccc(CSc2ncc(Cl)c3cccc(Cl)c23)cn1", "C[C@H]1CCCCN1C(=O)C(=O)NCc1ccc(F)cc1", "Fc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Cc1nnc(NC(=O)N2C[C@H](C)C[C@@H]2c2ccccc2)s1", "Cc1nccc(NC2CCN(C(=O)c3ncccc3C)CC2)n1", "C[C@@H]1CN(C(=O)C(=O)NCc2ccc(Cl)cc2)CCS1", "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)nn1", "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)nn1", "Fc1ccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)cc1", "O=C1CSc2ccc(C(=O)NC[C@H]3CCOC3)cc2N1", "Cc1nnc(C(=O)Nc2ccnn2-c2cccc(Cl)c2)s1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ncc(Cl)cn1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "[NH3+]CCCc1ccc(CNC(=O)c2cnccn2)cc1", "O=C(NCc1cccnn1)Nc1ccc(Cl)nc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cn1", "CCc1nnc(C(=O)NCc2ncccc2Br)s1", "CCn1nnnc1CNC(=O)c1ccc(Cl)nn1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Cc1ccc(NCc2nc(-c3ccc(Cl)cc3)ns2)c(Cl)c1", "Clc1ccc(CSc2nnc(-c3ccc(Br)cc3)o2)c(Cl)c1", "O=C(NCCCF)[C@@H]1CCC[NH+](Cc2ccncc2)C1", "Clc1ccc(-c2nnc(SCc3ccccc3Cl)s2)cc1Cl", "CC[C@@H]1CCc2sc(NC(=O)c3ccc(C)nn3)nc2C1", "CCn1nnc(C(=O)Nc2ccc3c(c2)S[C@@H](C)S3)c1C", "COc1ccc(C(=O)N2CCN(c3nccc(C)n3)CC2)nn1", "CCc1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](C)O3)nn1", "CC(C)C[C@@H]1CCCN(C(=O)c2ccc(-c3nn[n-]n3)cn2)C1", "Cc1ncc(C(=O)Nc2ccc(N3CCCCC3)cc2C)cn1", "COc1ccc(C2CCN(C(=O)c3ccc(Cl)nn3)CC2)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)nn1", "Cn1cc(NC(=O)c2cc(-c3ccc(Cl)cc3)[nH]n2)cn1", "O=C(Nc1ccc(Cl)cc1C(=O)[O-])c1ccc(Cl)nc1", "Cc1noc(C[C@H]2CCC[NH+](Cc3ccc(Cl)cc3Cl)C2)n1", "Clc1ccc(CN2CC[NH+](Cc3ncccn3)CC2)cc1Cl", "COc1ccc(NC(=O)c2ccc3c(c2)C[C@@H](C)O3)nn1", "COC1(CNCc2ccc(Cl)cc2Cl)CCCCC1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "CCc1nnc(CNC(=O)c2ccc(Cl)cn2)s1", "COc1ccccc1C[C@H]([NH3+])C(=O)Nc1ccc(F)cc1"], "t_gen": 35.34, "t_surrogate": 0.0, "t_oracle": 35.34, "t_ddpp": 4.726, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1475, "cumulative_ddpp_steps": 2950, "wall_sec": 2354.31, "elapsed_sec": 40.066}
{"epoch": 59, "f_star": 0.1528325080871582, "n_oracle_calls": 7440, "epoch_fa_scores": [-0.8734017610549927, -0.5599697828292847, -1.3540948629379272, -0.7947701811790466, -0.8811522722244263, -0.7412977814674377, -0.7241626381874084, -1.6811070442199707, -0.9447952508926392, -0.8663692474365234, -0.7591273188591003, -0.29708194732666016, -0.31610971689224243, -0.6392519474029541, -0.7481020092964172, -1.1579985618591309, -0.9460648894309998, -0.6293510794639587, -1.0621185302734375, -0.8006818294525146, -1.5691888332366943, -0.7453097701072693, -0.7668612599372864, -0.6008300185203552, -0.47200170159339905, -1.4743304252624512, -1.1824678182601929, -1.0025557279586792, -0.91482013463974, -0.7722626328468323, -1.3864765167236328, -0.5581423044204712, -0.955034613609314, -0.5313941240310669, -0.8278161883354187, -1.0096639394760132, -0.6644090414047241, -0.681971549987793, -0.8509193062782288, -1.0966999530792236, -0.5525918006896973, -0.4554555416107178, -0.757698118686676, -0.9277563095092773, -0.9166342616081238, -1.0058155059814453, -0.40718159079551697, -0.972280740737915, -0.639850914478302, -0.5599742531776428, -0.5606263279914856, -0.7454667091369629, -0.7272970080375671, -0.4648481011390686, -0.8155306577682495, -0.464566707611084, -0.7536240220069885, -0.743537187576294, -0.46837788820266724, -0.33664244413375854, -0.22043153643608093, -0.41570228338241577, -0.7719319462776184, -0.9207292199134827, -0.44409582018852234, -0.7472594976425171, -0.5936647057533264, -0.7295287251472473, -0.5577453970909119, -0.8805577158927917, -1.0831201076507568, -0.8546160459518433, -1.997432827949524, -1.272509217262268, -0.7507246732711792, -0.4129614233970642, -0.5673813223838806, -0.6803131699562073, -0.9830009341239929, -0.7306575179100037, -0.8716133236885071, -1.3411931991577148, -0.6488399505615234, -0.7420607209205627, -0.9723116755485535, -0.49497461318969727, -1.1247669458389282, -0.5109856128692627, -1.1772125959396362, -0.7252420783042908, -0.25912970304489136, 0.04623185470700264, -1.0073740482330322, -0.6011017560958862, -0.5098921060562134, -0.814800500869751, -0.5453915596008301, -0.9052222967147827, -0.6552361845970154, -0.46485239267349243, -0.7329000234603882, -0.49279096722602844, -1.2650501728057861, -0.6283366680145264, -0.13425812125205994, -0.8541643619537354, -0.4554642140865326, -0.4626457989215851, -1.0684716701507568, -0.6652534008026123, -1.141003131866455, -0.9666925668716431, -0.557009220123291, -0.8669071197509766, -0.5599823594093323, -1.5697966814041138, -0.9517177939414978, -0.9013837575912476, -0.6034847497940063, -0.7260150909423828, -0.5877639055252075, -0.8005212545394897, -0.7957369089126587, -0.6753817796707153], "epoch_fa_smiles": ["O=C([O-])c1cccc(C(=O)N2CCN(c3nccs3)CC2)n1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "CCOC(=O)N1CCN(Cc2nc(C)ns2)CC1", "Cc1nc(Cl)ccc1NC(=O)C1CCN(c2ccncc2)CC1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cn3)CC2)cc1", "Cn1nc(-c2ccc(Cl)cc2)nc1COc1ccc(Cl)cc1", "c1cc(CNc2ncc3c(n2)CCC3)cc(-c2nn[n-]n2)c1", "CNC(=O)c1ccc(Cl)nn1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(NCc1ccc(Cl)nc1)c1cc2ccc(F)cc2s1", "CC(C)c1cnc(NC(=O)c2cc(Cl)c(Cl)cc2Cl)cn1", "CCc1nc2ccccc2nc1NC(=O)c1c(F)cccc1Cl", "Cc1nsc(N2CCC(NC(=O)c3ccc(Cl)nc3)C2)n1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccncc2)CC1", "Cc1nnc(C(=O)Nc2ccc(Cl)cc2)s1", "COc1ccc(N2CCN(C(=O)c3ccc(C)nn3)CC2)cc1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nc1", "CSc1ccc(C(=O)NCc2nnc(C)s2)cn1", "Cc1ccc(-c2nnc(NCc3ccc(Cl)cc3)n2C)cc1", "O=C(NCCOc1ccc(F)cc1)c1nncs1", "CCc1nnc(CNC(=O)c2ccc(Cl)nn2)s1", "Cc1cc(N)ccc1C(=O)NCCc1cc(Cl)cc(Cl)c1", "Cc1nnc(CNC(=O)c2ccc3c(c2)CCCS3)n1C", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1csc(Cl)n1", "C[NH+]1CCC[C@@]2(CC[C@@H](NC(=O)N[C@@H]3CCCSC3)C2)C1", "O=C(N[C@@H]1CCCN(c2ccccc2)C1)C1CC(F)(F)C1", "Cc1cncc(CNC(=O)c2ccc3c(c2)CCCC3)n1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC[C@@H]3C)nc2)cn1", "Cc1csc(N2CC[C@H](NC(=O)c3ccc(Cl)nc3)C2)n1", "NC(=O)[C@@H]1CCCN(CC(=O)Nc2ccc(Cl)cc2)C1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cn1cnc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(Nc1nc(C2CCCCC2)ns1)c1cnc2ncccn12", "Cc1nnc(-c2ccc(NC(=O)c3ccn(C)n3)cc2)s1", "CCc1ncc(C(=O)NC2CCC(C3=CCCCC3)C2)cn1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(I)cc3)ns2)n1", "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)nn1", "CCC(CC)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1", "CC(C)(C)c1nnc(CNC(=O)C2CC2)s1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cnc2n[nH]nc2c1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1nc(-c2cccnc2)ns1)c1cn2ccccc2n1", "C[C@H]1CCCC[C@H]1NC(=O)N1CCCC[C@@H]1c1ccc(Cl)cc1", "O=C(Cc1ccc(Cl)cc1Cl)NCCc1ccc(Cl)cc1", "CCOc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2[NH3+])c(Cl)n1", "Cc1cc(C(=O)NCc2ccc(Cl)cc2Cl)c(F)cc1F", "CC(N1CCN(C(=O)N[C@@H]2CCCSC2)CC1)C(F)(F)F", "Cc1ccc(C(=O)N[C@H]2CCN(c3nnc(C)s3)C2)nn1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ccc(NC(=O)N2CCC[C@@H]2c2nc(C)ns2)cn1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ccnc(N2CCC(NC(=O)c3cnccc3C)CC2)n1", "Cc1nsc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1ccc(N2CCC(NC(=O)c3ccccc3Cl)CC2)nn1", "Cc1cc(CNC(=O)c2ccc(Cl)s2)cc(C)c1Cl", "C[C@@H]1CCCCN(C(=O)NCc2c(Cl)cc(Cl)cc2Cl)C1", "O=C(NCc1ccc(Cl)cc1Cl)c1c(F)cc(F)cc1F", "O=C(Nc1ccc(Cl)cc1Cl)Nc1cc(Cl)cc(Cl)c1Cl", "O=C(NCc1nc2c(s1)CCCC2)c1ccc(Cl)cc1Cl", "Cn1ncc2ncc(C(=O)NCc3ccc(Cl)nc3)cc21", "Cc1ncsc1CNC(=O)c1ccc2c(c1)CC(=O)N2", "O=C(NCc1nc2cc(Cl)ccc2s1)c1cncc(Cl)n1", "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCOCC2)nn1", "Cc1nonc1C[C@H]1CCCN(C(=O)c2ccc(Cl)cc2Cl)C1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "O=C(Nc1ncc(F)cn1)c1cnc(-c2ccccc2Cl)nc1", "C[NH+]1CCC(C(=O)Nc2ccc(-c3ccccc3Cl)cn2)CC1", "C[C@@H]1CCCCN1C(=O)CNC(=O)c1cncc(Cl)c1", "Cc1nccnc1C(=O)N1CCC[C@H](Oc2ccc(Cl)cc2)C1", "CCOc1ccc(N)cc1", "CCN1CCC[C@H]1C(=O)NCc1ccc(Cl)nc1", "Cc1nc(Cl)ccc1C(=O)NCc1ccc2c(c1)CCC2", "Cc1nnc(CNC(=O)c2cc(Cl)c(F)c(Cl)c2)s1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "Cc1nnc(NC(=O)c2ccnn2-c2cccc(Cl)c2)s1", "CCCCC(=O)N1CCC[C@H](NC(=O)c2ccc(Cl)nc2)C1", "C[NH+]1CCN(c2ccc(C(=O)Nc3cccnc3Cl)cn2)CC1", "Fc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "C[S+]([O-])CN1CC[NH+](Cc2ccc(C(C)(C)C)cc2)CC1", "O=C(Nc1nc2n(n1)CCCC2)Nc1ccc(Cl)cc1Cl", "Cc1cc(Cl)ccc1CNC(=O)c1ccc2c(n1)CCC2", "O=C(Cc1nc2ccccc2s1)NCc1ccc(F)cn1", "O=C(Nc1ccc(Cl)nn1)C1CCN(c2ncccc2Cl)CC1", "O=C(NC1CCCCC1)c1ccc(N2CCN=C(O)C2)nc1", "O=C(Nc1nc2nccnc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)nc1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "CC(C)[NH+]1CCC(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)CC1", "O=C(NCc1ncc(Cl)cc1Cl)c1c(Cl)cc(Cl)cc1Cl", "O=C(NCc1csnn1)Nc1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(n1)CCC2", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2cccnc2s1", "Cc1cnc(N2CCC(C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)nc1", "C[C@@H]1CSCCN1C(=O)NCc1nc2ccc(Cl)cc2s1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cn2)CC1", "Cc1ccc(-c2ccc(Cl)cc2)cc1NC(=O)c1cnnn1C", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(NC1CCN(c2ccc(Cl)cc2F)CC1)c1cnccn1", "Cn1ccnc1C1CCC(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "Cc1ccc(C(=O)NC[C@H]2CCC3(CCCC3)O2)c(C)n1", "O=C(NCc1ccc(Cl)cc1Cl)c1cn2c(n1)CCCC2", "Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)nc(C)n1", "COc1ccc(C(=O)N2CCN(c3nccc(C)n3)CC2)cn1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "CC(C)(C)[NH+]1CCN(C(=O)Nc2cc(Cl)nc(Cl)n2)CC1", "Cc1cccc(C(=O)N2CCN([C@@H](C)c3ccncc3)CC2)c1", "O=C(c1ccc(Cl)cc1Cl)N1CCC(Nc2cnccn2)CC1", "Cn1cc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)cn1", "Cc1ccc2cc(CNC(=O)c3ccn(C)n3)ccc2n1", "Cc1cc(Cl)ccc1N1CC[C@@H](NC(=O)c2ncccc2Cl)C1", "Cc1nnc(N2CCC[C@@H]2NC(=O)c2ccc(F)cc2)s1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Fc1ccc([C@H]2C[C@@H]2C[NH2+]C[C@@H]2CCCCO2)cc1", "O=C(NCc1ccc2c(c1)CCCN2)c1ccc(Cl)nc1", "O=C(Nc1ccc(F)cc1)N1CCC[C@@H](c2ccccc2Cl)C1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "Cc1nnc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)s1", "Cc1ccc(CNC(=O)c2nn(C)c3ccccc23)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)[C@@H]1CC[NH+]2CCC[C@@H]2C1", "Cc1nnc(-c2cc(C(=O)Nc3ccc(Cl)nc3)no2)s1"], "t_gen": 35.041, "t_surrogate": 0.0, "t_oracle": 35.041, "t_ddpp": 4.7, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1500, "cumulative_ddpp_steps": 3000, "wall_sec": 2394.052, "elapsed_sec": 39.741}
{"epoch": 60, "f_star": 0.1528325080871582, "n_oracle_calls": 7564, "epoch_fa_scores": [-0.7892552018165588, -0.6479081511497498, -0.7282629609107971, -1.2598130702972412, -1.0146485567092896, -0.8076874613761902, -0.785409688949585, -0.699495792388916, -1.0953254699707031, -0.4943165183067322, -1.1242382526397705, -1.1078357696533203, -0.5156478881835938, -0.8318650722503662, -0.9820806384086609, -0.7480615973472595, -0.3401094675064087, -0.8004283905029297, -0.6014304757118225, -0.8167064189910889, -0.6943384408950806, -0.8563387989997864, -0.6870717406272888, -1.0445497035980225, -0.7468723654747009, -0.7707098722457886, -0.6212361454963684, -1.1571823358535767, -0.856497585773468, -1.073923110961914, -0.7089930176734924, -0.660092294216156, -0.6831512451171875, -0.8188842535018921, -0.7294329404830933, -0.8219438791275024, -1.33091402053833, -0.873393714427948, -0.5657626390457153, -0.5781839489936829, -0.8088728189468384, -0.8339990377426147, -1.1510632038116455, -0.8023123741149902, -1.1647961139678955, -1.0032052993774414, -0.2639795243740082, -1.006765604019165, -0.3833799958229065, -0.5702530741691589, -0.48551371693611145, -0.8877837061882019, -0.7110212445259094, -1.0945565700531006, -0.6116262674331665, -1.424888014793396, -0.8927879333496094, -0.9274029731750488, -0.2895122468471527, -0.9122976660728455, -1.0685981512069702, -0.9967790246009827, -0.9844744205474854, -1.4063571691513062, -1.1075453758239746, -1.0872353315353394, -1.0553107261657715, -0.9931337833404541, -1.0012542009353638, -0.8077090978622437, -1.107610821723938, -1.6433368921279907, -1.140432357788086, -1.029050350189209, -0.6853851675987244, -0.43819543719291687, -0.6847493648529053, -0.7478203773498535, -1.1425853967666626, -0.6086131930351257, -0.7543575167655945, -0.1690739095211029, -0.8308869004249573, -1.316185712814331, -0.9637683629989624, -0.7190504670143127, -1.0089807510375977, -0.712286651134491, -1.0629630088806152, -0.43347078561782837, -0.675064206123352, -1.23525869846344, -0.5088747143745422, -0.6735180616378784, -0.9301841855049133, -1.3819949626922607, -0.92177414894104, -0.8856380581855774, -1.4814958572387695, -0.6519052386283875, -0.748649001121521, -0.7881190776824951, -2.5206708908081055, -0.9421843886375427, -0.8477137088775635, -1.1263227462768555, -0.89494788646698, -1.190927505493164, -0.7523465752601624, -1.1060292720794678, -0.7638908624649048, -0.7771008610725403, -0.6366896629333496, -0.6976103186607361, -0.8418092727661133, -0.7026856541633606, -1.037373661994934, -0.8995450735092163, -0.7986697554588318, -0.906355082988739, -0.8430489897727966, -1.665374755859375, -0.7715893387794495, -0.6749143004417419], "epoch_fa_smiles": ["C[C@H]1CN(c2ccc(Cl)cc2)CCN1C(=O)Nc1ncccn1", "Cc1nnc(NC(=O)c2cnn(C)c2-c2ccncc2)s1", "O=C(Nc1ncc(-c2ccccc2)s1)c1ccc2nncn2n1", "CN(Cc1ccc(Cl)cc1)C(=O)C(C)(C)c1ccccc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "Cn1ncc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "Cc1cc(NC[C@H]2CCCN(c3ncccn3)C2)nc(C)n1", "O=C(Cc1ccncc1)NCCc1c(Cl)cc(Cl)cc1Cl", "C=CNC(=O)C(=O)Nc1ncccc1-c1ccc(Cl)cc1", "Cc1nnc(-c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)s1", "O=C1NCCN(C(=O)c2ncccn2)[C@H]1Cc1ccccc1", "CCc1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)nn1", "Cn1nc(-c2cnccn2)nc1NCc1ccc(Cl)cc1Cl", "Fc1ccc(CNc2cnc(-c3ccc(Cl)cc3)nn2)cc1", "Clc1ccc(-c2ccc(CNc3ccc(Cl)cn3)cc2)cc1", "Cc1ccc(NC(=O)c2nnc(-c3ccncc3)nc2C)cc1", "Cc1cc(Cl)c(Cl)cc1NCc1nc(-c2ccncc2)ns1", "C[C@H]1CN(c2ccncn2)CCN1C(=O)Nc1ccc(Cl)cc1", "O=C(Nc1nsc2ccccc12)c1nnc(-c2cccnc2)s1", "O=C(Nc1ccc(O)cc1Cl)C1CCN(c2ncccn2)CC1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1noc(C)c1NC(=O)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1nnc(-c2cc3ccccc3s2)s1)c1ccccn1", "C[C@H]1C[NH+](C)CC[C@H]1C(=O)N[C@H]1CCCCN1c1ccccn1", "O=C(NCc1ccc2c(c1)CCN2)c1ccc(Cl)cc1Cl", "Cc1nc(Br)ccc1C(=O)Nc1ccc(N2CCOCC2)nc1", "O=C(Nc1nc2ncccc2s1)c1csc(-c2ccncc2)n1", "Cc1nc2ccccc2n1CC(=O)NCc1cccnc1", "Cc1nnc(CN2CCCN(Cc3ccc(Cl)cc3)CC2)s1", "O=C(Nc1nnc(-c2ccncc2)s1)C(=O)N1CCCCC1", "Nc1nc(NCc2ccc(Cl)cc2)nc(-c2ccccn2)n1", "O=C(c1ccccn1)N1CCN(C(=O)c2nnc(Cl)s2)CC1", "O=C(c1ncc(Cl)cc1Cl)N1CCN(Cc2cccnc2)CC1", "O=C(c1cnc(C2CC2)cn1)N1CCN(c2ccccn2)CC1", "CC(C)(C)c1nsc(C[NH+]2CCN(c3ncccn3)CC2)n1", "Clc1ccnc(NC2CC[NH+](Cc3ccc(Br)cc3)CC2)n1", "Cc1ccc(C(=O)N2CCN(CCc3ccncc3)CC2)cc1", "Cc1cc(CNc2ncc(-c3ccncc3)cn2)ccc1Cl", "Cc1nc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)cs1", "O=C(Nc1ccc(N2CCCCC2)nc1)c1ncc(Cl)cc1Cl", "Cc1cccnc1-c1ccc(NC(=O)Cc2nnnn2C)cc1", "O=C(Nc1ccc(Cl)cc1O)N1CCN(c2ncccn2)CC1", "O=C(NCc1ccccc1)C(=O)N1CCSc2ccccc21", "O=C(Nc1nnc(-c2ccccc2)s1)C1Cc2ccncc2C1", "C[C@@H]1CN(c2ccc(NCc3ccncc3)nn2)C[C@@H](C)O1", "O=C(Nc1ccc(Cl)cc1)N1CCCN(c2ncccn2)CC1", "Clc1ccc(NCc2nc(-c3ccc(Cl)cc3Cl)ns2)nc1", "O=[N+]([O-])c1cnc(CNc2ccc(-c3nn[n-]n3)cc2)s1", "Clc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "O=C(NCc1ccc2n[nH]nc2c1)c1cc(Cl)nc(Cl)c1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccn3)c(Cl)c2)CC1", "O=C(NC1CCN(c2cccnn2)CC1)c1ccc(Cl)cc1Cl", "CC[C@@H](NC(=O)Cc1ncccc1F)c1ccc(Cl)cc1", "O=C(Nc1nnc(-c2cccnc2)s1)c1nc2ccccc2s1", "Cc1nn(C)cc1NC(=O)NCc1ccccn1", "Fc1ccc(CN2CC[NH+](Cc3ncc(Br)cn3)CC2)cc1", "O=C(CCc1ccc(Cl)cc1)Nc1nc2cccnc2s1", "Cc1n[nH]c(C)c1NCc1nc(-c2ccc(Cl)cc2)nn1C", "c1cncc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cn3)CC2)c1", "CC1CC(C)CN(c2ccnc(NCc3ccccc3)n2)C1", "O=C(c1ccc(Cl)cc1F)N1CC[NH+](Cc2ccncc2)CC1", "Cc1nnc(N2CCC(NC(=O)CC3CCCC3)CC2)s1", "O=C(Cc1ccc(Cl)cc1)NC[C@@H](O)Cc1ncccn1", "O=C(c1cncs1)N1C[C@@H]2C[NH+](Cc3ccncc3)CC[C@H]2C1", "Cc1ccnc(C[NH+]2C[C@H](C)C[C@H](Cc3ccncc3)C2)n1", "Cc1ccc(CNC(=O)CCc2ccc(Cl)cc2Cl)nc1", "Clc1ccc(C[NH2+]CCc2ccccc2Br)c(Cl)c1", "c1cncc(Cc2nc(-c3ccc(-c4cccnc4)nc3)no2)c1", "CC(C)N1CC[NH+](Cc2nc(-c3cccc(Cl)c3)no2)CC1", "C[C@@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Cl)cn1", "O=C(c1ccc(Cl)cc1)N1CC[NH2+]CC1", "Cc1cc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)no1", "Cc1ccc(CC(=O)NCc2nc3ccccc3s2)cn1", "Nc1nc(CNc2ccc(Cl)cn2)nc(-c2ccccc2)n1", "O=C(Nc1ccc(Cl)nn1)c1ncc(Cl)c(-c2ccccc2)n1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(F)cc1Cl", "O=C(NC1CCN(c2ccncc2)CC1)c1ccc(Cl)cc1Cl", "Cc1nc(NC(=O)Cc2cccnc2)ccc1-c1ccccc1", "Cc1ccc(C(=O)Nc2ccc(-c3ccncc3)nn2)c(Cl)n1", "Cc1nc(SCc2ccc(Cl)cc2)nc(-c2ccccc2)n1", "Clc1cc(Cl)c(CSc2nnc(-c3ccncc3)s2)cc1Cl", "Cc1ccc(C(=O)NC2CCN(c3ccccn3)CC2)c(Br)c1", "CC(C)(C)CC(=O)Nc1nccc(Cc2ccncc2)n1", "CC1(C)CC[C@@H](NC(=O)c2nnc(C3CCCCC3)s2)C1", "Cc1cnc([C@H]2CCN(C(=O)Nc3ccc(Cl)nn3)C2)s1", "O=C([O-])[C@@H]1CCCN(C(=O)c2ccnn2-c2ccccn2)C1", "O=C(Nc1ccc(-c2ccccn2)nc1)c1ccc(Cl)cc1Cl", "CC1CN(Cc2cccc(Cl)c2)CCC1Nc1ncccn1", "O=C(Nc1nccnc1-c1ccncc1)c1ncc(Cl)cc1Cl", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(-c2ccncc2)nc1", "O=C(Cc1ccc(Cl)nc1)N[C@H]1C[C@@H](c2ccccc2)C1", "Clc1ccc(OCc2nnn(-c3ccccc3Cl)n2)cc1Cl", "Nn1c(SCc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nnc(CNC(=O)Nc2nccnc2Cl)s1", "CC(C)[C@@H]1CC[C@@H](C(=O)NCc2ccnnc2)C1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2cccnc2)CC1", "Cc1nnc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)s1", "CC(C)(CCl)C(=O)NC1CC[NH+](Cc2ccccc2)CC1", "O=C(Nc1nnc(-c2ccncc2)s1)c1ccc2ncsc2c1", "O=C(c1nccnc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Clc1ccc(CNc2ccc(-c3ncncn3)c(Cl)c2)cc1", "C", "Cc1nc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)n[nH]1", "c1ccc(-c2nnc(N3CCN(Cc4cccnn4)CC3)s2)cc1", "O=C([O-])[C@H]1CCCCN1C(=O)c1ccn(-c2ccccc2)n1", "C[C@@H]1C[NH+](Cc2ccc(Cl)nc2)[C@@H](C)[C@@H]1Cc1ccncc1", "C[C@@H]1C[NH+](Cc2ccncc2)CCN1Cc1ccc(Cl)cc1", "O=C(NC1CCN(c2ccccn2)CC1)c1ncc(F)cc1Cl", "Cc1cc(N)nc(-c2ccc(OCc3ccccc3)cc2)n1", "O=C(Nc1ccc(F)cc1Cl)c1ccc(-c2ncccn2)cc1", "O=C(Nc1ccc(Cl)cc1F)[C@H]1CCCN(c2ccccn2)C1", "O=C(Nc1ccc(Cl)nc1Cl)N1CCN(c2ccncc2)CC1", "Cc1cnc(C(=O)N[C@@H]2CCCC[C@@H]2c2ccncc2)c(C)n1", "Cc1cnc(C(=O)NC2CCN(c3ccccc3)CC2)c(C)n1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ncccn2)CC1", "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "Cn1ncnc1[C@H]1CCCN(C(=O)C2(c3ccccc3)CC2)C1", "Cc1nc(Cl)ccc1NC(=O)C1CCN(c2ccccn2)CC1", "Cc1ccc(NC(=O)N2CCO[C@@H](c3cccnc3)C2)c(Cl)n1", "O=C(Nc1ccn(-c2nc3cccnc3s2)n1)c1ccccc1", "NC(=O)[C@@H]1CCCCN1c1ccccn1", "C[NH+]1CCN(c2ccc(NCc3nccnc3Cl)nc2)CC1", "O=C(Nc1ncc(N2CCOCC2)cn1)c1ccc(Cl)cc1Cl"], "t_gen": 35.328, "t_surrogate": 0.0, "t_oracle": 35.328, "t_ddpp": 4.489, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1525, "cumulative_ddpp_steps": 3050, "wall_sec": 2433.869, "elapsed_sec": 39.817}
{"epoch": 61, "f_star": 0.1528325080871582, "n_oracle_calls": 7688, "epoch_fa_scores": [-0.8191679120063782, -0.8904885649681091, -0.9454970359802246, -1.050370454788208, -0.7439382672309875, -0.8477523922920227, -0.6328389644622803, -0.646493673324585, -0.4301995038986206, -0.5997444987297058, -0.36092251539230347, -0.6374324560165405, -1.535004734992981, -0.9882224202156067, -0.528907835483551, -0.7960082292556763, -0.6031869053840637, -1.076696753501892, -0.7743857502937317, -1.1811707019805908, -0.7777059674263, -0.6198234558105469, -0.6747827529907227, -0.9035354256629944, -1.804522156715393, -0.5303915143013, -1.5208216905593872, -1.0514761209487915, -0.7664008140563965, -0.7748100757598877, -1.030421495437622, -0.8396479487419128, -0.6672399044036865, -0.786723792552948, -0.7877984642982483, -1.0238252878189087, -1.013399600982666, -0.5446843504905701, -0.8190620541572571, -1.0564786195755005, -0.8468656539916992, -0.5773323774337769, -0.8515986800193787, -1.4982293844223022, -1.042831540107727, -0.9343515634536743, -0.8898949027061462, -0.8264446258544922, -0.6334671974182129, -1.1253889799118042, -0.31565529108047485, -0.8183677196502686, -1.0116405487060547, -0.610021710395813, -1.5123683214187622, -0.49664121866226196, -0.9254345297813416, -0.7534923553466797, -1.0144214630126953, -1.1311635971069336, -0.6811222434043884, -0.829798698425293, -0.7773197293281555, -0.8942263126373291, -0.9772393703460693, -0.7552081942558289, -0.7950050830841064, -0.7347843050956726, -0.6001960039138794, -0.6068173050880432, -0.79229336977005, -1.269197702407837, -1.2729865312576294, -0.6647707223892212, -1.2003470659255981, -1.599770188331604, -1.4327853918075562, -1.0891501903533936, -0.6982297301292419, -0.5967539548873901, -0.720097005367279, -0.7350605726242065, -1.0017653703689575, -0.7116413712501526, -1.1916553974151611, -0.7658632397651672, -0.46833300590515137, -1.392316460609436, -0.5612753629684448, -1.3431329727172852, -1.1870554685592651, -1.6432478427886963, -0.735283613204956, -1.4138915538787842, -0.8425660133361816, -1.1225080490112305, -0.6329411268234253, -1.2660452127456665, -0.6395348906517029, -0.6852993965148926, -0.7533471584320068, -0.5998314023017883, -0.8665778636932373, -0.7164241671562195, -1.0241811275482178, -0.7983540296554565, -1.5171077251434326, -0.672109842300415, -0.7932596802711487, -0.5994012355804443, -0.9810248017311096, -0.7726184725761414, -0.5472518801689148, -0.6549444794654846, -0.9854283332824707, -0.73907870054245, -0.8225929141044617, -0.49396148324012756, -0.5973380208015442, -0.613993227481842, -1.030083417892456, -0.5836611986160278, -0.8539308905601501, -1.0226274728775024], "epoch_fa_smiles": ["COc1cccc(NC(=O)Cc2cc(Cl)c(Cl)c(Cl)c2)c1", "c1ccc2nc(C[NH+]3CCN(CC4CCCCC4)CC3)nnc2c1", "C[C@@H]1CCN(C(=O)CNC(=O)c2ccc(I)cc2F)C1", "CC[NH+]1CCCC[C@H]1C(=O)NCc1nnc(C)s1", "CC(C)(C)c1ncc(C(=O)Nc2ccc(Cl)cc2)c(O)n1", "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccn3)C2)c(C)n1", "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc2nonc2c1", "O=C(NC1CCN(c2ncccc2[O-])CC1)c1ncc(Cl)cn1", "O=C(NC1CCN(c2nc(Cl)ncc2Cl)CC1)C1CCCCC1", "Cn1ncnc1C[NH+]1CCN(C(=O)c2ccc(F)cc2Cl)CC1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2nc3ccccc3s2)CC1", "Clc1ccc(-c2nsc(NCCc3ccccn3)n2)cc1Cl", "CS(=O)(=O)C1CC[NH+](CC(=O)NCc2ccncc2)CC1", "CCc1nnc(NC(=O)Nc2ccc(Cl)nc2)s1", "Cc1nc(N2CCC(NC(=O)[C@@H]3CCCC[C@@H]3C)CC2)c(C)s1", "CCn1nnnc1CNc1nc(C2CCCC2)ns1", "Cc1nc(NC(=O)C2CC(c3ccc(Cl)cc3)C2)c(C)s1", "C[C@@H]1C[NH+](C)CC[C@@H]1NC(=O)N1CCC[C@@H](c2ccccc2)C1", "C[NH+]1CCC(CNC(=O)c2csc3cc(Cl)ccc23)CC1", "Cc1ccc(C(=O)N2CCC(CN3CCCC3=O)CC2)cc1", "Cc1ccc(NC(=O)c2ncccc2N2CCCCC2)c(C)n1", "O=C(Nc1ccc(Cl)cc1)c1nc(N2CCOCC2)ncc1Cl", "O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(-c2nn[n-]n2)cc1", "Clc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)o2)cc1", "CC1(C)C[C@H](CNC(=O)NC2CCCC2)O1", "O=C(Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1)C1CCCC1", "CC[C@@H]1C[NH+](CCNC(=O)c2ncccc2C)CCO1", "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(Cl)nn1", "Cc1cc(Cl)ccc1NC(=O)[C@H]1CCCN(c2ncccn2)C1", "Cc1nn(C)cc1C(=O)NC1CC(c2ccc(Cl)cc2)C1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "O=C(Nc1ccc(N2CCCC2)nc1)c1nc2nccnc2s1", "Cc1cc(Nc2cnc(NC3CCCCC3)nc2)nc(C)n1", "O=C(Nc1ncc(Cl)cn1)N1CC[NH+](CC(F)(F)F)CC1", "O=C(Cc1ccc(Br)s1)Nc1ccnn1C1CCCCC1", "O=C(C[C@@H]1CCCN(c2ncccc2Cl)C1)Nc1cnccn1", "CC(C)N[C@@H]1CCCN(c2nc(-c3ccc(Cl)cc3)ns2)C1", "Cn1nnnc1-c1ccc(CC(=O)Nc2ccc(Cl)cc2)cc1", "O=C(CN1CCN(c2ncccn2)CC1)Nc1ccc(Cl)cc1", "O=C(Cc1ccccn1)N1CCC(Nc2nccnc2Cl)CC1", "O=C(Nc1ccc(N2CCCCC2)nc1)c1ncc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@@H]([NH+]2CCOCC2)C1", "O=C(C[NH+]1CCC[C@@H](C2CCCCC2)C1)NC[C@@H]1CCCCO1", "CCc1nc(Cl)ccc1C(=O)NCc1ncon1", "CCc1nc(CNC(=O)c2cncc(I)c2)ns1", "O=C(Cc1nccnc1Cl)Nc1cccnc1N1CCOCC1", "O=C(Nc1nnc2ccccn12)c1ccc(N2CCCC2)nn1", "Cc1ncc(C(=O)Nc2nnc(N3CC[NH+](C)CC3)s2)s1", "O=C(Nc1ccccn1)C(=O)N1CCC[C@@H](c2nn[n-]n2)C1", "O=C(Nc1ncc(Cl)nc1Cl)N1CCCC[C@@H]1C(F)(F)F", "Cc1ccnc(NC(=O)c2cc(C)nn2C2CCCC2)n1", "Cn1nc(CC2CCCC2)c(NC(=O)C(C)(C)C)n1", "O=C(Nc1cccnc1Cl)N1CCN(c2ccc(Cl)nn2)CC1", "CC(C)(C)C(=O)NCC[NH+]1CCN(c2ccccc2)CC1", "Clc1ccc(-c2nnc(SCCN3CCCCC3)s2)cc1Cl", "O=C(c1ccc(Cl)nc1Cl)N1CCSCC1", "c1ccc(-c2nnc(C[NH+]3CCN(C4CCCCC4)CC3)s2)nc1", "Cc1nc(Nc2ccc(CN3CCOCC3)cc2)ncc1Cl", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "O=C(Nc1cc(Cl)ccc1Cl)c1cncc(N2CCCCC2)n1", "CC1(C)CC[NH+]([C@@H]2CCCN(C(=O)Nc3nnns3)C2)C1", "Cc1nc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)ns1", "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)nn1", "O=C(C[NH+]1CCc2ccc(F)cc2C1)NCc1ccccc1Cl", "O=C(C[NH+]1CCN(C2CCCC2)CC1)Nc1ccc(Cl)cc1Cl", "Cc1sc2ccc(C(=O)NC[C@@H]3CCCCO3)nc2c1C", "Cc1ccnc(N2CCN(C(=O)Nc3ncccc3Cl)CC2)n1", "O=C(N[C@@H]1CCCC[C@H]1c1nn[n-]n1)c1cc2cccnc2s1", "CC(C)C(=O)N1CCC[C@@H](C(=O)Nc2nnc(Cl)s2)C1", "CC(C)[NH+]1CCN(CC(=O)Nc2ccc(Cl)c(Cl)c2)CC1", "CC(C)c1ccc(NCCSc2cccnc2)nn1", "O=C(C[NH+]1CCN(c2ncccc2Cl)CC1)Nc1ccccc1", "O=C(N[C@H]1CCCN(c2ncccn2)C1)c1ccc(F)cc1Cl", "c1cncc(-c2nnc(CSCC3CCCC3)s2)c1", "O=C(CSCC1CCCCC1)NC1CCSCC1", "CCCC(C)C(=O)Nc1ccc(CC(=O)N2CCCC2)cc1", "O=C(C[NH+]1CCN(c2cnccn2)CC1)Nc1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ncccn2)C1", "O=C(Nc1nnc(C2CCCCC2)s1)c1ccc2ncnn2n1", "O=C(Nc1ccc(N2CCCC2)cn1)c1cnc2nsnc2c1", "O=C(Nc1nc2ncccc2s1)c1ccc(N2CCCC2)nc1", "O=C(Cc1nc2ccc(Cl)cc2s1)NC[C@@H]1CCCCO1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@@H](C(F)(F)F)C1", "O=C(N[C@@H]1C[C@@H]1C1CCCCC1)N1CC[NH+](C2CCCC2)CC1", "O=C(Nc1nc2cnccc2s1)c1ccc(C2CCCC2)cc1", "Cc1nnc(C(=O)N[C@H]2CC[C@@H](c3nnc(C)s3)CC2)s1", "Cc1csc(CNC(=O)C(C)CCCC[C@@H]2CCOC2)n1", "Cc1nnc(NC(=O)[C@@H]2CCCN(c3nnc(C)s3)C2)s1", "CC1(C)CC(CNc2ccnc(N3CCCCC3)n2)CCO1", "CCc1nc(C)ncc1NC(=O)NC1CCCC1", "CCN1C[CH-]N(c2ccc([CH-]NC3CC3)cc2)CC1", "C[C@@H]1CCC[C@@H](c2nsc(NC(=O)c3ccn(C)n3)n2)C1", "[NH3+][C@@H]1CCC[C@@H](CNC(=O)CCCc2ccc(Br)cc2)C1", "c1ccc(-c2nc3ccccc3nc2SCC2CCCCC2)nc1", "O=C(Nc1ccc(N2CCCC2)nc1)[C@@H]1C[C@H]1C1CCOCC1", "O=C(N[C@@H]1CCO[C@@H](C2CC2)C1)c1cc(F)c(F)cc1F", "CC(C)c1nsc(C(=O)NCC2CCCCC2)n1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1cccnn1", "C[C@@H]1CCCN(C(=O)NCc2nc3ccc(Cl)cc3s2)C1", "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ncccn2)C1", "O=C(Nc1ccc(N2CCCC2)nc1)c1cnc2nsnc2c1", "O=C(Nc1ccc(F)cc1F)N1CCN(c2ncccn2)CC1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(Cl)nc1", "Cc1nn(C)cc1NC(=O)[C@@H]1CC[NH+](C2CCCCC2)C1", "O=C(NC1CCCCC1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(NCC1CC1)[C@H]1CCCN1c1cccnn1", "Clc1cnc(NCC2CCCCC2)c(-c2ccc(Br)cc2)n1", "O=C(N[C@@H]1CCCC[C@@H]1Cl)N1CCC[C@H](c2ccc(F)cc2)C1", "Cc1cccnc1N1CCC(NC(=O)c2ccc(Cl)nn2)CC1", "Cn1cc(C(=O)NC2CCCC2)c(-c2ccc(F)cc2)n1", "Cc1ccc(C(=O)Nc2nc(C3CCCC3)ns2)cc1N", "O=C(Nc1ccc(Cl)cc1Cl)c1cnc(N2CCCCC2)nc1", "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCCCC2)nn1", "Cn1cc(NC(=O)c2ccc(F)nc2)c([C@@H]2CCCO2)n1", "Cc1ccc(C(=O)N[C@@H]2CCC[C@H]2c2nc(C)cs2)nn1", "O=C(Nc1ccccn1)N1CCC(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(Cl)nn2)CC1", "O=C(N[C@H]1CCCN(c2ccccn2)C1)c1ncc(Cl)cc1Cl", "CC(C)C(=O)N1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1", "O=C(N[C@@H]1CCC[NH+](C2CC2)C1)c1cnc2c(c1)CCC2", "Nc1nc(C2CCCCC2)nnc1C(=O)Nc1ccc(Cl)cc1", "c1cnc2c(n1)CCN(c1ccc(NCC3CCNCC3)cc1)C2", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1"], "t_gen": 35.644, "t_surrogate": 0.0, "t_oracle": 35.644, "t_ddpp": 4.708, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1550, "cumulative_ddpp_steps": 3100, "wall_sec": 2474.222, "elapsed_sec": 40.352}
{"epoch": 62, "f_star": 0.1528325080871582, "n_oracle_calls": 7812, "epoch_fa_scores": [-0.6450570225715637, -2.235089063644409, -1.0106734037399292, -0.5338111519813538, -0.525144636631012, -0.8790141940116882, -1.2744542360305786, -0.8333587050437927, -1.013501524925232, -1.2459716796875, -1.0884532928466797, -0.9325494766235352, -1.0826163291931152, -0.5784995555877686, -0.8477858901023865, -1.1044652462005615, -0.6121730804443359, -0.9439325928688049, -0.6483368873596191, -0.052582018077373505, -1.4875643253326416, -1.2535821199417114, -0.9352821707725525, -0.2574104070663452, -0.911642849445343, -1.0094263553619385, -0.9368909001350403, -0.5327746272087097, -0.5240939855575562, -0.7623969316482544, -1.8111697435379028, -1.6966552734375, -0.9800508618354797, -0.6216474771499634, -0.8949502110481262, -0.6279264092445374, -0.6831064820289612, -1.3772010803222656, -1.1064714193344116, -0.9031959176063538, -1.0150233507156372, -1.009899616241455, -1.9004416465759277, -0.8811904788017273, -0.6223529577255249, -0.8887089490890503, -1.175135850906372, -0.8934960961341858, -0.681577742099762, -1.107603907585144, -0.6259332895278931, -0.8965663909912109, -1.2191407680511475, -1.7357947826385498, -0.8766063451766968, -0.5047696232795715, -0.7961457967758179, -0.9618587493896484, -0.8509576320648193, -0.8909886479377747, -1.367433786392212, -0.9621766209602356, -1.9350422620773315, -1.2387827634811401, -0.6873322129249573, -1.121391773223877, -0.79411381483078, -0.5522854924201965, -0.963705837726593, -0.5668894648551941, -0.9718562960624695, -0.7423244714736938, -1.0581306219100952, -0.524920642375946, -0.7737038731575012, -0.6463921666145325, -1.0507780313491821, -1.019641637802124, -0.43501827120780945, -1.1019006967544556, -0.6194988489151001, -0.9779829382896423, -1.0429120063781738, -0.8497647643089294, -0.8869739174842834, -0.4618919789791107, -0.7102833986282349, -1.3576586246490479, -0.9169572591781616, -1.0905578136444092, -1.2242921590805054, -1.160121202468872, -0.6369764804840088, -0.3753456175327301, -0.8236169219017029, -0.709559440612793, -0.8051539063453674, -0.1024240255355835, -0.8626323342323303, -0.3600667417049408, -0.8707057237625122, -0.45794162154197693, -0.2977391481399536, -0.9212192296981812, -0.6526308655738831, -0.5595921277999878, -0.8755587935447693, -0.7078487873077393, -0.3611109256744385, -0.5624762773513794, -1.0631184577941895, -0.44719356298446655, -1.397133708000183, -1.2314682006835938, -1.326006531715393, -0.873938262462616, -0.8390737771987915, -1.171225905418396, -0.6996608972549438, -0.7456507682800293, -0.7778248190879822, -1.1207612752914429, -1.1041349172592163, -0.6479454636573792], "epoch_fa_smiles": ["Cc1ccc(C(=O)N[C@@H]2CCN(c3nnc(C)s3)C2)nn1", "CC(C)C", "CC(C)c1nnc(CNC(=O)c2cnccn2)s1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)nc1", "FC(F)(F)Cc1nnc(SCc2ccc(Cl)c(Cl)c2)s1", "CCc1ccnc(C[NH+]2CCN(c3nc4ccccc4s3)CC2)c1", "C[C@H](C(=O)NCc1ccc(Cl)cc1)C(=O)N1CCCC1", "CN(Cc1nc(-c2ccc(Cl)cc2)no1)c1ccc(Cl)cc1", "CC(C)c1ccc(C(=O)NCc2nnns2)cn1", "O=C([O-])[C@@H]1CCCN(C(=O)CNc2ccc(Cl)cc2)C1", "Cc1cc(Nc2ccc(Cl)c(OC(C)C)c2)cc(C)n1", "Cc1nnc(-c2ccc(NC(=O)Cc3nccs3)cc2)s1", "CC[NH+]1CCC[C@@H](CNC(=O)c2cnc(Cl)s2)C1", "Cc1nc2ncc(C(=O)NCc3ccc(Cl)nc3)cc2s1", "Cc1nnc(CNc2ccc(C(C)C(F)(F)F)cc2)s1", "C[C@@H]1CN(C(=O)C(=O)NCc2ccc(Cl)cc2)CCS1", "Cc1ccc(C(=O)NCc2nc3ccc(F)cc3s2)nn1", "Cc1ccc(CNC(=O)Cc2nc3cccnc3s2)cn1", "CC(C)c1nsc(NC(=O)CCc2ccc(Cl)c(Cl)c2)n1", "O=C(c1ccc2c(c1)CCC2)N1CCc2nc(C(F)(F)F)sc2C1", "C[C@@H]1CCC[NH+](CC(=O)Nc2ccc(C(N)=O)cc2)C1", "CC(=O)N1CCC[C@H](NC(=O)Cc2ccc(Br)cc2)C1", "Cc1cnc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)s1", "Cc1nc(CNC(=O)c2nsc3ccc(Cl)cc23)c(C)s1", "O=C(Cc1ccccc1Cl)Nc1nccnc1-c1ccncc1", "Cc1nc(-c2ccccn2)ccc1NC(=O)Cc1ccccn1", "C[C@H]1CC[C@@H](C(=O)N2CC[NH+](Cc3ccc(Cl)s3)CC2)C1", "O=C(NCc1nc2cc(Cl)ccc2s1)c1ccc(Cl)cn1", "CC(C)c1cnc(CN2CCN(c3ncc(Cl)cn3)CC2)s1", "Cc1nsc(CNC(=O)Cc2cc(Cl)cc(Cl)c2)n1", "CNC(=O)c1ccc(Cl)cn1", "Brc1ccc(NCC2CCCO2)cc1", "c1ccc(Cc2noc(-c3cnc(-c4cccnc4)nc3)n2)cc1", "Cc1ncc(C(=O)NCc2nc3ccc(Cl)cc3s2)cn1", "C[NH+]1CC[C@@H]2CN(C(=O)NCc3ccc(Cl)nc3)C[C@H]2C1", "Cc1noc(-c2ccc(NCc3ccc(Cl)cc3Cl)cn2)n1", "O=C(Cc1cnc(Cl)nc1)Nc1ccc(C(F)(F)F)nn1", "CC(C)(C)c1ccc(NC(=O)N2CCN=C(O)C2)cc1", "O=C(c1ccc(Cl)cc1O)N1CC[NH+](Cc2ccncc2)CC1", "Cc1nnc(CC(=O)N2CCCC2CC2CCCCC2)s1", "O=C(Nc1ccc(Cl)nc1)C(=O)Nc1ccc(Cl)nc1", "O=C(Nc1ccc(Cl)nc1)C(=O)Nc1ccc(Cl)cn1", "CNCc1ccc(Cl)cc1", "Cc1nc2ccc(C(=O)NC[C@@H]3CCC[NH+](C)C3)cc2s1", "O=C(NCc1nnc(-c2ccc(Cl)s2)s1)C(F)(F)F", "O=C(Cc1ccc(Cl)cn1)NCc1nc2ccccc2s1", "O=C([O-])c1ccc(C[NH+]2CCC[C@@H](C3CCNC3=O)C2)cc1", "Cc1ccc(CNC(=O)Cc2nc3ccccc3s2)nn1", "CC(C)c1nsc(N2CC[NH+](Cc3cncc(F)c3)CC2)n1", "CC(C)(C)c1ccc(-c2nc(Cc3ccnnc3)no2)cc1", "Clc1ccc(Cc2nnc(Sc3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(N2CCC(NCc3ccc(Cl)nc3)CC2)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)nn1", "COc1ccc(Cl)cc1Cl", "O=C(NCc1nc2ccccc2s1)[C@H]1COc2ccccc2C1", "O=C(Cc1c(Cl)cccc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(O)c1ccc2nc(SCc3ccc(Cl)cc3)sc2c1", "O=C(Cc1ccc(Cl)cn1)NCc1nc2ccccc2[nH]1", "O=C(NCc1ccc(Cl)nc1)c1cnc2c(c1)CCCC2", "Cc1nnc(C[C@H]2C[C@H](C)CN2C(=O)c2cccnc2)s1", "O=C(Cc1ccncc1)Nc1ccc(N2CCCC2=O)cc1", "Cc1nccnc1CC(=O)Nc1ccc(-c2ccncn2)cc1", "FC(F)(F)c1ccccc1", "c1ccc2nc(N3CCCNCC3)nnc2c1", "CC(C)Oc1ccc(-c2noc(-c3cncc(Cl)n3)n2)cn1", "CC(C)c1nsc(CNC(=O)c2cccnc2)n1", "O=C(NCc1cncc(Cl)n1)c1ccc2c(c1)CCCN2", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)nc1Cl", "CCc1ncccc1CNCc1cc(Cl)ccc1Cl", "Clc1cc(Cl)c(C[NH+]2CCC[C@H]2Cc2cccnc2)cc1Cl", "Cc1ccc(CNC(=O)c2ccc3c(c2)CC[NH2+]C3)nn1", "O=C(NCc1ccc(Cl)c(Cl)c1)[C@@H]1CC[NH+]2CCC[C@@H]2C1", "C[C@H](CN=C(O)N1CC[NH+](Cc2ccc(F)cc2)CC1)c1ccccc1", "Clc1ccc(SCc2nc(-c3ccccc3Cl)no2)cc1Cl", "CC1CCc2sc(CNCc3ccc(Cl)cc3)nc2C1", "Clc1ccc(CNc2nnc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(Cc1ccc2nnsc2c1)NCc1ccc(Cl)cc1", "Cc1ccc(CC(=O)NCc2nc3ccccc3s2)cn1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1cnc(Cl)cn1", "C[C@H]1CCC[C@@H](CNC(=O)Cc2cc3cccnc3s2)C1", "CC(C)(C)C(=O)NCc1nnc(-c2ccc(Br)s2)s1", "Cc1nnc(CC(=O)NCc2ccc(F)c(F)c2)s1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "Oc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Cc1cccc(CNc2nnc(-c3ccc(Cl)cc3Cl)s2)n1", "Nc1ccc2nc(CNC(=O)c3ccc(Cl)nc3)sc2c1", "CN(C)c1ccc(C(=O)NCc2nncs2)cc1", "O=C(CCc1ccc(I)cc1)NCc1ccc(Cl)cc1F", "[NH3+][C@@H](CC(=O)NCc1ccc(F)cc1)c1ccc(Cl)cn1", "N#CCn1nnnc1CNCc1ccc(Cl)cc1", "c1ccc(CSCc2nnc(-c3cccs3)s2)nc1", "CC(C)(C)c1ccc(OCc2nc(Cl)nc(Cl)n2)cc1", "Cc1c(C(=O)N2CCC(C3CCCN(C)C3)C2)nnn1C(C)(C)C", "C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)NC(C)(C)C)cn2)C1", "CC(C)n1nc(CN2CCC(N)CC2)c(C(C)(C)C)n1", "FC(F)(F)c1ccc(N2CC[NH+](Cc3nn[n-]n3)CC2)cc1", "O=C(c1ccc(C(F)(F)F)c(F)c1)N1CCc2ncc(Cl)cc2C1", "CC(C)(C)c1nnc(N2CC[NH+](Cc3ccccn3)CC2)s1", "Cc1nc2ccc(-c3nc(-c4ccc(C(C)(C)C)cc4)no3)cc2s1", "FC(F)(F)c1ccc(Cc2noc(-c3ncccn3)n2)cc1", "N=C(O)C1CCCN(c2nnc(-c3ccc(C(F)(F)F)cc3)s2)C1", "CC(C)(C)c1nccc(NC(=O)c2nc(Cl)ncc2Cl)n1", "CC(C)(C)c1nnc(CCC(=O)Nc2ccc(F)cc2)s1", "CC(C)c1cc(Sc2nnc(-c3ccc(Cl)cc3)o2)cnn1", "CC(C)c1nc(CCc2ccc(-c3nn[n-]n3)c(Cl)c2)no1", "O=C(Cc1ccnc(-c2ccncc2)c1)Nc1ncncc1Cl", "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cn2)s1", "CC(C)(C)c1nnc(N2CCC(C#N)CC2)n1-c1ccc(Cl)cc1", "Cc1nc(Cl)cc(NC(=O)c2ccc(C(C)(C)C)cn2)n1", "CC(C)(C)c1nc(Cl)cc(Cl)n1", "CC(C)(C)c1cnc(NC(=O)c2ncc(Cl)cc2Cl)nc1", "CC(C)(C)c1ccc(NC(=O)CCc2ccncn2)cc1", "CC(C)(C)c1ccc(C(=O)N2CCC[C@H](S(C)(=O)=O)C2)cc1", "C[C@@H]1CCCC[C@H]1NC(=O)Cc1ccc(N2CCOCC2)cc1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2cccnc2s1", "Cn1ncnc1-c1ccc(-c2nc(Cc3ccncc3)no2)cc1", "Clc1ccc([CH-]N2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "CC(C)(C)c1cc(Nc2nnc(-c3cccnc3)s2)ncn1", "Cn1cnnc1-c1ccc(Cc2noc(C(C)(C)C)n2)nc1", "CC(C)c1cc(-c2noc(Cc3cccnc3)n2)ccc1Br", "CC(C)c1nsc(CNC(=O)c2cccnc2)n1", "COc1cccc(CNC(=O)c2nnc(Cl)s2)c1", "Cn1nc(-c2ccc(Cl)cc2)nc1CNc1ccc(Cl)cc1"], "t_gen": 34.711, "t_surrogate": 0.0, "t_oracle": 34.711, "t_ddpp": 4.065, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1575, "cumulative_ddpp_steps": 3150, "wall_sec": 2512.998, "elapsed_sec": 38.776}
{"epoch": 63, "f_star": 0.1528325080871582, "n_oracle_calls": 7936, "epoch_fa_scores": [-1.0210593938827515, -0.46484997868537903, -0.8682234287261963, -0.5513657927513123, -0.3447798490524292, -0.6990231871604919, -0.9073874354362488, -0.7530241012573242, -0.41651132702827454, -0.4332221448421478, -0.5275712013244629, -0.5897562503814697, -0.9588388204574585, -0.9490547776222229, -0.7556644082069397, -1.0793921947479248, -0.4613754153251648, -0.7797303199768066, -0.6445690393447876, -0.6921098232269287, -1.7324867248535156, -1.0373082160949707, -1.300624132156372, -0.697516143321991, -0.6022169589996338, -0.4539048969745636, -0.3434623181819916, -0.8122667074203491, -0.5803623199462891, -0.939677894115448, -0.5703983902931213, -0.3647485077381134, -0.6260976195335388, -0.9786383509635925, -0.7633466720581055, -0.758631706237793, -0.5276645421981812, -0.8159403800964355, -0.8138885498046875, -0.29119300842285156, -0.8102120161056519, -0.34483104944229126, -0.6272704005241394, -0.9304623007774353, -0.8487720489501953, -1.6124697923660278, -0.9378471374511719, -0.5909630060195923, -0.6470103859901428, -0.8462119698524475, -0.4648469388484955, -0.6518056988716125, -0.6283970475196838, -0.6018904447555542, -1.1564252376556396, -1.083240032196045, -1.100423812866211, -0.5611841678619385, -0.36114102602005005, -0.5182692408561707, -0.2523794174194336, -0.34154993295669556, -0.30141064524650574, -1.047622561454773, -0.5056337118148804, -0.9016854763031006, -0.560577929019928, -0.48812276124954224, -0.9634470343589783, -1.0100210905075073, -0.6824132204055786, -0.8094135522842407, -0.7514027953147888, -0.3421935439109802, -0.4554673731327057, -0.5025497674942017, -0.5408360362052917, -0.398838609457016, -0.9160643815994263, -0.5533742308616638, -0.7392840385437012, -0.783504068851471, -0.5756939649581909, -0.39493125677108765, -0.34103143215179443, -0.3383839428424835, -0.5825172066688538, -0.788899302482605, -0.8045310378074646, -1.0114610195159912, -0.8289180994033813, -1.1117095947265625, -1.2494211196899414, -0.7832098007202148, -0.5663079023361206, -0.8663476705551147, -1.243536114692688, -0.8924734592437744, -0.7960985898971558, -0.7483794689178467, -0.34125199913978577, -0.7199345827102661, -0.36114251613616943, -0.34219053387641907, -0.5637126564979553, -0.6645528674125671, -0.8094393014907837, -0.8184850811958313, -0.6039502620697021, -0.748860776424408, -0.8851762413978577, -0.6005814671516418, -0.9750366806983948, -0.7885581254959106, -0.318547785282135, -0.45634058117866516, -1.0109142065048218, -1.1480530500411987, -0.6601003408432007, -0.6829085350036621, -0.8590918183326721, -1.0998380184173584, -0.5643221139907837, -0.5702617764472961], "epoch_fa_smiles": ["Cc1cncc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)n1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Nc1cc(Cl)cnc1C(=O)Nc1ccc(N2CCOCC2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Cc1nc2ccc(NC(=O)c3nnc(C4CC4)s3)cc2o1", "CC(C)c1cnc(N2CCN(C(=O)CC3CCC3)CC2)s1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "CC(C)n1c(-c2ccc(Cl)cc2)nnc1N1CCC[C@]2(CCSC2)C1", "C[NH+]1CCN(Cc2nnc(Cc3ccc(Cl)cc3Cl)s2)CC1", "CCC(Sc1nnc(-c2ccc(Cl)cc2)s1)c1nnc(C)o1", "O=C(Nc1nc2ncccc2s1)c1nnc(-c2ccccc2)s1", "c1ccc(Cn2c(-c3ccccn3)nnc2N2CCOCC2)nc1", "c1ccc(Cn2c(-c3ccnnc3)nnc2N2CCCCC2)cc1", "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1Cl", "COc1ccc(CNCc2ccc(Cl)cc2I)cn1", "Cc1nsc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nnc(CC(=O)Nc2nnc(-c3ccccc3)s2)s1", "Fc1ccc(-c2nnc(SCc3cc(Cl)ccc3Cl)o2)cc1", "Cc1cnc(-c2ccc(OCc3c(Cl)cccc3Cl)cc2)s1", "SCc1ccc(Cl)cc1Cl", "c1cncc(Cc2nnc(-c3ccc(-c4cncnc4)cc3)o2)c1", "Clc1ccc(Cc2nc(-c3ccncc3)no2)cc1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Cn1cc(C(=O)Nc2nnn(-c3ccc(Cl)cc3)n2)cn1", "Clc1ccc(-c2nnc(SCc3cc(Cl)ccc3Cl)o2)cc1", "CCOc1ccc(CNc2nc(Cl)ncc2Cl)cc1", "N#CC1CCN(c2nnc(-c3ccc(Br)cc3)n2-c2ccccc2)CC1", "CCn1c(Sc2ccc(Cl)c(Cl)c2)nnc1N1CCCCC1", "CC(C)c1nnc(N2CCSCC2)n1Cc1ccc(Cl)cc1", "c1ccc(Cn2c(-c3cccnc3)nnc2N2CCCCC2)nc1", "O=C(c1cnns1)N1CCC(c2nnc(C3CCCC3)o2)CC1", "CC(Sc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(Cl)cc1", "Clc1ccc(CSc2nnc(-c3ccc(I)cc3)o2)c(Cl)c1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "O=C(c1ccccc1)N1CCC[C@@H]1c1nnc(-c2cccs2)s1", "Clc1ccc(CSc2nnc(-c3ccccc3Cl)s2)cc1Cl", "C[NH+]1CCN(CCSc2nnc(-c3cccc(Cl)c3)s2)CC1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "CC(C)Sc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)nn1", "O=C(Cc1ccc(Cl)cc1)Nc1nnc(C2CCCC2)s1", "O=C([O-])C1CCN(C(=O)c2snnc2-c2ccccc2)CC1", "CCc1nn(C)cc1C(=O)NCc1ccccc1", "c1ccc(Cc2nnc(-c3ccc(N4CCOCC4)cc3)s2)nc1", "O=C(Nc1nnc(-c2ccccn2)s1)c1nc2ccccc2s1", "CC(C)Sc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1", "c1ccc(-n2c(Sc3ccccn3)nnc2-c2ccccn2)cc1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "CC1CCN(c2nnc(-c3ccc(C#N)cc3)n2-c2ccccn2)CC1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "c1ccc(-c2nnc(CSc3ccc4c(c3)CCO4)o2)cc1", "c1ccc(Nc2ccc(-c3nnc(-c4cccnc4)o3)cc2)nc1", "CCc1nsc(NC(=O)Nc2cccc(Cl)c2)n1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "CC(Cc1ccc(Cl)c(Cl)c1)Sc1nnc(C(C)C)s1", "O=C(Nc1nnc(-c2ccccc2Cl)s1)c1ccc(Cl)cc1Cl", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nnc(SCc3ccccc3Cl)s2)cc1Cl", "c1ccc(-c2nnc(N3CCN(Cc4ccccn4)CC3)s2)cc1", "Cn1c(SCCCc2ccc(Cl)cc2)nnc1-c1ccccc1Cl", "CC(C)c1nnc(N2CCC[C@@H](C)C2)n1Cc1ccccc1", "CCc1cnc(Sc2nnc(-c3ccc(Cl)c(Cl)c3)o2)nc1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)s2)cc1", "c1ccc(Sc2nnc(-c3ccccn3)n2-c2ccccc2)cc1", "CC(C)(C)Sc1nnc(-c2ccccc2)n1-c1ccccc1", "O=C(Nc1ncc(Cl)cc1Cl)[C@H]1CCCN(c2ccccc2)C1", "Cc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCOCC2)nn1", "Clc1ccc(-c2nnc(C[NH+]3CCN(C4CC4)CC3)s2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)s2)cc1", "C[C@@H]1SCCN(C(=O)CSc2nnc(-c3ccccc3)s2)[C@H]1C", "Clc1ccc(SCc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "CCc1nnc(CNC(=O)c2nccc(C)n2)s1", "Cc1ccc(-c2nnc(Sc3nnc(-c4ccccc4)s3)s2)cc1", "CN1CCc2nc(CSCc3ccc(Cl)cc3)sc2C1", "O=C(Nc1ccc(-c2ccccc2)nn1)c1ccc(Cl)cc1Cl", "Clc1ccccc1-c1nnc(Sc2nnc(-c3ccccc3)s2)o1", "Clc1ccc(-c2nnc(SCc3ccccc3Cl)s2)cc1Cl", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "O=C(C1CCCCC1)N1CCC[C@H]1c1nnc(-c2cccs2)s1", "c1ccc(-c2nnc(SC3CCCCC3)n2-c2ccccn2)nc1", "c1ccc(-c2nnc(N3CCCCC3)n2Cc2ccncc2)nc1", "N#Cc1ccc(C(=O)Nc2nnc(-c3ncccn3)s2)cc1", "Cc1ccc([C@H]2CCC[C@H]2NC(=O)c2cnn(C)c2)cc1", "CC(C)NC(=O)Nc1cccc(-c2nn[n-]n2)c1", "Clc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)s2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Clc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)o2)cc1", "CCNc1ccc(NC(=O)c2nnc(C)s2)cc1", "Cn1ccc(C(=O)Nc2cn(-c3ccc(Cl)cc3)nn2)n1", "C1CCC(Sc2nnc(C3CCCCC3)n2C2CCCCC2)CC1", "c1cncc(-c2nnc(Sc3ccnnc3)n2C2CCCCC2)c1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "O=C(Cc1nncs1)Nc1nnc(-c2ccc(Cl)cc2)s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(CSc2nnc(-c3ccccc3Cl)o2)cc1Cl", "Clc1ccccc1-c1nnc(-c2nnc(Cc3ccccc3)o2)s1", "c1ccc(-c2nnc(Sc3cccnc3)n2C2CCCCC2)nc1", "CCn1c(N2CCCCC2)nnc1N1CC[C@@H](c2ccccc2)C1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "c1ccc(-c2ccc(Nc3nnc(-c4ccncn4)s3)cc2)cc1", "Clc1ccccc1-c1nnc(Cc2nc(-c3ccccc3)no2)s1", "O=C(CCc1ccccc1)Nc1nnc(-c2ccc(Cl)cc2)s1", "O=C(Cn1cnnn1)Nc1nnc(-c2ccc(Cl)cc2)s1", "Clc1ccc(-c2nnc(SCc3ccccc3Cl)s2)cc1Cl", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)o2)cc1", "Clc1ccc(C2(Cc3nnc(-c4ccccn4)o3)CC2)cc1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cc2ncccc2s1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "O=C(Nc1nc2ccccc2s1)N1CCC[C@@H]1c1cccnc1", "O=C(c1cccnc1)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1", "CC(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1"], "t_gen": 35.004, "t_surrogate": 0.0, "t_oracle": 35.004, "t_ddpp": 4.335, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1600, "cumulative_ddpp_steps": 3200, "wall_sec": 2552.339, "elapsed_sec": 39.34}
{"epoch": 64, "f_star": 0.1528325080871582, "n_oracle_calls": 8060, "epoch_fa_scores": [-0.842850387096405, -1.1990772485733032, -0.8632338643074036, -1.2031300067901611, -1.2568683624267578, -1.043349027633667, -0.9616093635559082, -0.7537031769752502, -0.738703727722168, -0.9082454442977905, -1.4345871210098267, -0.3920888900756836, -0.77288419008255, -0.3866517245769501, -0.9375413060188293, -1.1517362594604492, -1.116472601890564, -0.7601087689399719, -1.1470108032226562, -0.6190218925476074, -0.8817206621170044, -0.73899245262146, -1.0244972705841064, -0.9698584079742432, -0.9950110912322998, -0.8166943192481995, -0.6310518383979797, -1.0737215280532837, -0.583933413028717, -1.1208138465881348, -0.6244142055511475, -0.6011033654212952, -0.940874457359314, -1.0869126319885254, -0.7797919511795044, -5.0, -0.8052396178245544, -0.7773925065994263, -0.7281584739685059, -0.7659186124801636, -0.785469114780426, -0.9329387545585632, -1.0686874389648438, -0.8528332114219666, -0.7831778526306152, -0.6857503056526184, -0.872248113155365, -0.8428019285202026, -0.7897952198982239, -0.8923593163490295, -1.3820887804031372, -0.9029628038406372, -0.8704773187637329, -0.6319190859794617, -0.6608216762542725, -0.8758983016014099, -0.8765653967857361, -0.828214168548584, -0.8706837892532349, -0.9900080561637878, -1.0214346647262573, -0.922368049621582, -0.707448422908783, -1.3560243844985962, -0.9483664035797119, -1.4785417318344116, -0.8787458539009094, -0.790672242641449, -1.067848801612854, -1.0137578248977661, -1.4757848978042603, -0.8242438435554504, -0.9994688034057617, -1.156643033027649, -0.8761659264564514, -0.848625123500824, -0.7985239624977112, -1.0515317916870117, -0.9727939963340759, -0.7509838938713074, -0.8289392590522766, -0.6086220145225525, -0.8151554465293884, -0.7405862808227539, -0.8268136978149414, -0.7079324126243591, -1.3934974670410156, -1.6713982820510864, -0.7657312154769897, -0.8753247857093811, -0.8643049001693726, -0.9268690347671509, -0.5211387872695923, -0.9840637445449829, -0.6613855957984924, -1.3389018774032593, -1.0435007810592651, -0.9682044982910156, -0.9940207004547119, -0.9020577669143677, -0.9582110643386841, -0.7891557216644287, -1.3253939151763916, -0.5316192507743835, -0.8513028621673584, -0.7730251550674438, -0.8988122940063477, -0.7215105295181274, -0.8209205865859985, -0.7519850134849548, -0.9275327920913696, -1.1208364963531494, -1.0702922344207764, -0.9678964614868164, -1.3156548738479614, -0.8417673110961914, -0.5267508625984192, -0.8218572735786438, -0.734559178352356, -0.6136968731880188, -0.6092291474342346, -0.7356395125389099, -0.7374799251556396, -0.5607928037643433], "epoch_fa_smiles": ["O=C(Nc1ccc(Cl)cc1Cl)N1CCC([NH+]2CCOCC2)CC1", "O=C(NCc1ccc([N+](=O)[O-])nc1)c1ccc(Cl)cc1", "Cc1ccnc(NC(=O)[C@@H]2CCCN(CC(F)(F)F)C2)n1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1", "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1C[C@H]1CCCOC1", "Cc1cncc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)n1", "CC[C@H](C)C(=O)NC1CCN(C(=O)c2cccnc2[O-])CC1", "Cc1ccc(NC(=O)N2CCC[C@@H](c3ccccc3Cl)C2)nn1", "O=C(c1ccc(Cl)cc1Cl)N1CCC[C@H](Cc2ccccn2)C1", "c1ccc(-c2nnc(CN3CCN(c4ccccn4)CC3)s2)cc1", "c1ccc(C[C@]23CCCC[C@H]2C[NH+](CC2CCCCC2)CC3)nc1", "Cc1nc2ccccc2nc1CSc1nnc(-c2ccccc2)s1", "O=C(c1ncc(Cl)cn1)N1CCN(Cc2ccc(F)cc2)CC1", "Fc1cc(F)c(NC[C@@H]2CCC[C@@H](c3nn[n-]n3)C2)cc1Cl", "O=C(Cc1ccc(Cl)nc1)NCc1nnc2ccccn12", "CN1CC[NH+](Cc2ccc(Cl)cn2)C[C@@H]1Cc1ccccc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "CC(C)c1nnc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "CC(C)C(=O)N1CC[NH+](Cc2ccc(C(C)C)cc2)CC1", "O=C(N[C@@H]1CCCN(c2ncccn2)C1)c1ccc(Cl)cc1Cl", "Clc1cccc(N2CCC(NCc3ccc(Cl)nc3)CC2)c1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1cncc(Cl)c1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "O=C(COc1ccccc1Cl)N1CCC(c2ncccn2)CC1", "CC1(C)CC[C@@H](C(=O)NCc2ccc(Cl)c(Cl)c2)C1", "Clc1cccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)c1", "CC(C)c1nsc([C@@H]2CCC[NH+](Cc3ccc(Cl)cc3)C2)n1", "c1cc(-c2noc(C[NH+]3CCC(c4ccncc4)CC3)n2)ccn1", "Cn1c(NCc2ccccn2)nnc1-c1ccc(Cl)c(Cl)c1", "C[C@@]1(O)CCN(C(=O)NCc2ccc(Cl)c(Cl)c2)C1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ncccn2)C1", "O=C(Nc1ccc(Cl)nc1Cl)[C@@H]1CCCN(c2ccccn2)C1", "c1ccc(-c2nnc(N3CCN(Cc4ccccn4)CC3)s2)cc1", "c1csc(N2CCN(Cc3ccc(N4CCOCC4)nc3)CC2)n1", "Cc1nccnc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "c1cc2ccc1C[NH+]1CCN2CC1", "O=C(Nc1ccc(F)cc1)C1CCN(c2ncccc2Cl)CC1", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1nccnc1C(=O)NC1CCN(c2ccc(Cl)nc2)CC1", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ncccc2Cl)CC1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)nn1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C([O-])N1CC[NH+](C[C@H]2CCCN(c3ccccc3Cl)C2)CC1", "Cn1ncnc1N[C@@H]1CCCN(C(=O)c2ccc(=S)[nH]c2)C1", "Nc1nccnc1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "O=C(c1ccnnc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1", "c1ccc(-c2nnc(C[NH+]3CCN(c4ncccn4)CC3)s2)cc1", "Cc1nccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cn1)N1CCN(Cc2ccc(Cl)cc2)CC1", "CC(C)(O)CN1CCC[C@@H](NC(=O)c2cccc(Cl)c2)C1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2cccnc2)CC1", "O=C(NCC(F)(F)F)N1CCC(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ncccn2)C1", "O=C(N[C@H]1CCCN(c2ncc(Cl)cn2)C1)c1ccc(Cl)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccn2)CC1", "Cc1ccc2snc(C(=O)NC[C@@H]3CCC[NH+](C)C3)c2c1", "Cc1ncncc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "c1ccc(-c2nsc(CN3CCN(c4ncccn4)CC3)n2)cc1", "O=C(c1cnc(Cl)nc1)N1CCN(Cc2ccc(Cl)cc2)CC1", "CC(=O)N1CCN(C(=O)CNc2ccc(Cl)cc2)CC1", "c1ccc(-c2nnc(N3CCN(Cc4ccccn4)CC3)s2)cc1", "O=C(CC1CCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "C[C@H]1CN(C(=O)Cc2ccc(Cl)c(F)c2)C[C@@H](c2ccccc2)O1", "Cc1nnc(CC(=O)Nc2nnc(-c3ccccc3)s2)s1", "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)[C@@H]1CC[NH+]2CCC[C@@H]2C1", "O=C(c1cc2cnccc2s1)N1CCC[C@@H]1Cc1cccnc1", "O=C(CCc1cncnc1)N1CCC(Cc2ccccc2)CC1", "Cc1cc(N2CCC(C(=O)NC3CCCCC3)CC2)nc(C)n1", "Clc1ccc(C[NH+]2CCN(Cc3cccnc3)CC2)cc1Cl", "O=C(C[NH+]1CCN(c2ccncc2)CC1)Nc1ccccc1Cl", "Cc1cncc(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)n1", "Cc1nn(C)cc1NC(=O)N1CCC(c2nccs2)CC1", "O=C(Nc1ncccc1Cl)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "c1ccc(CN2CCN(c3nnc(-c4ccccc4)s3)CC2)cc1", "c1ccc(-c2nnc(N3CCN(Cc4ccncc4)CC3)s2)cc1", "c1cnc(N2CCN(Cc3ccc(-c4nn[n-]n4)nc3)CC2)nc1", "Clc1ccc(-c2nccc(NCc3cccc(Cl)c3)n2)cc1", "Nn1c(SCc2cccc(Cl)c2)nnc1-c1ccc(Cl)cc1", "N#Cc1ccc(CNC(=O)c2ccc(Cl)c(Cl)c2)nn1", "Clc1cc(Cl)cc(CNc2ncnc(-c3ccccc3)n2)c1", "Clc1ccc(CNc2ccnc(-c3ccccc3)n2)cc1Cl", "O=C(Nc1nnc(-c2ccccc2)s1)c1noc2c1CCCC2", "O=C(NCc1cccnc1)Nc1ncc(Br)cn1", "C[C@H]1C[C@@H](NC(=O)NCc2ccncc2)CCO1", "Cc1ccc(C(=O)NC2CCN(c3nccnc3Cl)CC2)cc1", "O=C(Nc1ccc(Cl)cc1)N1CCN(CC(F)(F)Cl)CC1", "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Fc1cnc(NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)nc1", "O=C(Nc1ncccc1Cl)N1CCN(c2ncc(Cl)cn2)CC1", "c1csc(C[NH+]2CCN(c3ccc(N4CCSCC4)cc3)CC2)n1", "Cc1ccc(NC(=O)[C@@H]2CCCN(c3nccnc3C)C2)nn1", "O=C1OCCN1C(=O)C1CCCN(Cc2ccc(F)cc2)C1", "c1ccc(CN2CCN(c3nc(-c4ccccn4)ns3)CC2)cc1", "O=C(c1ccncc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "Cc1cc(NC(=O)[C@@H]2CCCN(C(=O)[O-])C2)ccc1Cl", "Cc1cccnc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1cccc(C[NH+]2CCN(C(=O)c3cncnc3C)CC2)c1", "Cc1ncncc1C(=O)N1CC[NH+](Cc2cccc(Br)c2)CC1", "O=C(CC1CNC1)N1CCN(Cc2ccc(Br)cc2)CC1", "Cc1nn(C)nc1C(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1cncc(Cl)c1", "Cc1nc(-c2cccc(Cl)c2)ncc1NC(=O)c1ccccn1", "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccncc2)CC1", "Cc1ccc(NC(=O)c2nccnc2Cl)c(-c2ccncc2)c1", "NC(=O)[C@@H]1CCCN(C(=O)Nc2cc(Cl)cc(Cl)c2)C1", "O=C(NCc1cc(Cl)cc(Cl)c1)c1ccc2nnnn2c1", "C[C@@H]1CN(c2cccnc2)CCN1C(=O)Nc1ccc(Cl)cc1", "CC(C)(C)N=C(O)CSc1nnc(Cc2ccccc2)s1", "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2cccc(Cl)c2)CC1", "Cn1ccc(C(=O)Nc2ccn(-c3cccc(Cl)c3)n2)n1", "Nc1ccc(CN2CCN(Cc3ccc(I)cc3)CC2)cc1", "c1ccc(CN2CCN(c3nnc(-c4ccccn4)s3)CC2)nc1", "O=C(NC1CCN(c2ncc(Cl)cc2Cl)CC1)c1ccnnc1", "Cc1nc(-c2cccnc2)sc1NC(=O)c1cnn(C)c1", "O=C(Nc1ccc(-c2cccnc2)nc1)c1ccc(Cl)cc1Cl", "O=C(NC1CCN(c2cccnc2)CC1)c1ccc(Cl)nc1Cl", "O=C(Nc1ccc(-c2ccncc2)nc1)c1ccc(Cl)nc1Cl", "O=C(Nc1ccc(-c2ccncc2)nc1)c1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1", "O=C(Nc1ccc(F)nn1)c1ccc(C(F)(F)F)c(Cl)c1"], "t_gen": 37.765, "t_surrogate": 0.0, "t_oracle": 37.765, "t_ddpp": 4.178, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1625, "cumulative_ddpp_steps": 3250, "wall_sec": 2594.282, "elapsed_sec": 41.943}
{"epoch": 65, "f_star": 0.1528325080871582, "n_oracle_calls": 8184, "epoch_fa_scores": [-1.0236732959747314, -1.2008028030395508, -0.28241270780563354, -1.175292730331421, -0.5482320189476013, -1.102563500404358, -1.0987828969955444, -0.49755266308784485, -0.6770395636558533, -0.9356480836868286, -0.8969287276268005, -0.3505312204360962, -1.7324755191802979, -1.1270496845245361, -1.4410581588745117, -0.9354130625724792, -1.0294245481491089, -1.3125280141830444, -0.50377357006073, -0.5773492455482483, -1.0237579345703125, -1.1894304752349854, -0.8981714844703674, -1.2246789932250977, -1.524888038635254, -1.1457796096801758, -1.3571600914001465, -0.6045730710029602, -0.28762009739875793, -0.7935283780097961, -0.7018150091171265, -1.443424940109253, -0.7557008862495422, -0.6725955009460449, -0.5995540022850037, -0.7113341093063354, -1.2199751138687134, -0.4896810054779053, -1.191297173500061, -0.7375261783599854, -0.7536402940750122, -1.1335588693618774, -0.9039523005485535, -0.9927682876586914, -0.24364568293094635, -0.8448113203048706, -1.344234824180603, -0.7251968383789062, -0.8912963271141052, -0.562497615814209, -0.48642343282699585, -0.3827453553676605, -1.2790288925170898, -0.810662567615509, -1.1177186965942383, -1.1013829708099365, -0.690980076789856, -1.7344406843185425, -1.3177152872085571, -0.7401093244552612, -1.3219512701034546, -1.108069896697998, -1.5607330799102783, -0.6530191898345947, -0.8389390707015991, -0.5520451664924622, -1.0592111349105835, -0.765072762966156, -0.9210538864135742, -0.856261670589447, -0.2762192487716675, -1.481255292892456, -1.0443203449249268, -0.6538389325141907, -0.8144881129264832, -0.635076642036438, -0.7792354226112366, -0.8717566728591919, -1.2027965784072876, -0.7356822490692139, -0.6869395971298218, -1.0582536458969116, -0.6721938848495483, -0.9130128622055054, -1.1940134763717651, -1.5882312059402466, -1.1028728485107422, -0.35923531651496887, -1.4115442037582397, -1.2106194496154785, -0.964047372341156, -1.3624167442321777, -1.1900018453598022, -1.1649038791656494, -1.020822525024414, -0.8230109810829163, -1.471556544303894, -1.173956274986267, -1.137898325920105, -0.9318556785583496, -0.5532182455062866, -1.1899116039276123, -0.6445990800857544, -0.6502605080604553, -0.871778666973114, -0.5019558668136597, -0.5694392919540405, -0.7242969870567322, -0.7514614462852478, -0.5189670920372009, -0.9921568036079407, -0.7594119906425476, -1.1857086420059204, -0.6693589091300964, -0.29473671317100525, -0.47879672050476074, -1.6602991819381714, -0.7934232354164124, -1.7219706773757935, -1.3162750005722046, -1.3676866292953491, -1.2150300741195679, -1.430951714515686, -0.5067175030708313], "epoch_fa_smiles": ["O=C(NCc1ncccn1)c1ccc(N2CCSCC2)nc1", "O=C(NCc1ccncc1)c1cnc(-c2cccnc2)nc1", "Cc1cccnc1C(=O)NC1CCN(c2c(F)cc(F)cc2F)CC1", "O=C(Nc1ncccn1)c1ccc(Cc2ccccc2)nn1", "Cc1cnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)nc1C", "CC[NH+]1CCC[C@@H]1C(=O)Nc1nccnc1-c1ccccc1", "Cc1nnc(C[NH2+]Cc2ccc(-c3ccncc3)cc2)s1", "Cc1ccc2sc(NC(=O)[C@@H]3CCCN(c4ncccn4)C3)nc2c1", "Cn1nc(C(=O)Nc2ccc(-c3ccccn3)cc2)c2cccnc21", "Cc1ncsc1CNC(=O)[C@H]1CCC[C@@H](c2cccnc2)C1", "CCc1cnc(NC(=O)N2CCN(c3ncccn3)CC2)s1", "Cc1cc(C)c(C)c(NC(=O)N2CCC[C@@H]2c2nc(C)ns2)c1", "O=C(N[C@H]1CCC[NH2+]C1)c1ccncc1", "O=C(NCc1ncccn1)c1ccc(N2CCSCC2)cc1", "O=C(NCc1cccnc1)c1ccc(N2CCOCC2)nc1", "O=C(NCc1ccc(-c2nn[n-]n2)cc1)c1ncccc1Cl", "CC(NC(=O)c1ccc(-c2nn[n-]n2)cc1)c1cccnc1", "O=C(Nc1cccnn1)C1CC[NH+](Cc2ccccn2)CC1", "Cc1nc2ccc(C(=O)Nc3ccc(N4CCSCC4)nc3)cc2s1", "Cc1nnc(-c2ccc(C(=O)Nc3ccc(F)c(Cl)c3)cc2)s1", "Cc1nnsc1C(=O)N[C@@H]1CCC[NH+](Cc2ccccn2)C1", "O=C(NCc1cccnc1)c1cncnc1-c1cccnc1", "O=C(NCc1ccc(Cl)cn1)Nc1ccc(Cl)cc1F", "Cc1nsc(C(=O)NC2C[NH+](Cc3ccccc3)C2)n1", "O=C(Nc1ccccc1)[C@H]1CCC[NH+](Cc2ncccn2)C1", "O=C(NCc1ncccn1)c1ccc(N2CCCCC2)nc1", "NS(=O)(=O)c1ccc(C(=O)NCc2ccc(F)cc2)cc1", "Cc1ccc2nc(C(=O)Nc3ccc(-c4nn[n-]n4)cc3)ccc2c1", "O=C(Nc1nc(-c2ccc(Cl)cc2)ns1)c1ccc(Cl)c(Cl)c1", "Cc1nsc(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)n1", "Cc1nn(-c2ccc(Cl)cc2)c(C)c1NC(=O)c1ccccc1", "O=C(NCc1ccncc1)c1ccc(N2CCOCC2)nc1", "CSc1ccc(C(=O)Nc2nc(-c3ccccc3)ns2)nn1", "Cn1cc(NC(=O)c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1", "O=C(NC1CCN(c2nsc3ccccc23)CC1)c1ccc(Cl)cc1", "CN1CCN(c2ccc(NC(=O)c3ccc4ncsc4c3)cc2)CC1", "O=C(NCc1ccc(N2CCCCC2)nc1)c1ccnnc1", "Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)Nc1ccc(Cl)cc1", "O=C(CCc1ccc(F)cn1)NCc1ccc2c(c1)OCCO2", "Cc1nnc(SCC(=O)NCc2cc(Cl)ccc2Cl)s1", "O=C(c1cc2n(n1)CCCC2)N1CCC[C@@H](Cc2ccccc2F)C1", "O=C(Nc1ncccn1)NC1CCN(c2ncccn2)CC1", "CC(C)CSc1nnc(NC(=O)c2ccc(Cl)cc2)s1", "O=C(Nc1ncccn1)c1cnn(Cc2ccccc2Cl)c1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc(Cl)c(Cl)c(Cl)c1", "CC(C)c1ncc(C(=O)NCc2ccc(Br)cn2)cn1", "O=C(NCc1ccc(N2CCCCC2)cc1)c1cnccn1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1nc2cccnn2n1", "N#CC1CCC(NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CC1", "Cn1cc(C(=O)Nc2ccc(Cl)nc2)c(-c2ccc(Cl)cc2)n1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)ccc1Cl", "Cc1nc2ccccc2nc1C(=O)Nc1nnc(-c2ccccc2)s1", "O=C(NC1CC[NH+](Cc2ccccc2Cl)CC1)[C@H]1CCOC1", "O=C(Nc1nnc(Cc2ccccc2Cl)s1)c1ccccn1", "C[C@H]1C[NH+](CCNC(=O)Nc2ccc(Cl)nc2)CCS1", "CCn1ncc(NC(=O)c2ccc(-c3ccccc3)cn2)n1", "O=C(NCc1nnc(-c2ccncc2)s1)c1cnccc1Cl", "Cc1cccnc1-c1nccs1", "COC(=O)Cc1ccc(NC(=O)c2ncccc2Cl)cc1", "Cc1cc(C(=O)Nc2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1", "C[C@H]1CCC[C@@H](C[NH+]2CC(NC(=O)c3nccs3)C2)C1", "O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(C2CCCCC2)cc1", "C[C@@H]1C[C@H](C(=O)NC2C[NH+](CC3CCCC3)C2)CCO1", "O=C(Cc1nnc(-c2ccc(Cl)cc2)s1)Nc1ccc(Cl)cc1", "O=C1CCc2cc(C(=O)NCc3ccc(Cl)cn3)ccc2N1", "O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc(-c2ccccc2)cn1", "COc1ccc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)nn1", "Cc1ccc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cc1F", "Clc1ccc(CNc2nnc(CC3CCCCC3)s2)cc1", "CC(C)c1ccc(CNC(=O)c2ccc(Cl)cn2)nn1", "O=C(Nc1nnc(-c2ccc(Br)cc2)s1)c1ccc(Cl)c(Cl)c1", "O=C(N[C@@H]1CCC[C@H](O)C1)c1ccc(C[NH+]2CCCC2)cc1", "CN1CCCc2cc(-c3nn[n-]n3)ccc21", "Cc1ccc(-c2ccncc2C(=O)Nc2nc3ccccc3s2)cc1", "Cc1cnc(NC(=O)Nc2ccc(-c3nn[n-]n3)cc2)nn1", "Cc1cc(Cl)ccc1C(=O)NCc1nnc(C2CC2)s1", "CC(C)[NH+]1CCC[C@@H](C(=O)Nc2nc(C3CC3)ns2)C1", "Cc1ncsc1CNC(=O)c1cccnc1N1CCCCC1", "Cc1cnc(NC(=O)N2CC[NH+](CC3CC3)CC2)nc1", "O=C(Cc1ccc(F)cc1)Nc1nnc(-c2ccc(Cl)cc2)s1", "Cc1nccnc1N1CCN(C(=O)c2ccc(-c3ccccn3)cc2)CC1", "O=C(Nc1ccc(Cl)cn1)N[C@@H]1C[C@H]1C1CCCCC1", "Cc1n[nH]c2ncc(C(=O)N[C@H]3CCCN(c4ccccc4)C3)cc12", "O=C(N[C@@H]1CC[C@]12CCN2c1ccncc1)c1ccc(Cl)cc1", "O=C(Nc1ccc(N2CCCCC2)nc1)Nc1cccnn1", "Cc1ncsc1C(=O)NCc1cccnc1", "Cc1ncsc1C(=O)Nc1ccc(Oc2ncccn2)cc1", "O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(Cl)c(Cl)c1", "O=C(NCc1ncccc1Cl)N1CCCCC1", "Cc1ncc(C(=O)NCc2ccc(Cl)cc2)cn1", "O=C(Nc1ccc(Oc2ccccc2)cc1Cl)c1nnns1", "O=C(Nc1ccc(Nc2ncccn2)nc1)c1cccnc1", "Clc1ccc(Cc2nnc(SCc3ccccc3)s2)cc1", "Cc1ccc(CNC(=O)c2cnc(N(C)C)cn2)cc1", "Cc1ncccc1NC(=O)c1cc2n(n1)CCCC2", "O=C(N[C@@H]1CN(c2ccc(Cl)cc2)C1=O)c1ccc(Cl)cc1", "O=C(NC1CC[NH+](Cc2cccnc2)CC1)c1ccncc1", "Cn1nnnc1-c1ccc(NC(=O)Nc2ccccn2)cc1", "O=C(NCc1ncccn1)c1ccc(N2CC[CH]CC2)nc1", "Cn1nnnc1NC(=O)c1ccc(Nc2ncccn2)cc1", "O=C(Nc1ccc(-c2ccc(F)cc2)cc1)c1cnc2nsnc2c1", "Cc1ccc(C(=O)NC[C@H]2C[C@H]2c2ccccc2)nn1", "O=C(Nc1nc2cc(Cl)ccc2s1)c1ccc(N2CCOCC2)cc1", "Cc1cc(C(=O)Nc2ccnn2-c2cccc(Cl)c2)ccc1Cl", "O=C(NCc1nnc(-c2ccccc2)s1)c1ccncc1F", "Cc1cnc2cc(NC(=O)c3ccc(-c4nn[n-]n4)cc3)ccc2n1", "Cc1nnn(-c2ccc(Cl)cc2)c1C(=O)Nc1ccc(Cl)cc1", "Cc1nnc(-c2ccc(C(=O)N[C@H]3CCCCC3(C)C)cc2)s1", "Cc1nc(C(=O)Nc2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1", "O=C(Nc1nc2ccc(Cl)cc2s1)c1cnc(N2CCOCC2)nc1", "CC[NH+]1CCC(NC(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "Cc1cc(NC(=O)c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1", "O=C(Sc1nccs1)c1ccc(C(=O)N2CCCC2)cc1", "O=C(Nc1ccccn1)c1ccc(-c2nc3ccc(Cl)cc3s2)cc1", "O=C(Nc1nsc(-c2ccc(Cl)cc2)n1)c1ccc(Cl)c(Cl)c1", "Cc1ccc2ncc(C(=O)Nc3cccc(-c4nn[n-]n4)c3)nc2c1", "[NH3+][C@@H]1CCCC[C@H]1c1nn[n-]n1", "O=C(NCc1ncccc1Cl)c1ccc(-c2nn[n-]n2)cc1", "O=C(NCC1CCCCC1)c1cccnn1", "O=C(NCc1ccccn1)[C@H]1CCCN(c2ncccn2)C1", "C[C@@H]1CCC[C@H]1C(=O)NCc1ccc(N2CCOCC2)cc1", "O=C(Nc1ccccc1)c1cnn(-c2ccccc2Cl)n1", "O=C(NCC[NH+]1CCN(c2ccccc2)CC1)c1ccns1", "CC(C)[S+]([O-])C(C)c1nnc(NC(=O)c2ccc(Cl)cn2)s1"], "t_gen": 36.95, "t_surrogate": 0.0, "t_oracle": 36.95, "t_ddpp": 4.63, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1650, "cumulative_ddpp_steps": 3300, "wall_sec": 2635.862, "elapsed_sec": 41.58}
{"epoch": 66, "f_star": 0.1528325080871582, "n_oracle_calls": 8308, "epoch_fa_scores": [-0.5733977556228638, -1.2405048608779907, -0.8192688822746277, -0.6028806567192078, -0.7143541574478149, -0.8249443173408508, -0.6972855925559998, -0.8125925660133362, -0.7727324962615967, -0.7175095677375793, -0.4924265146255493, -0.5010495781898499, -0.6114148497581482, -0.5115921497344971, -0.6315687298774719, -0.6707100868225098, -1.3447197675704956, -1.5523797273635864, -0.6026313900947571, -0.7919266223907471, -0.7850227355957031, -0.4627998471260071, -0.6962552666664124, -0.6961355209350586, -1.1181254386901855, -0.6953743100166321, -0.6478501558303833, -1.0871639251708984, -0.7808884382247925, -0.7325431704521179, -0.9163274168968201, -0.24914433062076569, -0.7346420288085938, -1.497036337852478, -0.8701488971710205, -0.6795934438705444, -0.8360902667045593, -1.0871891975402832, -0.7372106313705444, -0.6433576345443726, -0.5524140000343323, -0.7817829847335815, -0.6313765048980713, -0.7281494140625, -0.4410247802734375, -0.6391794681549072, -0.6795228123664856, -0.6780104041099548, -1.252127766609192, -0.746328592300415, -0.7729204893112183, -1.0027436017990112, -0.802106499671936, -0.9832689166069031, -0.8851662874221802, -0.9206961393356323, -0.9517074227333069, -0.8105303645133972, -0.6418581604957581, -0.8872519135475159, -0.574205219745636, -0.7199330925941467, -1.2628717422485352, -0.4033108949661255, -0.41464388370513916, -0.7712526321411133, -0.8674507737159729, -0.5908313393592834, -0.5901170372962952, -0.9070737957954407, -0.6017464399337769, -0.9889163374900818, -1.3594374656677246, -0.7709482312202454, -0.621125340461731, -1.17818021774292, -0.634782612323761, -1.0881562232971191, -0.5768558979034424, -0.8523556590080261, -0.6818807125091553, -0.9831873178482056, -0.7826275825500488, -0.9853072762489319, -0.8600271344184875, -0.2055647224187851, -0.5701705813407898, -0.4086737036705017, -1.036695957183838, -0.6788256168365479, -0.6406199336051941, -0.6145687699317932, -0.7889599800109863, -0.8678041696548462, -0.7873607873916626, -0.5703915953636169, -0.8044666647911072, -0.7319009900093079, -0.637303352355957, -0.816959023475647, -0.6384368538856506, -0.7730340361595154, -0.5734995603561401, -0.656724214553833, -0.8390127420425415, -1.022690773010254, -0.4733840525150299, -0.2711317539215088, -0.9761756062507629, -0.3011912405490875, -0.7685067057609558, -1.3436148166656494, -0.6411640644073486, -0.7662622332572937, -0.791911244392395, -0.5568639039993286, -0.6123586893081665, -0.7583692073822021, -0.5573394298553467, -1.2410730123519897, -0.7016775012016296, -0.7941799759864807, -0.8737587928771973, -0.865673840045929], "epoch_fa_smiles": ["Cc1nc2ncc(C(=O)NCc3ccc(Cl)nc3)cc2s1", "C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(I)cc2)C1", "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2Cl)nn1", "Cc1ncc(C)c(C(=O)NCc2nc3ccccc3s2)n1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl", "Cn1ncc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "C[C@@H]1CC[C@H](C)N(C(=O)Nc2ccc(N3CCSCC3)nn2)C1", "FC(F)(F)COCc1nc(-c2ccc(Cl)c(Cl)c2)no1", "Cc1nnc(NC(=O)[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2Cl)nn1", "Cc1ccc(Cl)cc1NC(=O)C1CCN(c2nnnn2C)CC1", "O=C(NC1CCN(c2cnccn2)CC1)c1ncc(Cl)cc1Cl", "Clc1cnc2ccc(NCc3nc(C4CCC4)no3)cc2n1", "Cc1ccc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2C)c(C)n1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(Cl)cc1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(F)cc1", "O=C(N[C@H]1C[C@H]1Cc1cnns1)C1CCCCC1", "O=C(NCc1cncc(I)c1)Nc1ccccc1", "O=C(NC1CCC(c2nn[n-]n2)CC1)c1nc2ccccc2s1", "Cc1ncncc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "Cc1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cn1", "O=C(NCc1nc2ccccc2s1)c1cnc(Cl)c(Cl)c1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(F)cc1", "O=C([O-])[C@H]1CCCN1C(=O)Nc1cc(Cl)c(F)cc1F", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)[C@H]1CCCC[C@@H]1O", "Cc1nnc(C2CCN(C(=O)N[C@@H]3CC[NH+](C)C3)CC2)s1", "Cc1nnc(N2CCC(NC(=O)c3ccc(Cl)cc3)C2)s1", "CCn1ncnc1CNC(=O)c1ccc(Cl)nn1", "Cc1n[nH]c(C)c1C(=O)Nc1nc(-c2ccc(Cl)s2)ns1", "Cc1nsc(N2CC[C@@H](NC(=O)c3ccc(Cl)cc3)C2)n1", "O=C(NCCc1ccc(Br)cc1)Nc1nccs1", "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)nn1", "Cc1ncc(C(=O)N2CCC[C@H]2Cc2nnc(C)s2)cn1", "O=C(NCc1nnc2cc(Cl)ccn12)c1cccc(F)c1", "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "O=C(Nc1nc2cncnc2s1)[C@H]1CCC[C@@H]1c1ccccc1", "Cc1cncc(NC(=O)[C@@H]2CCCN2c2nnc(C)s2)n1", "Cc1nc(C(=O)N[C@@H]2CCCCN2c2nnc(C)s2)cs1", "Cc1nnc(C2CCN(C(=O)Nc3cnn(C)c3)CC2)s1", "CC(C)[C@@H]1CSCC[NH+]1Cc1nc(-c2ccc(Cl)cn2)no1", "Clc1ccc(-c2nsc(Nc3ccc(C4CC4)cc3)n2)cc1", "Cc1nsc(N2CCCC[C@H]2C(=O)Nc2nnc(C)s2)n1", "Cc1nnccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1ccc(CNC(=O)c2ccc3nc(C)sc3c2)nn1", "CN1CCN(c2ccc(C(=O)NC3CCCCCC3)cc2)CC1", "O=C(NC1CN(c2ccc(Cl)nn2)C1)c1ccc(Cl)cc1", "Cc1nnc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)cn1", "Cc1nnc(N2CCC[C@@H]2NC(=O)c2ccc(Cl)cc2)s1", "O=C(NCc1ccc(Cl)nn1)c1ccc2c(c1)OCCO2", "O=C(Nc1ccc(Cl)nc1)N1CC[C@](F)(c2nccs2)C1", "O=C(N[C@@H]1C[C@H]1c1nccs1)c1ccc2c(c1)CCCC2", "O=C(NCC(F)(F)F)N1CCCC[C@@H]1c1ccc(Cl)cc1", "Cc1nnc([C@@H]2CCCC[C@H]2NC(=O)c2cnn(C)c2)s1", "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)nn1", "CN1CCC[NH+](CCNC(=O)c2ccc(Cl)c(Cl)c2)CC1", "Cc1nnc([C@@H]2CCC[C@@H]2NC(=O)c2ccc(Cl)nc2)s1", "Cc1nnc(N2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2)s1", "CC(C)(O)CNC(=O)N1CCCC[C@@H]1c1ccc(Cl)cc1", "Cn1cnnc1C[C@@H]1CCCCN1C(=O)c1ccc(Cl)cc1Cl", "CC(C)(C)C(=O)N1CCN(c2nc(-c3ccc(Cl)cc3)ns2)CC1", "CC1CC(C)CC(C(=O)Nc2nc(C3CCCC3)ns2)C1", "Cc1nccc(C[NH+]2CC(c3nc(-c4cccs4)no3)C2)n1", "CC(C)[NH+]1CCN(Cc2nc(-c3ccc(Cl)cc3)ns2)CC1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ncc(Cl)nc1Cl", "Cc1nccnc1C(=O)N1C[NH+](Cc2ccc(Cl)cc2)CCO1", "O=C(NCc1cnc2snnc2c1)c1cc(F)ccc1F", "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1cccnc1", "COc1ccc(CNCc2cc(Cl)ccc2Cl)cc1", "CC(C)c1nnc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "Cc1ccc(NC(=O)N2CCC[C@@H]2c2nc(C)ns2)nn1", "CC1(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(F)cc2)CCCC1", "Cc1ccc(C(=O)NC2CCN(c3ncccc3Cl)CC2)nn1", "Cn1ncc(C(=O)N[C@H]2CC23CCC3)c1-c1cccnc1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCCN1c1ncccn1", "O=C(Nc1ncccc1Cl)N1CCCC[C@@H]1c1ccc(F)cc1", "Cc1nn(C)cc1C(=O)NCc1ccc(I)c(Cl)c1", "C[C@@H]1CN(c2ccc(NC(=O)c3cccnn3)cn2)[C@@H](C)CO1", "O=C(Nc1ncc(-c2ccc(Cl)cc2)s1)N1CC[C@@H](F)C1", "c1cncc(-c2nc(-c3ccc(CN4CCOCC4)cc3)ns2)c1", "Cn1cncc1CC(=O)N[C@H]1CCCC[C@H]1c1ccccc1Cl", "Cn1ncnc1[C@H]1CCCC[C@H]1NC(=O)c1ncc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCCN1c1ncccn1", "O=C(Nc1ccc(Cl)nn1)C1CCN(c2nccnc2Cl)CC1", "O=C(COc1ccccn1)N1CCN(c2ncccc2Cl)CC1", "Cc1nccnc1NC(=O)[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1", "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(I)cc2)s1", "Cc1ccc(NC(=O)[C@H]2CCCN2c2ncccc2Cl)c(C)n1", "O=C(NC1CCN(c2ncccc2F)CC1)c1ccc(Cl)nc1", "O=C(N[C@@H]1CCC[C@@H]1c1ccccc1)c1ccc2nnnn2c1", "C[C@@H]1CCN(c2ccc(C(=O)Nc3ncc(Cl)s3)cc2)C1", "O=C(NCc1nnc2ccc(Cl)cn12)c1ccc(Cl)cn1", "O=C(Nc1nc2ccccc2s1)[C@H]1CCCN1c1ccccn1", "Cc1nnc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)s1", "CC(C)N1CC[NH+](Cc2nc(-c3ccc(Cl)cc3)ns2)CC1", "CC[NH+]1CCCN(C(=O)c2nc(-c3ccc(Cl)cc3)no2)CC1", "Cc1nccc(CNC(=O)c2cc3cc(Cl)ccc3s2)n1", "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1nn(C)cc1C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccncn2)CC1", "Cn1ncc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(COc1ccc(Cl)cc1)N1CCC[C@H]1c1nn[n-]n1", "C[NH+]1CCC(c2nsc(NC(=O)c3cnc(Cl)s3)n2)CC1", "CCc1nsc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)n1", "Cc1nsc(CNC(=O)c2ccc3c(c2)OCCCO3)n1", "Clc1ccc(-c2nsc(SCc3ccccc3Cl)n2)cc1Cl", "O=C(Nc1ccc(Cl)c(F)c1)N1CCC[C@H]1c1nccs1", "O=C(NC[C@@H](O)Cc1nccs1)c1ccc2c(c1)CCC2", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1nccnc1Cl", "Cc1nnc(C[C@@H]2CCCN2C(=O)c2ccc(Cl)cc2)s1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1ncc(C(=O)N[C@H]2CCCN(c3nnc(C)s3)C2)s1", "O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC[C@@H]1c1nn[n-]n1", "O=C(NCc1ccc(F)cc1)c1nc2ccc(Cl)cc2s1", "Clc1cccnc1NCc1nc2ccc(N3CCOCC3)cc2s1", "CC1CN(C(=O)CCOc2ccc(C3CC3)cc2)CCS1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(F)cc1", "Cc1cnc(NC(=O)[C@@H]2CCCC[C@@H]2c2ccccc2)c(C)n1", "Cc1cncnc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(NCc1ccc2c(c1)CCNC2)c1cccc(I)n1"], "t_gen": 36.178, "t_surrogate": 0.0, "t_oracle": 36.178, "t_ddpp": 5.908, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1675, "cumulative_ddpp_steps": 3350, "wall_sec": 2677.949, "elapsed_sec": 42.086}
{"epoch": 67, "f_star": 0.1528325080871582, "n_oracle_calls": 8432, "epoch_fa_scores": [-1.2661468982696533, -0.7157253623008728, -0.4145624339580536, -0.49118244647979736, -0.8250412940979004, -0.4691588580608368, -0.45162102580070496, -1.810152530670166, -0.5951942205429077, -0.8032819628715515, -0.5498220920562744, -0.7164857387542725, -0.9094836115837097, -0.7245209813117981, -0.6688059568405151, -0.7026056051254272, -0.6619196534156799, -0.776516854763031, -0.5257611274719238, -1.0997592210769653, -0.8066641688346863, -1.2886964082717896, -0.6816287636756897, -0.610860288143158, -0.6527822613716125, -0.7619556784629822, -1.051314353942871, -0.9307961463928223, -0.5922945141792297, -0.695449709892273, -0.7422125339508057, -1.1616164445877075, -0.9897962212562561, -1.4069513082504272, -0.9742896556854248, -1.2598787546157837, -0.6870202422142029, -0.6637617349624634, -0.8784334659576416, -0.9203223586082458, -0.9291427731513977, -1.6039026975631714, -0.44148895144462585, -0.9378089308738708, -0.6211584210395813, -0.7616406083106995, -1.053961992263794, -0.678701639175415, -0.43162986636161804, -0.6316297054290771, -1.3386013507843018, -0.9613580107688904, -1.18986976146698, -1.1804910898208618, -0.9048370122909546, -0.7962831258773804, -0.7646219730377197, -0.9146543741226196, -0.4564023017883301, -0.6619378328323364, -0.7042208909988403, -0.8365212082862854, -1.0355859994888306, -0.6987972855567932, -0.5730512738227844, -0.7370532751083374, -1.0295225381851196, -0.6846668720245361, -0.809095561504364, -0.7917559146881104, -0.8164812326431274, -1.235091209411621, -0.7896084189414978, -0.6572957038879395, -0.7010254263877869, -0.35364437103271484, -0.4223285913467407, -1.2092363834381104, -0.7914932370185852, -0.610825777053833, -1.0691192150115967, -1.026768445968628, -1.4635815620422363, -1.0311126708984375, -1.101449728012085, -0.8042698502540588, -0.9424595832824707, -0.5394626259803772, -0.7903519868850708, -0.7916532158851624, -1.2760568857192993, -1.5818936824798584, -0.3928029239177704, -0.7398832440376282, -0.8207255601882935, -0.6570016145706177, -0.5582273602485657, -0.6907110810279846, -0.9030352830886841, -0.9505017995834351, -0.8293248414993286, -0.8020078539848328, -0.5595155358314514, -1.1188338994979858, -0.6800031661987305, -1.5117892026901245, -0.37890714406967163, -1.1046969890594482, -0.8758479356765747, -0.6034515500068665, -0.7149006128311157, -0.7488575577735901, -0.8478146195411682, -0.7407704591751099, -0.49680304527282715, -0.7059769630432129, -0.7803125977516174, -0.6964941024780273, -1.0974695682525635, -1.1978046894073486, -0.8757619261741638, -0.7211386561393738, -0.8843356966972351, -0.78797447681427], "epoch_fa_smiles": ["CC(=O)N1CCC[C@H](NC(=O)Cc2ccc(Br)cc2)C1", "O=C(NC1CCN(c2cccnn2)CC1)c1ccc(Cl)cc1Cl", "Cc1nnc(NC(=O)N2CCCC[C@@H]2c2nnc(C)s2)s1", "Cc1nc2c(s1)CN(C(=O)NCc1ncc(Cl)cn1)CC2", "Cn1nnc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(Nc1nnc(-c2cc(Br)cs2)s1)c1cc(Cl)ccn1", "Cc1nn(C)nc1NC(=O)Nc1cc2ncc(Cl)cc2s1", "O=CNCCCc1ccc(Cl)cc1", "Cn1nc(-c2ccc(F)cc2)nc1CNc1ccc(Cl)cn1", "Clc1ccc(C[NH2+]C2CCN(c3nccc(Cl)n3)CC2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "C[NH+]1CCCC[C@H]1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "Cc1nn(C)cc1CCC(=O)NCc1ccc(Cl)cc1Cl", "CSc1ccc(NCc2nc(O)c3cc(Cl)ccc3n2)cc1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1cc2cccnc2s1", "Cc1cc(C(=O)NC[C@@H]2CCc3n[nH]nc3C2)cc(C)n1", "Cc1ncc(C(=O)NC2CCC(c3ccccc3)CC2)c(C)n1", "Cc1nnc(C[NH+]2CCN(C(=O)c3nnc(C)s3)CC2)s1", "CC(=O)Nc1ccc(C(=O)N2C[C@H](C)C[C@H](C)C2)cn1", "O=C(NC1CCC(c2ccccc2F)CC1)c1cncc(Cl)c1", "Cc1ccc(C(=O)Nc2nnc(C)s2)cc1", "O=C(N[C@H]1CCCC2CCCC21)c1ccc(-c2nn[n-]n2)cc1", "Cn1nnc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n1", "Cc1c(C(=O)NC2CC(c3ccc(Cl)cc3)C2)nnn1C", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)s1", "O=C(NCc1ccc2c(c1)CCN2)c1cc(Cl)ccc1O", "Cc1nnc(-c2ccc(NC(=O)Cc3nn[n-]n3)cc2)s1", "Cc1nsc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)n1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "O=C(NCc1ccc(Cl)cc1)c1nc2cc(Cl)ccn2n1", "Cc1ccc(CN2CC[NH+](Cc3ccccc3)C[C@@H]2C)nn1", "CC(C)C(=O)N1CCC[C@H]1NC(=O)c1ccc(F)cn1", "Cc1cnc(NC(=O)NC[C@H]2CCCCS2)cn1", "CCc1nnc(CNC(=O)c2ccc(Cl)nc2)s1", "CCc1ccc(Nc2nccnc2NC(C)C)cc1", "Cc1nnn(C)c1C(=O)Nc1cccc(-c2nn[n-]n2)c1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1cc2cnccc2s1", "Cc1nnc(-c2ccc(NC(=O)c3cnn(C)c3)cc2)s1", "O=C(NCCc1ccc2c(c1)CCC2)c1cnc(Cl)cn1", "O=C(Nc1ccc(F)cc1)c1cnc(N2CCNC2=O)nc1", "O=C(NC[C@@H]1CCC[C@@H](F)C1)Nc1ccccn1", "Fc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(C[NH+]2CCC(Nc3ccc(Br)cn3)CC2)cc1", "O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(c2nccnc2Cl)C1", "Cc1ncncc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "Cc1ncsc1CNC(=O)Cc1ccc(Cl)nc1", "Cc1ccc(-c2nnc(NC(=O)c3cnc(C)s3)s2)cc1", "Clc1ccc(CSc2nnn(-c3ccc(Cl)cc3Cl)n2)cc1", "O=C(Nc1nc2ccncc2s1)c1ccc(-c2nn[n-]n2)cc1", "Clc1ccc(OCCNCc2ncccc2Cl)cc1", "CC(C)c1nsc(CNC(=O)[C@@H]2CCCCS2)n1", "CC1(C)CN(C(=O)Nc2ccc(C(N)=O)nc2)CCS1", "Cc1ccc(C(=O)Nc2ccc(C(=O)[O-])cc2)nc1O", "C[C@@H]1CCC[C@@H]1NC(=O)Cc1ccc(-c2nn[n-]n2)nc1", "C[C@@H]1C[C@H](C(=O)Nc2ccc(-c3nn[n-]n3)cn2)[NH+](C)C1", "Cc1cc(-c2ccccn2)nc(SCc2ccc(Cl)cc2)n1", "CCCCc1nnc(CNC(=O)c2ccc(Cl)cc2)s1", "Cc1nnc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)s1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "Cc1nnc(N2CCC[C@H]2NC(=O)c2ccc(Cl)cc2)s1", "O=C(Nc1nc2ccccc2s1)c1nnnn1-c1ccccc1", "O=C(CNC(=O)c1ccc(Cl)nc1)c1ccc(Cl)cc1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cn1ncnc1Nc1ccc(-c2nsc(C(C)(C)C)n2)cc1", "CC(C)Sc1nnc(-c2ccccn2)n1-c1ccc(Cl)cc1", "Cc1ccc(CNc2cnc(-c3ccc(Cl)cc3)nc2)cc1", "O=C(N[C@H]1CCCN(c2ccccn2)C1)c1ccc(Cl)cc1Cl", "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2[nH]ncc2c1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "c1cncc(CC2CCN(c3ccc(-c4nn[n-]n4)nn3)CC2)c1", "Fc1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1F", "Cc1cnc(CC(=O)Nc2cccnc2-c2nn[n-]n2)s1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1cnc2sccc2c1", "Cc1ccc(SCc2nc(-c3ccc(Cl)cc3)no2)c(Cl)c1", "Clc1ccc(-c2nsc(CNc3ccc(Cl)cc3Cl)n2)cc1", "Cc1cnc(NCc2ccc(Cl)cc2-c2nn[n-]n2)c(C)n1", "CSc1nnc(-c2ccc(Cl)cc2)s1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cn1cc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)cn1", "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "Cc1nonc1C[NH+]1CC(NC(=O)C2CCC2)C1", "O=C(CCc1cc(Cl)ccc1F)NCc1ccc(F)cc1", "Cc1nc([C@@H]2CCCO2)sc1NC(=O)Cc1cccnc1", "O=C(Cc1nc(-c2nn[n-]n2)cs1)Nc1ccc(Cl)cc1", "O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1C[C@@H]1C1CCOCC1", "Fc1ccc(NCc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "CC1CN(Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "O=C(Cc1ccc(Cl)cc1)NC[C@@H](O)Cc1ccccc1", "Cc1nn(C)c(Cl)c1C(=O)NCc1nc2ccccc2s1", "O=C(N[C@H]1CCC[NH+](C2CCCC2)C1)c1ccc2nnsc2c1", "Cc1ccc2c(CNC(=O)c3ccc(Cl)nc3)noc2c1", "Cc1csc(NC(=O)c2nnnn2-c2ccc(Cl)cc2)n1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1ccc2nnsc2c1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)c(Cl)c3)o2)cc1", "Cc1nnn(-c2ccccc2)c1NC(=O)c1cnn(C)n1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1cncc(F)c1", "Cc1ccc(C(=O)N[C@H]2CC[C@@H]2c2ccc(Cl)cc2)nn1", "O=C(N[C@@H]1CCCC[C@H]1F)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "[NH3+]CCCC(=O)N1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1ncc(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cc1)NC[C@@H](O)Cc1ccncc1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "CCn1cc(CNC(=O)c2ccc(Cl)nc2)nn1", "Sc1nnc(Nc2ccc(Cl)cc2)n1CCc1cccnc1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cn1cc(C(=O)Nc2nc(-c3ccc(Br)cc3)ns2)cn1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1ncc(CN[C@@H]2CCCC[C@@H]2c2ccc(Cl)cc2)cn1", "Cc1nnc(C(=O)N2CCC[C@H]2Cc2ccc(Cl)cc2)s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc2n[nH]nc2c1", "C[C@H]1CCCC[NH+]1Cc1nnc(-c2ccc(-c3nn[n-]n3)cc2)o1", "Clc1ccc(CNc2nc(Cl)nnc2-c2ccccc2)cc1", "O=C(N[C@@H]1CCN(c2ncccn2)C1)c1ccc2nnsc2c1", "c1ccc(CN2CCC[NH+](Cc3nc4ccccc4s3)CC2)cc1", "CCNc1ccc(C(=O)Nc2nnc(C)s2)cc1", "Cc1cnc(NC(=O)c2ccc(N3CCCCC3)nc2)c(C)c1", "O=C(Nc1ccc(N2CCCCC2)nc1)c1ccc(F)cc1Cl", "Cn1cc(NC(=O)c2ccc(Cl)nc2)c([C@@H]2CCCO2)n1", "O=C(Nc1cnc2nncn2c1)[C@@H]1CCC[NH+]1C1CCCCC1"], "t_gen": 34.709, "t_surrogate": 0.0, "t_oracle": 34.709, "t_ddpp": 4.057, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1700, "cumulative_ddpp_steps": 3400, "wall_sec": 2716.715, "elapsed_sec": 38.766}