diff --git "a/surrogate_dfkc_s0/active_loop_log.jsonl" "b/surrogate_dfkc_s0/active_loop_log.jsonl" new file mode 100644--- /dev/null +++ "b/surrogate_dfkc_s0/active_loop_log.jsonl" @@ -0,0 +1,101 @@ +{"epoch": 0, "f_star": -0.7564842700958252, "n_oracle_calls": 25, "epoch_fa_scores": [-1.339630126953125, -1.2084347009658813, -1.300889492034912, -1.5961995124816895, -1.1073691844940186, -0.9994214773178101, -1.370097279548645, -1.5500880479812622, -1.0621283054351807, -1.1305629014968872, -0.7564842700958252, -0.9866976141929626, -1.417668342590332, -0.812456488609314, -0.8500423431396484, -0.9815247654914856, -1.1542879343032837, -1.5163071155548096, -1.2126628160476685, -1.192286491394043, -1.2032957077026367, -1.1236729621887207, -0.8927960395812988, -1.4346662759780884, -0.9695829749107361], "epoch_fa_smiles": ["Cc1ccc(OCc2noc(C3CC(C)(C)C3)n2)cc1", "Cc1ccc(C(=O)N[C@H]2CCCO[C@@H]2c2ccccc2)c(O)c1", "Fc1cc(-c2ccc(COc3ccccc3)cc2)ccc1Cl", "CCOc1ccc(NC(=O)[C@H]2CC[C@@H](F)C2)cc1", "CC1(C)CN(C(=O)Nc2nnc(-c3cccs3)s2)CCO1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cn1", "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "Cc1cc(Br)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "C[NH+]1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1", "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cn2)cc1", "C[C@@H](C(=O)N[C@@H]1CCOC[C@@H]1c1ccccc1)c1ccccc1", "O=C(Nc1ccccc1)[C@H]1CCCN(c2nnc(C3CCCC3)s2)C1", "O=C(c1cc2ccccc2o1)N1CCN(c2ccc([O-])cc2)C(=O)C1", "CC(C)(C(=O)NCc1cc(Cl)ccc1F)[NH+]1CCCCC1", "Nc1ccc(CN2CCN(C(=O)c3ccccc3O)CC2)cc1", "c1ccc(C[NH+]2CCC[C@]3(CC[NH+](CC4CCOCC4)C3)C2)cc1", "O=C(Nc1ccc(N2CCCC2)cc1)Nc1ccc([N+](=O)[O-])cc1", "Fc1ccc(C[NH+]2CCN(Cc3cc4ccccc4o3)CC2)cc1", "O=C(C1CCC(O)CC1)N1CCN(Cc2ccccc2F)CC1", "Cc1ccc(CNC2CCN(c3ccc(Br)cc3)CC2)cc1", "O=C(c1ccc(F)cc1Br)N1CCC(Cc2ccccc2)CC1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "O=C(Nc1ccccc1F)c1ccc(-c2ccc(Cl)cc2)cc1"], "t_gen": 77.377, "t_surrogate": 0.0, "t_oracle": 3.515, "t_ddpp": 0.0, "t_ensemble": 3.972, "n_attempted": 500, "n_valid": 25, "cumulative_diffusion_passes": 500, "cumulative_ddpp_steps": 0, "wall_sec": 85.15, "elapsed_sec": 85.15} +{"epoch": 1, "f_star": -0.7564842700958252, "n_oracle_calls": 50, "epoch_fa_scores": [-1.2201309204101562, -0.7582040429115295, -1.2356928586959839, -0.8422843217849731, -1.132773756980896, -1.2504119873046875, -1.1797822713851929, -1.0075105428695679, -1.5809392929077148, -1.4988421201705933, -1.3328481912612915, -1.2189767360687256, -1.3750250339508057, -1.410356044769287, -1.4228911399841309, -1.3227605819702148, -0.9525314569473267, -1.0934010744094849, -1.5406298637390137, -1.2389358282089233, -1.1860452890396118, -1.3397468328475952, -1.1093006134033203, -0.8140882849693298, -0.9642684459686279], "epoch_fa_smiles": ["O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(F)cc1", "CC(C)(C)[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(F)cc1Br", "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "Cc1cc(F)ccc1C(=O)N[C@H]1CCCC[C@@H]1C(C)(C)C", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(F)cc1", "C[NH+]1CCN(c2ccc(CNc3ccc(Br)cc3)cc2)CC1", "O=C(N[C@@H]1CCCC[C@H]1O)N1CCC(c2ccc(F)cc2)CC1", "CC[NH+]1CC[C@H](C(=O)NCc2ccc(Cl)cc2)C1", "CC[NH+]1CC[C@@H](C(=O)NCc2ccc(Br)cc2)C1", "O=C(NCc1ccc(F)cc1)N1CCOC[C@H](C2CCCC2)C1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)cc2)CC1", "Cc1ccc(NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1", "Cc1ccc(CNC(=O)N2CCOC[C@H](C3CCCC3)C2)cc1", "O=C(Nc1ccc(F)cc1)N1CC[NH+](Cc2ccccc2)CC1", "O=C(NCc1ccc(F)cc1)N1CCOC[C@@H](C2CCCC2)C1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "O=C(NC[C@@H]1CCCOC1)N[C@H]1CCN(c2ccccc2)C1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(C[NH+]2CC(NC(=O)c3ncccc3F)C2)cc1", "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCCCC2)cc1", "Cc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1"], "t_gen": 7.986, "t_surrogate": 0.0, "t_oracle": 4.52, "t_ddpp": 0.0, "t_ensemble": 2.68, "n_attempted": 525, "n_valid": 25, "cumulative_diffusion_passes": 525, "cumulative_ddpp_steps": 0, "wall_sec": 100.373, "elapsed_sec": 15.221} +{"epoch": 2, "f_star": -0.7319847941398621, "n_oracle_calls": 75, "epoch_fa_scores": [-1.1424928903579712, -1.0640332698822021, -0.9763167500495911, -1.279606819152832, -1.5896289348602295, -1.5441251993179321, -1.2069940567016602, -1.2043263912200928, -1.3698216676712036, -1.065892219543457, -1.227576732635498, -1.1456763744354248, -1.6398807764053345, -1.406806230545044, -1.3667678833007812, -1.1493158340454102, -1.1621183156967163, -1.5607318878173828, -0.7319847941398621, -1.2650305032730103, -1.0417048931121826, -1.1759426593780518, -1.472568154335022, -1.038865566253662, -1.6736977100372314], "epoch_fa_smiles": ["O=C(O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)s1", "Oc1cc(NCc2ccc(F)cc2)nc(-c2ccccc2)n1", "CC[NH+]1CCN(C(=O)N2CCC(c3ccc(F)cc3)CC2)CC1", "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "COc1ccccc1C(=O)NCc1ccc(O)cc1", "O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccccc1", "Cc1ccc(C(=O)N2CC[NH+](Cc3cccs3)[C@@H](C)C2)o1", "CN1CC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "NC(=O)c1ccc(C(=O)Nc2ccc(Br)c(F)c2)cc1", "CC(C)(C)C(=O)N1CCCC[C@@H]1C(=O)NC1CCCC1", "O=C(c1ccc(O)cc1F)N1CCN(Cc2ccccc2)CC1", "O=C(NCc1ccccc1)Nc1ccc(Cl)cn1", "O=C(NCc1ccc(Br)cc1)N[C@@H]1CC[C@H](F)C1", "C[C@@H]1CCCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "O=C(Nc1ccc(F)cc1Cl)N1CCO[C@H](c2ccccc2)C1", "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "O=C(NC[C@@H]1CCC[C@@H]1c1ccccc1)c1ccoc1", "Cc1ccc(-c2ccc3cc(C(=O)N4CCN(C)CC4)ccc3c2)cc1", "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3O)C2)cc1", "O=C(O)N1CCN(C(=O)c2csc(-c3ccccc3)n2)CC1", "C[NH2+][C@@H](CO)c1ccc(-c2ccc(-n3ccc(C)n3)cc2)o1", "CCCC[N+](C)(CCCC1CCCC1)C(=O)N1CCCCC1C=O", "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "O=C(c1ccc(F)cc1)N1CCNCC1"], "t_gen": 6.729, "t_surrogate": 0.0, "t_oracle": 4.177, "t_ddpp": 0.0, "t_ensemble": 2.681, "n_attempted": 550, "n_valid": 25, "cumulative_diffusion_passes": 550, "cumulative_ddpp_steps": 0, "wall_sec": 113.996, "elapsed_sec": 13.623} +{"epoch": 3, "f_star": -0.6911073327064514, "n_oracle_calls": 100, "epoch_fa_scores": [-0.9305680394172668, -0.9054006338119507, -0.8380107283592224, -0.9357638359069824, -1.0898370742797852, -0.6911073327064514, -0.9952993392944336, -1.1572781801223755, -1.2516095638275146, -1.3623584508895874, -1.2160998582839966, -0.760176420211792, -1.2201021909713745, -0.7344775199890137, -1.1368451118469238, -1.0329023599624634, -0.8937348127365112, -0.8687692284584045, -1.0640593767166138, -1.1273504495620728, -1.1920748949050903, -0.9355613589286804, -1.0015952587127686, -0.9093431830406189, -1.043156385421753], "epoch_fa_smiles": ["COc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cn3)cc2o1", "Cc1nc2cc(C(=O)NCc3ccc(F)cn3)ccc2s1", "Cc1cc(Br)ccc1NC(=O)N1CCCC[C@@H]1c1ccccc1", "Cc1ccc(C)c(NC(=O)N2CCCC[C@H]2c2ccccc2)c1", "Cc1nc2ccc(C(=O)NCc3ccc(I)cn3)cc2[nH]1", "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)[C@@H](C)C2)cc1", "O=C(c1ccc(Cl)cc1O)N1CCC[C@H](Oc2ccccc2)C1", "Oc1ccc(C[NH+]2CCOC[C@@H]2Cc2ccc(Br)cc2)cc1", "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2O)CC1", "Cc1nc2ccc(CNC(=O)c3ccc(Br)cn3)cc2s1", "Cc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "Cc1nc2ccc(C(=O)NCc3ccc(Br)cn3)cc2[nH]1", "O=C(Nc1ccc(O)cc1O)N1CCCC[C@H]1c1ccccc1", "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(Nc1ccc(F)cc1Br)N1CCCC[C@H]1c1ccccc1", "O=C(Nc1ccc(F)cc1O)N1CCCC[C@@H]1c1ccccc1", "Cc1cc(O)ccc1NC(=O)N1CCCC[C@@H]1c1ccccc1", "O=C(c1ccc(Cl)cc1O)N1CCN(Cc2ccccc2)CC1", "O=C(c1cc(Br)ccc1F)N1CCN(Cc2ccccc2)CC1", "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Br)c1", "C[C@@H]1CN(C(=O)c2ccc(N3CCN(C)C3=O)cc2)C[C@H](C)O1", "Cc1cc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)no1"], "t_gen": 6.946, "t_surrogate": 0.0, "t_oracle": 3.952, "t_ddpp": 0.0, "t_ensemble": 2.751, "n_attempted": 575, "n_valid": 25, "cumulative_diffusion_passes": 575, "cumulative_ddpp_steps": 0, "wall_sec": 127.682, "elapsed_sec": 13.686} +{"epoch": 4, "f_star": -0.6911073327064514, "n_oracle_calls": 125, "epoch_fa_scores": [-0.8898495435714722, -0.9230211973190308, -1.1395167112350464, -0.9335136413574219, -0.9586083889007568, -1.0186001062393188, -1.083923101425171, -1.5535218715667725, -0.9267159104347229, -0.9515144228935242, -1.1600494384765625, -1.0236037969589233, -0.9490121603012085, -1.2596203088760376, -0.9912374019622803, -1.4716087579727173, -1.0832480192184448, -1.2226738929748535, -1.5255482196807861, -1.5161597728729248, -1.3433831930160522, -0.8139186501502991, -1.0175988674163818, -1.0830562114715576, -1.4312971830368042], "epoch_fa_smiles": ["O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(F)cc1", "C[C@@H]1CCCC[C@H]1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "Nc1cc(NCc2ccc(N3CCCCC3)cc2)ccc1F", "[NH3+][C@H]1CCCC[C@@H]1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "O=C(N[C@H]1CCCC[C@@H]1O)C1CCN(c2ccc(Cl)cc2)CC1", "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)no1", "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)no1", "CC1(C)CN(c2ccc(CNc3ccccc3)cc2)CCO1", "Cc1ccc(C)c(CNC(=O)Cc2cc(Br)ccc2C)c1", "C[NH+]1CCC(NC(=O)c2cc(-c3ccc(Cl)cc3)no2)CC1", "Cc1ccc([C@@H]2CCC[C@@H]2NC(=O)c2cc(C)on2)cc1", "C[NH+]1CCC(NC(=O)c2cc(-c3ccc(F)cc3)on2)CC1", "C[NH+]1CCC(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1", "Cc1cc(O)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "Cc1ccc(Br)c(CNC(=O)Cc2cc(O)ccc2C)c1", "CC(C)C1CC[NH+](CCC(=O)Nc2ccc(O)cc2)CC1", "CC(C)C1CC[NH+](CCC(=O)Nc2ccc(I)cc2)CC1", "CC(C)C1CC[NH+](CCC(=O)Nc2ccc(F)cc2)CC1", "O=C(NCc1ccccc1)Nc1ccc(I)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(N[C@@H]1CCCC[C@H]1c1ccccc1Cl)c1ccc(F)cc1", "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)cc1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(c1ccc(Oc2ccccc2)cc1)N1CCN=C(O)C1"], "t_gen": 5.709, "t_surrogate": 0.0, "t_oracle": 4.223, "t_ddpp": 0.0, "t_ensemble": 2.797, "n_attempted": 600, "n_valid": 25, "cumulative_diffusion_passes": 600, "cumulative_ddpp_steps": 0, "wall_sec": 140.449, "elapsed_sec": 12.766} +{"epoch": 5, "f_star": -0.6911073327064514, "n_oracle_calls": 150, "epoch_fa_scores": [-0.8480291366577148, -1.3262982368469238, -1.3557568788528442, -1.0570045709609985, -1.3684055805206299, -1.2032862901687622, -0.9593846797943115, -1.098189353942871, -1.0268405675888062, -1.0118093490600586, -1.3037970066070557, -1.3500148057937622, -1.0367403030395508, -1.1116212606430054, -1.0530270338058472, -0.9835838675498962, -1.013363242149353, -0.7641288638114929, -1.159032940864563, -1.3146127462387085, -5.0, -0.8352181315422058, -1.499711275100708, -1.658831000328064, -1.5679185390472412], "epoch_fa_smiles": ["O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Br)cc2)CC1", "Fc1ccc(C[NH+]2CCC[C@@H](Cc3ccc(Cl)cc3)C2)cc1", "C[NH+]1CCCN(C(=O)c2ccc(C[NH+]3CCCCC3)cc2)CC1", "Cc1cc(N)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "NC(=O)N1CCC(Cc2ccc3c(c2)OCCO3)CC1", "CC(=O)Nc1ccc(C(=O)N2CC[NH+](C)[C@H](C)C2)cc1", "Cc1ccc(F)cc1NC(=O)[C@H]1CCC[NH+](C2CCCCC2)C1", "CC(C)(C)C(=O)NC[C@@H]1CCCCN1c1ccccc1Cl", "O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C([C@@H]1CCCC[C@@H]1O)N1CCC(Cc2ccc(Cl)cc2)CC1", "O=C(NCc1ccc(Br)cn1)Nc1ccc(F)cc1", "Cc1ccc(N2CCC(NCc3ccc(F)cc3)CC2)cc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "Fc1ccc(-c2ccc(CNC3CCOCC3)cc2F)cc1", "Cc1ccccc1NC(=O)N1CCN(c2cccc(F)c2)CC1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "O=C(NCc1ccc(F)cc1Br)c1ccc2c(c1)CCN2", "Cc1cc(CNC(=O)c2ccc3cc(O)ccc3n2)no1", "COc1cccc(C(=O)N[C@@H]2CCC[NH+](C3CCCCC3)C2)c1", "O=C1Nc2cc1ccc2CCCc1ccc(N2CCCCC2)cc1", "NCCCc1ccccc1C(=O)N1CCN(c2ccc(Br)cc2)CC1", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(O)cc1", "CN[C@@H]1CCCN(c2ccc(F)cc2)C1", "Oc1ccc(-c2ccc(CC3CCOCC3)cc2)cc1"], "t_gen": 6.56, "t_surrogate": 0.0, "t_oracle": 17.48, "t_ddpp": 0.0, "t_ensemble": 2.876, "n_attempted": 625, "n_valid": 25, "cumulative_diffusion_passes": 625, "cumulative_ddpp_steps": 0, "wall_sec": 167.4, "elapsed_sec": 26.952} +{"epoch": 6, "f_star": -0.6911073327064514, "n_oracle_calls": 173, "epoch_fa_scores": [-1.2265583276748657, -0.883431613445282, -0.948646605014801, -1.3601411581039429, -1.409737229347229, -0.9172360301017761, -1.047849178314209, -1.2387784719467163, -0.9109635949134827, -1.160646677017212, -1.3795262575149536, -0.8819299936294556, -1.6462699174880981, -1.0743376016616821, -1.2022428512573242, -1.0464739799499512, -1.071473240852356, -1.2531764507293701, -1.1204638481140137, -1.1602511405944824, -1.0688819885253906, -1.6066664457321167, -0.8985882997512817], "epoch_fa_smiles": ["Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)o1", "CC(C)(C)C(=O)N1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1", "O=C(N[C@H]1CCN(c2ccc(Br)cc2)C1=O)C1CCCCC1", "Oc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "Cc1cc(Cl)ccc1OCc1nc(-c2ccc(F)cc2)no1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "Cc1ccc(CNc2ccc(-c3ccc(C)cc3)cc2)cc1", "CC(C)(C)C(=O)N1CCN(c2ccc(C(=O)N3CCOCC3)cc2)CC1", "C[NH+]1CCC[C@H](CNC(=O)NC2CCCCC2)C1", "CC(C)(C)CNC(=O)N1CCCC[C@@H]1c1ccc(Cl)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "CN1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "Cc1nc2c(o1)CCN(C(=O)NCc1ccc(O)cc1)C2", "O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(F)cc1", "O=C(Nc1ccnn1-c1ccccc1)N1CC2CCCCC2C1", "OC1(Oc2ccc(F)cc2)CC[NH+](Cc2ccccc2)CC1", "Cc1nc(NCc2ccc(Br)cc2)cc(-c2ccccc2)n1"], "t_gen": 6.901, "t_surrogate": 0.0, "t_oracle": 2.649, "t_ddpp": 0.0, "t_ensemble": 3.381, "n_attempted": 650, "n_valid": 23, "cumulative_diffusion_passes": 650, "cumulative_ddpp_steps": 0, "wall_sec": 180.364, "elapsed_sec": 12.963} +{"epoch": 7, "f_star": -0.6911073327064514, "n_oracle_calls": 198, "epoch_fa_scores": [-1.1375945806503296, -1.2940599918365479, -0.9571544528007507, -1.3547918796539307, -1.2209926843643188, -1.4828646183013916, -1.2386202812194824, -0.9468856453895569, -1.049524188041687, -1.682765245437622, -1.384138822555542, -1.2854236364364624, -0.9430903196334839, -1.112399935722351, -1.1830253601074219, -0.8711961507797241, -1.1242543458938599, -1.140391230583191, -1.0929573774337769, -1.0032888650894165, -1.0741666555404663, -0.870516836643219, -1.0677812099456787, -1.044755220413208, -1.0942000150680542], "epoch_fa_smiles": ["O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(F)c1", "O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(Cl)cc1", "O=C(Nc1ccccc1F)N1CCC[C@H](c2ccc(F)cc2)C1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(C[NH+]2CCN(C(=O)Nc3ccccc3)CC2)cc1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "Nc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(F)c1", "C[C@@H]1C[C@H](NC(=O)NCC2CCOCC2)CCO1", "CC1(C)CCN(C(=O)Nc2ccc(C(=O)O)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(Cl)nc3)cc2)CC1", "Cc1cccc(N2CC[C@@H](NC(=O)C3CCCCC3)C2=O)c1", "Cc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1", "C[NH+]1CCN(c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)CC1", "C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(Cl)cc3)cc2)CC1", "O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ccccc1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3cccc(F)c3)C2)nc1", "C[C@@H]1CCCC[C@H]1NC(=O)N1CC[NH+](C)[C@H](c2ccccc2)C1", "Cc1cc(F)ccc1NC(=O)c1ccc(-c2ccccc2)nc1"], "t_gen": 7.424, "t_surrogate": 0.0, "t_oracle": 3.109, "t_ddpp": 0.0, "t_ensemble": 3.023, "n_attempted": 675, "n_valid": 25, "cumulative_diffusion_passes": 675, "cumulative_ddpp_steps": 0, "wall_sec": 193.957, "elapsed_sec": 13.593} +{"epoch": 8, "f_star": -0.6911073327064514, "n_oracle_calls": 223, "epoch_fa_scores": [-1.0385730266571045, -0.7817316055297852, -0.9762265682220459, -1.0473511219024658, -1.0065147876739502, -0.9378210306167603, -0.8738342523574829, -1.0538032054901123, -0.8868334293365479, -1.339587926864624, -0.912294864654541, -0.9522162079811096, -1.2751456499099731, -0.9078933596611023, -0.8626322746276855, -1.0548651218414307, -1.0555769205093384, -1.1606453657150269, -1.3103057146072388, -1.0303713083267212, -1.6073253154754639, -1.0219851732254028, -0.9806354641914368, -1.0385048389434814, -1.1486512422561646], "epoch_fa_smiles": ["O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "CCc1nccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n1", "C[NH+]1CCC[C@H](NC(=O)N2CCC(c3ccccc3F)CC2)C1", "Cc1ccc(C(=O)N2CCC(Nc3ccccc3F)CC2)cc1", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(I)cc1", "Cn1cc(NC(=O)c2cccc(Cl)c2)c(C2CCCC2)n1", "CCc1nccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1", "Cc1ccccc1N1CCN(C(=O)Nc2cccc(F)c2)CC1", "Nc1ccccc1C1CCN(C(=O)N[C@@H]2CCC[C@@H](F)C2)CC1", "O=C(NCC1CC1)c1ccc(-c2nn[n-]n2)cc1", "CCc1cccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n1", "CCc1nccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)n1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "C[NH+]1CCC[C@H](C(=O)NC2CCN(c3ccccc3Cl)CC2)C1", "C[NH+]1CCC[C@@H](C(=O)NC2CCN(c3ccccc3Br)CC2)C1", "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "Cc1ccc(C(=O)Nc2ccccc2N2CCCC2=O)cc1", "Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "O=C(NCC1CC1)c1ccc(N2CCCC2)cc1", "O=C(NCc1ccc(F)c(O)c1)c1ccc2[nH]ncc2c1", "Nc1ccc(NC(=O)C2CCN(c3ccccc3F)CC2)cc1", "O=C(Nc1ccccc1N1CCCC1=O)c1ccc(Cl)cc1", "C[C@](O)(CNC(=O)c1ccc(F)cn1)c1ccc(Br)cc1"], "t_gen": 7.281, "t_surrogate": 0.0, "t_oracle": 3.075, "t_ddpp": 0.0, "t_ensemble": 3.593, "n_attempted": 700, "n_valid": 25, "cumulative_diffusion_passes": 700, "cumulative_ddpp_steps": 0, "wall_sec": 207.942, "elapsed_sec": 13.984} +{"epoch": 9, "f_star": -0.6911073327064514, "n_oracle_calls": 242, "epoch_fa_scores": [-1.103506326675415, -0.8683502674102783, -1.0270147323608398, -1.0202451944351196, -0.7904409170150757, -0.8787868618965149, -0.8036941885948181, -0.9709069728851318, -0.9553279876708984, -0.9582062363624573, -1.0304217338562012, -0.9741196036338806, -0.8064059615135193, -1.1333744525909424, -0.9862839579582214, -0.9714558720588684, -1.3935718536376953, -1.0897947549819946, -1.1145843267440796], "epoch_fa_smiles": ["CC(C)(C)NC(=O)C(=O)N1CCC(c2nccs2)CC1", "Cc1nc(-c2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)no1", "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "C[C@@H]1CN(C(=O)Nc2ccc(Cl)cc2)CCN1c1ccccc1", "C[NH+]1CCC(C(=O)Nc2cccc3[nH]c(-c4ccccc4)nc23)CC1", "C[NH+]1CCC(C(=O)Nc2cccc3[nH]c(-c4ccccc4)cc23)CC1", "O=C(Nc1nc2c(s1)CCCC2)c1ccc(N2CCOCC2)cc1", "Cc1cc(F)ccc1-c1noc(COc2ccc(F)cc2)n1", "C[NH+]1CCC(C(=O)Nc2cccc3oc(-c4ccccc4)nc23)CC1", "C[NH+]1CCC(C(=O)Nc2cccc3oc(-c4ccccc4)cc23)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(-c2noc(COc3ccc(C)cc3Cl)n2)cc1", "Cc1cc(Br)ccc1-c1noc(COc2ccc(Cl)cc2)n1", "O=C(c1ccc(O)cc1F)N1CCN(Cc2ccccc2)CC1", "Fc1ccc(C[NH+]2CCN(CC3CCCCC3)CC2)cc1Br", "Fc1cc(C[NH+]2CCN(CC3CCCCC3)CC2)ccc1Cl", "Oc1cc(C[NH+]2CCN(CC3CCCCC3)CC2)ccc1F", "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1C"], "t_gen": 7.811, "t_surrogate": 0.0, "t_oracle": 2.271, "t_ddpp": 0.0, "t_ensemble": 3.367, "n_attempted": 725, "n_valid": 19, "cumulative_diffusion_passes": 725, "cumulative_ddpp_steps": 0, "wall_sec": 221.417, "elapsed_sec": 13.476} +{"epoch": 10, "f_star": -0.6911073327064514, "n_oracle_calls": 267, "epoch_fa_scores": [-0.8677626848220825, -1.2282811403274536, -0.8608459234237671, -1.199951171875, -0.8720229268074036, -1.1402876377105713, -1.154904842376709, -1.213415265083313, -1.1435142755508423, -1.0250188112258911, -0.7550344467163086, -1.5783311128616333, -1.1462706327438354, -0.8921254277229309, -1.037862777709961, -1.0216217041015625, -1.0510410070419312, -1.407178282737732, -1.293050765991211, -1.2894095182418823, -0.989352285861969, -1.3495748043060303, -1.1382997035980225, -0.9557417631149292, -1.1756709814071655], "epoch_fa_smiles": ["O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(N[C@@H]1CC[NH+](Cc2ccccc2)C1)c1ccc2c(c1)OCCO2", "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "CN1CC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "O=C(NCc1ccc2c(c1)OCCO2)N1CC[C@H](c2ccccc2)C1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "O=C(N[C@@H]1CC[NH+](Cc2ccccc2)C1)c1ccc2c(c1)CCCC2", "O=C(NC[C@H]1CCN(c2ccccc2)C1)c1ccc2c(c1)OCCO2", "O=C(c1ccccc1F)N1CC[NH+](Cc2cccc(F)c2)CC1", "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCCCC2)CC1", "c1csc(CNCc2ccc(-n3cccn3)cc2)c1", "O=C(NC[C@@H]1CCN(c2ccccc2)C1)c1ccc2c(c1)OCCO2", "Nc1ccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "O=C(NC1CN(c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "c1ccc(CNc2ccc(N3CCSc4ccccc43)cc2)cc1", "c1ccc(Oc2ccc(CN3CCOc4ccccc43)cc2)cc1", "c1ccc(Oc2ccc(CN3CCCc4ccccc43)cc2)cc1", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "Nc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "c1ccc(-c2nc(C[NH+]3CCN(c4ccccc4)CC3)co2)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "C[C@H]1CN(C(=O)N[C@@H]2CCCC[C@H]2O)CC[NH+]1C1CCCCC1"], "t_gen": 7.449, "t_surrogate": 0.0, "t_oracle": 2.927, "t_ddpp": 0.0, "t_ensemble": 9.35, "n_attempted": 750, "n_valid": 25, "cumulative_diffusion_passes": 750, "cumulative_ddpp_steps": 0, "wall_sec": 241.179, "elapsed_sec": 19.761} +{"epoch": 11, "f_star": -0.6911073327064514, "n_oracle_calls": 290, "epoch_fa_scores": [-1.346789002418518, -0.8517587780952454, -1.203375220298767, -1.0926848649978638, -1.1715141534805298, -1.4167925119400024, -1.0758687257766724, -1.4573665857315063, -1.4231314659118652, -1.5205154418945312, -1.4130622148513794, -1.3114800453186035, -1.369785189628601, -1.4067143201828003, -1.5568345785140991, -1.5095372200012207, -1.199384331703186, -1.5364681482315063, -1.6074403524398804, -1.232445478439331, -1.311271071434021, -1.1046003103256226, -1.1964293718338013], "epoch_fa_smiles": ["O=C(Nc1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)CCO2", "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "O=C(c1ccc(Br)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "CC(C)N=C(O)CNC(=O)c1ccc(N2CCOCC2)cc1", "O=C(NCCc1ccc(Br)cc1)c1ccc2c(c1)CCN2", "CC(C)N=C(O)CNc1ccc(C(=O)N2CCOCC2)cc1", "O=C(Nc1ccc(F)cc1)N1CC[NH+](Cc2ccccc2)CC1", "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "O=C(Nc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1", "Cc1ccc(CNC(=O)N2CCN(c3ccccc3)CC2)cc1", "Cc1ccc(NC(=O)C(=O)Nc2ccc(Br)cc2)cc1", "Cc1ccc(NC(=O)C(=O)Nc2ccc(C)cc2)cc1", "Cc1ccc(NC(=O)C(=O)Nc2ccc(F)cc2)cc1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(I)cc1", "O=C(Nc1ccc(O)cc1)C(=O)Nc1ccc(F)cc1", "Cc1ccc(NC(=O)C(=O)Nc2ccc(O)cc2)cc1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1", "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1", "Cc1cc(O)ccc1NC(=O)c1ccc(N2CCOCC2)nc1", "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1"], "t_gen": 7.038, "t_surrogate": 0.0, "t_oracle": 4.069, "t_ddpp": 0.0, "t_ensemble": 8.455, "n_attempted": 775, "n_valid": 23, "cumulative_diffusion_passes": 775, "cumulative_ddpp_steps": 0, "wall_sec": 260.773, "elapsed_sec": 19.593} +{"epoch": 12, "f_star": -0.6911073327064514, "n_oracle_calls": 315, "epoch_fa_scores": [-0.8865203261375427, -1.3835264444351196, -1.3642959594726562, -1.020390510559082, -1.1247119903564453, -0.9701823592185974, -1.3648064136505127, -1.1462053060531616, -1.2423667907714844, -1.106020212173462, -1.4470211267471313, -1.368869662284851, -1.206605315208435, -1.1685030460357666, -1.4898649454116821, -0.9621757864952087, -1.1223351955413818, -0.9539434313774109, -0.9969501495361328, -1.2342185974121094, -1.3928101062774658, -0.9753590822219849, -1.4065841436386108, -1.2562135457992554, -1.2581462860107422], "epoch_fa_smiles": ["O=C([O-])c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1", "C[NH+]1CCN(c2ccc(C(=O)NCc3ccccc3)cc2)CC1", "CN1CCN(c2ccc(C(=O)NCc3ccccc3)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1ccccc1C(=O)N1CCC[C@H](CN2CC[NH+](C)CC2)C1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "Cc1ccc(NC(=O)C2(c3ccc(Br)cc3)CCC2)cc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "Cc1cccc(OCC(=O)N2CCN(c3ccccc3)CC2)c1", "O=C(COc1cccc(F)c1)N1CCN(c2ccccc2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "Clc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1", "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Br)s2)CC1", "C[NH+]1CCC[C@@H](C(=O)Nc2ccccc2N2CCCC2=O)C1", "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "C[NH+]1CC[C@H](C(=O)Nc2ccnn2-c2ccc(Br)cc2)C1", "Cc1ccc(NCc2ccc(F)cc2)c(-c2ccccc2)c1", "Cc1cccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)c1", "CC1CC[NH+](C2CCN(C(=O)N[C@@H]3CCCC[C@H]3C)CC2)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1", "CC(=O)N1CCC[C@@H](NC(=O)Cc2ccc(Br)cc2)C1", "O=C(Cc1nc2ccccc2o1)NCc1ccc(Cl)cc1"], "t_gen": 8.598, "t_surrogate": 0.0, "t_oracle": 3.427, "t_ddpp": 0.0, "t_ensemble": 8.211, "n_attempted": 800, "n_valid": 25, "cumulative_diffusion_passes": 800, "cumulative_ddpp_steps": 0, "wall_sec": 281.043, "elapsed_sec": 20.27} +{"epoch": 13, "f_star": -0.6911073327064514, "n_oracle_calls": 340, "epoch_fa_scores": [-1.0924190282821655, -0.9395238757133484, -1.1491925716400146, -1.264809012413025, -1.293573021888733, -1.383963942527771, -1.1069486141204834, -0.9985663294792175, -0.8236364126205444, -1.0576735734939575, -1.1014735698699951, -1.4758609533309937, -1.2390456199645996, -1.2541626691818237, -1.0000520944595337, -0.965394914150238, -1.36669921875, -1.3823606967926025, -0.9637269377708435, -1.1593939065933228, -0.9793135523796082, -0.8485330939292908, -1.4137210845947266, -0.8551267385482788, -1.281536340713501], "epoch_fa_smiles": ["O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "O=C(Nc1ccc(F)cc1)N1CCC(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(O)cc1)N1CCN(c2ccc(F)cc2)CC1", "C[C@H]1CN(C(=O)c2ccc(Nc3ccccc3)cc2)[C@@H](C)CO1", "C[C@@H]1CO[C@@H](C)CN1C(=O)Nc1ccc(-c2ccccc2)cc1", "CC(C)[C@@H]1C[NH+](CCC(=O)Nc2ccc(Br)cc2)CCO1", "Cc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "Nc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "O=C(Nc1ccccc1Cl)C1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "CCNc1ccc(NC(=O)c2ccc(Br)s2)cc1", "Cc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1F", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Cl)cc2)CC1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "O=S(=O)(Cc1ccccc1Br)NCc1ccc(Br)cc1", "O=C(COc1ccc2c(c1)OCO2)Nc1ccc(Br)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2[nH]1", "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cc1", "Cc1nc2ccc(CNC(=O)c3ccc(O)cc3)cc2s1", "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "O=C1CCC[C@@H](C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "O=C(Nc1ccc(C2CCCCC2)cc1)c1cc(F)ccc1Cl", "Cc1cccc([C@@H]2CCCC[C@H]2CNC(=O)C(N)=O)c1"], "t_gen": 7.303, "t_surrogate": 0.0, "t_oracle": 3.294, "t_ddpp": 0.0, "t_ensemble": 9.555, "n_attempted": 825, "n_valid": 25, "cumulative_diffusion_passes": 825, "cumulative_ddpp_steps": 0, "wall_sec": 301.232, "elapsed_sec": 20.188} +{"epoch": 14, "f_star": -0.6911073327064514, "n_oracle_calls": 365, "epoch_fa_scores": [-0.8687295317649841, -1.0875996351242065, -0.9494987726211548, -1.3131890296936035, -1.1595768928527832, -1.2300772666931152, -1.4461719989776611, -1.2916572093963623, -1.633655071258545, -1.2575610876083374, -1.6651136875152588, -1.227973222732544, -1.0420002937316895, -1.0206332206726074, -0.9599432945251465, -0.7712817788124084, -0.7449355125427246, -1.1381254196166992, -1.549239158630371, -0.9609684944152832, -1.5689826011657715, -1.3874512910842896, -1.630037784576416, -1.122429370880127, -1.0622656345367432], "epoch_fa_smiles": ["O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2Br)CC1", "Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1", "O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)cc1", "Nc1ccc(NC2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Fc1ccc(NC2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(NC2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Nc1ccc2cc(C(=O)NCC3(O)CCOCC3)[nH]c2c1", "CC1(C(=O)NCc2cc3ccc(Br)cc3o2)CCOCC1", "O=C(NCCCO)c1ccc(Oc2ccccc2)cc1", "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "CCCCNC(=O)c1ccc(Oc2ccccc2)cc1", "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "Cc1ccc(C(=O)NC2CCN(c3ccc(C)cn3)CC2)cc1", "Cc1cc(F)ccc1NC(=O)C1(c2ccc(F)cc2)CCCCC1", "Nc1ccc(NC(=O)C2(c3ccc(F)cc3)CCCCC2)c(F)c1", "O=C(Nc1ccc(Cl)cc1F)C1(c2ccc(F)cc2)CCCCC1", "O=C(Nc1ccc(F)cc1Cl)C1(c2ccc(F)cc2)CCCCC1", "Cc1cc(O)ccc1NC(=O)C1(c2ccc(F)cc2)CCCCC1", "CC(=O)c1ccc(NC(=O)Cc2ccc(C)cc2)cc1", "O=C(c1ccc(F)cc1)N1CCC(Nc2ccc(Cl)cc2)CC1", "CC1(C)C[C@@H](CN2CC[NH+](Cc3ccccc3)CC2)CCO1", "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1ccc(Oc2ccccc2)cc1", "CCOc1ccc(C(=O)Nc2ncc(C)o2)cc1", "O=C(Nc1ccc(C2CC2)cc1)c1ccc2c(c1)CCC2", "Cc1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)no1"], "t_gen": 7.739, "t_surrogate": 0.0, "t_oracle": 3.26, "t_ddpp": 0.0, "t_ensemble": 9.852, "n_attempted": 850, "n_valid": 25, "cumulative_diffusion_passes": 850, "cumulative_ddpp_steps": 0, "wall_sec": 322.116, "elapsed_sec": 20.884} +{"epoch": 15, "f_star": -0.6911073327064514, "n_oracle_calls": 390, "epoch_fa_scores": [-1.0729635953903198, -1.3572578430175781, -1.5159950256347656, -1.5465892553329468, -1.4074259996414185, -1.139403223991394, -0.9819249510765076, -1.1944407224655151, -0.915719211101532, -1.040923833847046, -1.0328764915466309, -1.1264278888702393, -1.3974781036376953, -1.1010851860046387, -1.001908540725708, -1.1885480880737305, -0.9545427560806274, -0.9845991730690002, -0.8982011079788208, -1.0715464353561401, -1.0713188648223877, -1.0482125282287598, -1.2514108419418335, -1.5549066066741943, -1.0277693271636963], "epoch_fa_smiles": ["Nc1ccccc1C(=O)N[C@@H]1CCC[C@@H](c2ccc(F)cc2)C1", "O=C(Cc1ccc(-c2nn[n-]n2)cc1)NCc1ccccc1", "O=C(Cc1ccccc1)NCc1ccc(-c2nn[n-]n2)cc1", "O=C(Cn1cccn1)Nc1ccc(Cc2ccccc2)cc1", "O=C(Nc1ccccc1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "Cn1ccc(C(=O)N[C@H]2CC[C@@H](c3ccc(Cl)cc3)C2)n1", "CN1CC[C@@H](NC(=O)c2cccc(-c3ccccc3)c2)C1=O", "O=C(NCc1cc2ccc(Br)cc2o1)c1ccc(F)nc1", "Clc1ccc(-c2ccc(NCc3ccc(I)cc3)cc2)cc1", "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCOCC2)cc1", "COc1ccccc1N1CCN(C(=O)c2ccc(C)cc2)CC1", "CC1(C)CCN(C(=O)c2cccc(NCC(N)=O)c2)C1", "O=C(Nc1ccc(F)cc1)[C@H]1CC[C@H]1c1cccc(Cl)c1", "O=C(Nc1ccc(F)cc1)[C@H]1CC[C@@H]1c1cccc(Cl)c1", "Cc1ccc(NC(=O)[C@H]2CC[C@@H]2c2cccc(Cl)c2)cc1", "CC[NH+]1CCN(C(=O)[C@H]2CCCN(c3ccc(Cl)cc3)C2)CC1", "CC[NH+]1CCC[C@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "CC[NH+]1CCC[C@@H](C(=O)N2CCN(c3ccc(Br)cc3)CC2)C1", "CC[NH+]1CCC[C@H](C(=O)N2CCN(c3ccc(C)cc3)CC2)C1", "CC[NH+]1CCC[C@@H](C(=O)N2CCN(c3ccc(C)cc3)CC2)C1", "Cc1ccc(C(=O)N[C@@H]2CC[C@@H]2c2cccc(Cl)c2)cc1", "O=C(N[C@H]1CC[C@@H]1c1ccc(F)cc1)c1cccc([O-])c1", "O=C(Nc1ccccc1)C(=O)Nc1ccc(O)c(O)c1", "Nc1ccc(C(=O)NC2CC(c3cccc(F)c3)C2)cn1"], "t_gen": 7.312, "t_surrogate": 0.0, "t_oracle": 4.465, "t_ddpp": 0.0, "t_ensemble": 8.35, "n_attempted": 875, "n_valid": 25, "cumulative_diffusion_passes": 875, "cumulative_ddpp_steps": 0, "wall_sec": 342.279, "elapsed_sec": 20.162} +{"epoch": 16, "f_star": -0.5541346669197083, "n_oracle_calls": 413, "epoch_fa_scores": [-0.8186359405517578, -0.9358940720558167, -1.135202169418335, -0.5541346669197083, -1.0607143640518188, -1.1893941164016724, -1.079891324043274, -1.0858672857284546, -1.043211579322815, -0.5635882616043091, -1.058591604232788, -1.0690631866455078, -1.1565980911254883, -1.3527003526687622, -1.4398813247680664, -0.9882177710533142, -0.9979530572891235, -1.2289986610412598, -1.0623141527175903, -0.9956973791122437, -1.1334078311920166, -1.1737701892852783, -1.1830183267593384], "epoch_fa_smiles": ["Cn1ncc2c1C[C@H](NC(=O)Nc1ccc(C(C)(C)C)cc1)CC2", "O=C(c1ccc(N2CCCC2=O)cc1)N1CCN(c2ccccc2)CC1", "Cc1ccc([C@@H]2CCCC[C@H]2NC(=O)c2ccn(C)n2)o1", "Cc1nc2c(s1)C[C@H](NC(=O)Nc1ccc(C(C)(C)C)cc1)CC2", "Cc1ccccc1C(=O)NC1CCN(C(=O)C(C)(C)C)CC1", "O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccco1", "O=C(Nc1ccccc1[O-])N1CCOC[C@H]1c1ccc(Cl)cc1", "O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccco1", "Cc1ccc([C@@H]2CCCC[C@H]2NC(=O)c2ccn(C)n2)s1", "Cc1nc2c(s1)C[C@@H](NC(=O)Nc1ccc(C(C)(C)C)cc1)CC2", "Cc1cc(C(=O)Nc2ccc(NC(=O)C(C)C(C)C)cc2)no1", "Cc1cc(C(=O)Nc2ccc(NC(=O)[C@H](C)C(C)C)cc2)no1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Oc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Nc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "O=C(NCc1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1", "CC(C)[C@H](C)C(=O)Nc1ccc(NC(=O)c2ccn(C)n2)cc1", "Cc1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(Cl)c1", "Cc1cc(C(=O)Nc2ccc(NC(=O)[C@@H](C)C(C)C)cc2)no1", "Cc1cc(Cl)ccc1C(=O)NCc1ccc(-c2ccccc2)cc1", "Cc1cc(F)ccc1NC(=O)c1ccc(Oc2ccccc2)cc1", "Cc1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)c(F)c1", "Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)c(F)c1"], "t_gen": 9.401, "t_surrogate": 0.0, "t_oracle": 3.491, "t_ddpp": 0.0, "t_ensemble": 9.957, "n_attempted": 900, "n_valid": 23, "cumulative_diffusion_passes": 900, "cumulative_ddpp_steps": 0, "wall_sec": 365.161, "elapsed_sec": 22.882} +{"epoch": 17, "f_star": -0.5541346669197083, "n_oracle_calls": 438, "epoch_fa_scores": [-0.9199609160423279, -0.8423740863800049, -1.1931861639022827, -1.294496774673462, -1.0832992792129517, -1.0533188581466675, -1.2626700401306152, -0.9328155517578125, -0.9902628660202026, -1.0831629037857056, -1.1963489055633545, -0.9114648699760437, -1.2200825214385986, -0.9819895029067993, -1.4575841426849365, -1.0181951522827148, -1.0209144353866577, -1.2281965017318726, -1.0331586599349976, -1.259373664855957, -1.1034170389175415, -1.2107809782028198, -1.129024863243103, -1.0945104360580444, -1.4357434511184692], "epoch_fa_smiles": ["Cn1c(C(=O)NCCCc2ccc(Br)cc2)cc2ccccc21", "O=C(N[C@@H]1CCCC[C@H]1c1cccc(F)c1)c1ccccc1Cl", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "C[C@H]1Cc2cc(CNC(=O)c3ccc(O)cc3)ccc2O1", "O=C(c1ccc(F)cc1F)N1CCC[C@H](Oc2ccccc2)C1", "O=C(N[C@H]1CCCC[C@H]1c1cccc(Cl)c1)c1ccccc1O", "Cc1ccc(C(=O)N2CCC[C@H](Oc3ccccc3)C2)c(O)c1", "O=C(c1ccc(F)cc1Cl)N1CCC[C@@H](Cc2ccccc2)C1", "Cc1cccc([C@@H]2CCCCN2C(=O)Nc2ccccc2F)c1", "Nc1cc(Br)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)no1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(O)c1", "Cc1ccccc1C(=O)N[C@@H]1CCCC[C@H]1c1cccc(F)c1", "Cc1ccc(C(=O)NCC(=O)N2CCC(C)(C)C2)cc1", "O=C(c1ccc(F)cc1F)N1CCC[C@H](Cc2ccccc2)C1", "O=C(c1ccc(O)cc1I)N1CC[NH+](Cc2ccccc2)CC1", "O=C(c1ccc(F)cc1O)N1CCC[C@H](Cc2ccccc2)C1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)cn1", "O=C(c1cc(F)ccc1O)N1CC[NH+](Cc2ccccc2)CC1", "Nc1ccc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "Cc1ccccc1NC(=O)N1CCCC[C@H]1c1cccc(F)c1", "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "Cc1ccc(CCC(=O)Nc2ccc(-c3ccccc3)cc2)cc1"], "t_gen": 7.535, "t_surrogate": 0.0, "t_oracle": 3.219, "t_ddpp": 0.0, "t_ensemble": 9.682, "n_attempted": 925, "n_valid": 25, "cumulative_diffusion_passes": 925, "cumulative_ddpp_steps": 0, "wall_sec": 385.635, "elapsed_sec": 20.473} +{"epoch": 18, "f_star": -0.5541346669197083, "n_oracle_calls": 463, "epoch_fa_scores": [-1.2798296213150024, -0.841651976108551, -1.2919360399246216, -1.1550705432891846, -1.0797728300094604, -1.0349738597869873, -1.424250602722168, -1.2000482082366943, -0.9172441959381104, -1.4326128959655762, -1.2158643007278442, -1.567808985710144, -1.2380470037460327, -0.9119921326637268, -1.0799390077590942, -0.8950921893119812, -1.1251715421676636, -1.0953172445297241, -1.0413702726364136, -1.2404500246047974, -1.6154775619506836, -1.5746419429779053, -0.977505624294281, -2.0478343963623047, -1.6663904190063477], "epoch_fa_smiles": ["N#Cc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1", "Fc1ccc(-c2noc(COc3ccc(Cl)cc3F)n2)cc1", "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cc2)CC1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCC2)CC1", "O=C(c1ccccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)cc1F", "O=C(NCc1ccc2c(c1)OCCO2)c1cccc(O)c1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "Cc1nc(C[NH+]2CCN(C(=O)CC3CCCC3)CC2)co1", "Cc1ccc(C(=O)N2CC[C@H](Cc3ccc(Cl)cc3)C2)o1", "COc1ccc(CC(=O)NCc2ccccc2[NH3+])cc1", "O=C(NC1(c2ccc(F)cc2)COC1)c1ccc(Br)cc1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Br)CC1", "O=C(Nc1ccccc1O)C1CCN(c2ccc(F)cc2)CC1", "O=C1c2cc(Br)ccc2CN1Cc1ccc(Cl)cc1", "CN1CCN(C(=O)c2ccc(C(=O)N3CCCC3)cc2)CC1", "CCc1ccc(CCCNC(=O)c2nc(C(C)C)cs2)cc1", "CCCCN1CCN(C(=O)c2ccccc2-c2ccc(C)cc2)CC1", "COc1ccc([C@@H]2CCC[C@@H](C(=O)NC3CCCCC3)C2)cc1", "COc1ccccc1NC(=O)c1ccc(O)cc1", "O=C1NC1(c1ccccc1)c1ccc(OCF)cc1", "O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(O)cc1F", "O=CNc1ccccc1", "O=C(NCC1CCCCC1)Nc1ccc(O)cc1"], "t_gen": 7.167, "t_surrogate": 0.0, "t_oracle": 3.679, "t_ddpp": 0.0, "t_ensemble": 9.837, "n_attempted": 950, "n_valid": 25, "cumulative_diffusion_passes": 950, "cumulative_ddpp_steps": 0, "wall_sec": 406.352, "elapsed_sec": 20.717} +{"epoch": 19, "f_star": -0.0836498886346817, "n_oracle_calls": 488, "epoch_fa_scores": [-0.9636017084121704, -1.525810956954956, -1.02512788772583, -1.1087337732315063, -1.2791821956634521, -1.13283109664917, -1.2485935688018799, -1.4346673488616943, -1.186544418334961, -1.0437254905700684, -1.389112949371338, -1.029389500617981, -0.9040593504905701, -1.0362908840179443, -0.9338225722312927, -1.001185417175293, -1.0786672830581665, -1.1280934810638428, -1.042992115020752, -1.0948765277862549, -1.1062637567520142, -5.0, -1.5612614154815674, -1.615422010421753, -0.0836498886346817], "epoch_fa_smiles": ["O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1", "CCc1ccc(NC(=O)N2CCC(S(C)(=O)=O)CC2)cc1", "Cc1ccccc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "O=C(c1ccccc1F)N1CCC(Cc2ccc(O)cc2)CC1", "C[C@@H]1CCCN(C(=O)CNC(=O)[C@@H]2CCC[C@H](C)C2)C1", "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "O=C(c1ccc(O)cc1O)N1CCN(Cc2ccccc2)CC1", "CCOc1ccc(NC(=O)c2cc(Br)[nH]n2)cc1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1cc(F)ccc1Cl", "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cn1cc(C(=O)NC[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "O=C(Nc1ccc(Cl)cc1F)N1CCC[C@@H](c2ccccc2)C1", "Cn1cc(C(=O)NC[C@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Cn1cc(C(=O)NC[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "Cn1cc(C(=O)NC[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "Cn1cc(CNC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Cc1ccc([C@@H]2CCCN2C(=O)NCc2cnn(C)c2)cc1", "O=C(c1ccc(Br)cc1)N1CCN(Cc2ccccc2O)CC1", "CCCCN1CCN(C(=O)c2ccc(C)cc2Cl)CC1", "COc1ccc(N2CCN(c3ccc(C(N)=O)cc3)CC2)cc1", "O=C(c1ccc2cc1OCO2)N1CCN(Cc2ccccc2)CC1", "O=C(c1ccccc1)N1CC[NH+](Cc2ccccc2)CC1", "CCc1cc(Cc2ccc(OCCCO)cc2)n[nH]1", "O=C1Nc2ccc(cc2)C(=O)N2CCN(CC2)c2ccccc21"], "t_gen": 7.285, "t_surrogate": 0.0, "t_oracle": 16.163, "t_ddpp": 0.0, "t_ensemble": 9.256, "n_attempted": 975, "n_valid": 25, "cumulative_diffusion_passes": 975, "cumulative_ddpp_steps": 0, "wall_sec": 439.092, "elapsed_sec": 32.74} +{"epoch": 20, "f_star": -0.0836498886346817, "n_oracle_calls": 513, "epoch_fa_scores": [-1.144183874130249, -1.4154798984527588, -1.4385637044906616, -1.1984024047851562, -1.397528052330017, -0.9742549061775208, -1.0843002796173096, -1.167195439338684, -1.1169072389602661, -1.1701300144195557, -1.0844008922576904, -1.1419484615325928, -1.0366345643997192, -1.4548466205596924, -1.5540624856948853, -1.036734700202942, -1.516487956047058, -1.6182866096496582, -0.9882755875587463, -1.105324387550354, -0.9629150032997131, -1.3592114448547363, -1.5755101442337036, -1.2769538164138794, -1.5368456840515137], "epoch_fa_smiles": ["CC1CCC(C(=O)Nc2ccc(N3CCCC3=O)cc2)CC1", "O=C1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCN1", "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "Nc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "O=C(c1ccc(O)cc1)N1CCN(C(=O)c2cccs2)CC1", "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2F)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "O=C(c1ccc(F)cc1O)N1CCCC[C@@H]1Cc1ccccc1", "Cc1cc(O)ccc1C(=O)N1CCCC[C@@H]1Cc1ccccc1", "O=C(c1ccc(F)cc1F)N1CCCC[C@@H]1Cc1ccccc1", "Cc1cccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)c1", "COc1ccc(S(=O)(=O)NC[C@H]2CCC[NH+](C)C2)cc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "O=C(NCCc1ccc(Br)s1)NC1CCOCC1", "O=C(NCCCO)c1ccc(OC2CCCCC2)cc1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "Nc1ccc(NC(=O)[C@@H]2CCC[C@@H](c3ccccc3)C2)c(F)c1", "CCOc1ccccc1NCc1ccc(Cl)cc1C", "COc1ccc(CNC(=O)c2ccc(C)s2)cc1", "CCc1nc(C(=O)NCc2ccc(Br)cc2)cs1", "CC(C)(C)CC(=O)NCc1ccc(N2CCCCC2)cc1"], "t_gen": 7.159, "t_surrogate": 0.0, "t_oracle": 2.958, "t_ddpp": 0.0, "t_ensemble": 11.311, "n_attempted": 1000, "n_valid": 25, "cumulative_diffusion_passes": 1000, "cumulative_ddpp_steps": 0, "wall_sec": 460.555, "elapsed_sec": 21.462} +{"epoch": 21, "f_star": -0.0836498886346817, "n_oracle_calls": 538, "epoch_fa_scores": [-1.0514646768569946, -1.3088927268981934, -1.282767653465271, -1.3398170471191406, -0.9167295098304749, -1.2843097448349, -0.8560777306556702, -0.9366924166679382, -0.9210023283958435, -1.5512936115264893, -1.5389435291290283, -1.4364763498306274, -1.6232596635818481, -1.0594264268875122, -1.2282071113586426, -1.2109019756317139, -1.7056400775909424, -1.1553452014923096, -1.0502443313598633, -1.0355820655822754, -1.0520483255386353, -1.0224134922027588, -0.9837469458580017, -1.2504093647003174, -1.2107235193252563], "epoch_fa_smiles": ["O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "C[C@@H]1CCC[C@H]([NH2+]Cc2ccc(N3CC[NH+](C)CC3)cc2)C1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1cc(Cl)ccc1C(=O)N1CCC(C[NH+]2CCCCC2)CC1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](CC2CCOCC2)CC1", "Nc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(COc1ccc(F)cc1)NCc1ccc(F)cc1", "Cc1ccc(CNC(=O)COc2ccc(Cl)cc2)cc1", "O=C(COc1ccc(Br)cc1)NCc1ccc(Cl)cc1", "Cc1ccc(CNC(=O)COc2ccc(F)cc2)cc1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "Cc1ccc(F)c(NC(=O)CCOc2ccc(Br)cc2)c1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(O)c1", "O=C(CSCC1CCCCC1)Nc1ccccc1", "O=C(c1ccc(F)cc1O)N1CC[NH+](Cc2ccccc2)CC1", "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2Cl)CC1", "O=C(c1ccccc1)N1CC[NH+](Cc2ccc(F)cc2F)CC1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "O=C(c1ccccc1F)N1CCC[C@H](Cc2ccc(Cl)cc2)C1", "C[C@@H](Oc1cccc(Br)c1)C(=O)Nc1ccc(F)cc1F", "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(F)cc1", "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1"], "t_gen": 6.309, "t_surrogate": 0.0, "t_oracle": 3.279, "t_ddpp": 0.0, "t_ensemble": 11.008, "n_attempted": 1025, "n_valid": 25, "cumulative_diffusion_passes": 1025, "cumulative_ddpp_steps": 0, "wall_sec": 481.185, "elapsed_sec": 20.63} +{"epoch": 22, "f_star": -0.0836498886346817, "n_oracle_calls": 563, "epoch_fa_scores": [-1.4965282678604126, -1.1236287355422974, -0.9472332000732422, -1.0096149444580078, -1.3133970499038696, -1.1292954683303833, -1.0549182891845703, -1.254837989807129, -1.245824933052063, -1.1437315940856934, -0.9823602437973022, -0.9351246356964111, -0.8485395908355713, -1.4399840831756592, -1.0872395038604736, -1.5516586303710938, -1.4578958749771118, -1.233954906463623, -1.056516408920288, -1.0227493047714233, -0.870887815952301, -1.3223732709884644, -0.8643673062324524, -1.1586791276931763, -1.1254807710647583], "epoch_fa_smiles": ["O=S1(=O)CC[C@@H](SCc2nc(-c3ccccc3)no2)C1", "Fc1cc(CNc2ccc(-c3ccccc3)cc2)ccc1Cl", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "Nc1cc(NCc2ccc(-c3ccccc3)cc2)ccc1O", "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "Clc1ccc(CNc2ccc(-c3ccccc3)cc2)cc1Cl", "Cc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1F", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "Nc1cc(NCc2ccc(-c3ccccc3)cc2)ccc1Cl", "O=C(c1cccc(Br)c1)N1CCC(Nc2ccccc2F)CC1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "Cc1ccc(CNC(=O)C(=O)N2CCC[C@@H](C)C2)cc1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "Nc1ccc(CNC(=O)N2CCC3(CCOCC3)C2)cc1", "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2O)CC1", "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "Cn1cc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)cn1", "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Cl", "Fc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1F", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "CC1([NH+]2CCCCC2)CCN(C(=O)Nc2ccccc2F)CC1", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Br)cc1"], "t_gen": 5.795, "t_surrogate": 0.0, "t_oracle": 2.923, "t_ddpp": 0.0, "t_ensemble": 10.87, "n_attempted": 1050, "n_valid": 25, "cumulative_diffusion_passes": 1050, "cumulative_ddpp_steps": 0, "wall_sec": 500.812, "elapsed_sec": 19.626} +{"epoch": 23, "f_star": -0.0836498886346817, "n_oracle_calls": 588, "epoch_fa_scores": [-0.8640748858451843, -1.1899734735488892, -1.4369755983352661, -1.4463130235671997, -1.477729320526123, -1.2892992496490479, -1.0693141222000122, -1.0646188259124756, -0.9652072787284851, -0.9880460500717163, -1.3247408866882324, -0.871990442276001, -1.2108458280563354, -1.1259667873382568, -1.132988452911377, -1.3756576776504517, -1.2780389785766602, -1.1315832138061523, -1.4067070484161377, -1.0874621868133545, -1.1303694248199463, -1.1096512079238892, -1.4969921112060547, -1.1474478244781494, -1.0605583190917969], "epoch_fa_smiles": ["Cc1nnc(N(C)Cc2ccccc2)n1-c1ccc(Cl)cc1", "O=C(Cc1ccc(I)cc1)NCc1nc2ccccc2o1", "O=C(Cc1ccc(F)cc1)NCc1cc2ccccc2o1", "O=C(Nc1ccc(O)cc1)C(=O)Nc1ccc(Br)cc1", "Oc1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)cc1O", "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1F", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "Cc1ccc(NC(=O)c2ccc(N3CCOC3=O)cc2)cc1", "O=C(N[C@@H]1CCCN(c2ccccc2F)C1)c1ccc(Cl)cc1", "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "CCN1C[C@H](C(=O)Nc2ccc3c(c2)CCC3)CC1=O", "CCN1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CC1=O", "Nc1ccc(CC(=O)NCc2cc3ccccc3[nH]2)cc1", "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(I)cc1", "CCN1CC(C(=O)Nc2ccc3c(c2)CCC3)CC1=O", "Cc1ccc(NC(=O)C(=O)Nc2ccc(Br)cc2)cc1", "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "CCOc1ccc(NC(=O)c2ccc(Cl)s2)cc1", "C[C@@H]1CCC[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "NC(=O)c1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1"], "t_gen": 6.535, "t_surrogate": 0.0, "t_oracle": 2.804, "t_ddpp": 0.0, "t_ensemble": 11.194, "n_attempted": 1075, "n_valid": 25, "cumulative_diffusion_passes": 1075, "cumulative_ddpp_steps": 0, "wall_sec": 521.38, "elapsed_sec": 20.568} +{"epoch": 24, "f_star": -0.0836498886346817, "n_oracle_calls": 613, "epoch_fa_scores": [-1.0898879766464233, -0.9973624348640442, -0.8541955947875977, -1.0602970123291016, -1.1167103052139282, -1.0351788997650146, -1.1507682800292969, -1.0387266874313354, -1.232348084449768, -1.1382957696914673, -1.2324559688568115, -1.2004157304763794, -1.3830169439315796, -1.5173888206481934, -0.8905112147331238, -1.5281347036361694, -1.0295995473861694, -1.5316522121429443, -1.027915120124817, -1.0840563774108887, -1.3066232204437256, -1.1845752000808716, -1.1589421033859253, -1.3072021007537842, -1.106015682220459], "epoch_fa_smiles": ["CN1CC[C@@H](NC(=O)c2ccc(N3CCCCC3)cc2)C1=O", "Cc1ccccc1C(=O)N[C@@H]1CCCN(c2ccc(F)cc2)C1", "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1Cl", "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(F)cc2)C1", "O=C(Nc1ccccc1O)N1CCC[C@H](c2ccc(Cl)cc2)C1", "Cc1ccccc1C1CCN(C(=O)Nc2ccc(F)cc2)CC1", "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1F", "C[C@H]1CCCN(C(=O)C(=O)NCc2cccc(Br)c2)C1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "O=C(CCc1ccccc1)N1CCC(Cc2ccccc2)CC1", "O=C(Nc1ccccc1Cl)N1CCC[C@@H](c2ccc(F)cc2)C1", "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "Cc1ccccc1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "O=C(CCc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1", "Cc1ccccc1NC(=O)N1CCC[C@H](c2ccc(F)cc2)C1", "Nc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(F)cc2)C1", "O=C(c1ccccc1O)N1CCC(Oc2ccc(F)cc2)CC1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "Nc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "C[C@H](NC(=O)c1ccccc1N1CCOCC1)c1ccccc1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1"], "t_gen": 7.056, "t_surrogate": 0.0, "t_oracle": 4.256, "t_ddpp": 0.0, "t_ensemble": 10.558, "n_attempted": 1100, "n_valid": 25, "cumulative_diffusion_passes": 1100, "cumulative_ddpp_steps": 0, "wall_sec": 543.284, "elapsed_sec": 21.904} +{"epoch": 25, "f_star": -0.0836498886346817, "n_oracle_calls": 638, "epoch_fa_scores": [-1.2416995763778687, -1.0783727169036865, -1.3793331384658813, -0.902955949306488, -1.0776447057724, -1.0380783081054688, -0.8517656922340393, -1.1445322036743164, -1.3892947435379028, -1.1969455480575562, -1.0627766847610474, -0.9874417781829834, -1.5317833423614502, -1.1385140419006348, -0.8587204813957214, -1.0191938877105713, -1.0368560552597046, -1.0905414819717407, -1.0322699546813965, -1.193104863166809, -1.5000040531158447, -5.0, -1.2069978713989258, -1.528344750404358, -1.007716178894043], "epoch_fa_smiles": ["O=C(C1CCCCCC1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "Fc1ccc(C[NH2+]C2CCN(c3ccc(Br)cc3)CC2)cc1", "Cc1ccc(CCC(=O)Nc2ccnn2-c2ccccc2)cc1", "CC[NH+]1CCC(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1", "O=C(c1ccccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "C[NH+]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "CC(=O)N1CCC(NC(=O)Cc2ccc(I)cc2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(O)cc3)cc2[nH]1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "CCO[C@H]1CCN(C(=O)Nc2ccc(Br)nc2)C1", "Cc1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)no1", "Cc1cc(Br)ccc1NC(=O)N1CC[NH+](C(C)(C)C)CC1", "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "[CH]c1ccccc1NC(=O)C1CCN(c2ccc(F)cc2)CC1", "N#Cc1ccccc1CN1CCN(c2ccc(C(=O)O)cc2)CC1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(O)cc2)CC1", "O=C(O)c1ccccc1N[C@H]1CCN(c2ccccc2)C1=O", "COc1ccc(CCC(=O)Nc2ccc(O)c(C)c2)cc1", "C[C@@H]1CC[C@H]2C(=O)NCCC[C@H]3C=C1C=CC=C2NCCC3", "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "O=C(Cc1cccnc1)Nc1ccc(N2CCCC2=O)cc1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccccc1Br"], "t_gen": 6.975, "t_surrogate": 0.0, "t_oracle": 30.933, "t_ddpp": 0.0, "t_ensemble": 11.702, "n_attempted": 1125, "n_valid": 25, "cumulative_diffusion_passes": 1125, "cumulative_ddpp_steps": 0, "wall_sec": 592.929, "elapsed_sec": 49.644} +{"epoch": 26, "f_star": -0.0836498886346817, "n_oracle_calls": 663, "epoch_fa_scores": [-0.9397656321525574, -0.9205902814865112, -0.9966710209846497, -1.1819831132888794, -0.9168335199356079, -0.8790046572685242, -1.0458595752716064, -1.0330820083618164, -1.1667088270187378, -0.9750694036483765, -1.327803134918213, -1.075980544090271, -1.1341760158538818, -1.2060867547988892, -1.1035938262939453, -1.1725956201553345, -1.1075142621994019, -1.334780216217041, -1.2500814199447632, -1.2731308937072754, -1.456468105316162, -1.6256670951843262, -1.1636834144592285, -1.482273817062378, -1.2461556196212769], "epoch_fa_smiles": ["O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "C[NH+]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "C[NH+]1CCC[C@H](NC(=O)N2CCN(c3ccccc3F)CC2)C1", "Cc1ccc(NC(=O)N2CC[NH+](Cc3ccccc3)C[C@H]2C)cc1", "O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(Br)cc2)CC1", "O=C(Nc1ccc(F)c(F)c1)N1CCC[C@H]1c1ccco1", "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "C[C@H]1C[NH+](Cc2ccccc2)CCN1C(=O)Nc1ccc(F)cc1", "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1", "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "O=C(Nc1ccc(F)c(O)c1)N1CCC[C@H]1c1ccco1", "Cc1ccc(N2CCN(C(=O)Cc3ccc([N+](=O)[O-])cc3)CC2)cc1", "Cc1ccc(C(=O)N[C@@H]2CC[NH+](Cc3ccccc3)C[C@@H]2C)cc1", "CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "CCc1ccc(NC(=O)N[C@H]2CC[NH+](C)C2)cc1", "C[C@@H]1C[NH+](Cc2ccccc2)CCN1C(=O)Nc1ccc(F)cc1", "Cc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1", "Cc1ccc(NC(=O)N2CC[NH+](Cc3ccccc3)C[C@@H]2C)cc1"], "t_gen": 7.402, "t_surrogate": 0.0, "t_oracle": 3.752, "t_ddpp": 0.0, "t_ensemble": 12.386, "n_attempted": 1150, "n_valid": 25, "cumulative_diffusion_passes": 1150, "cumulative_ddpp_steps": 0, "wall_sec": 616.504, "elapsed_sec": 23.575} +{"epoch": 27, "f_star": -0.0836498886346817, "n_oracle_calls": 687, "epoch_fa_scores": [-1.1814743280410767, -1.0175739526748657, -1.0299147367477417, -0.9162665009498596, -0.9529462456703186, -0.7960535287857056, -1.0356611013412476, -1.1184920072555542, -1.157385230064392, -1.5634273290634155, -0.9387797713279724, -0.8648180365562439, -0.9909648895263672, -1.2146697044372559, -1.190808892250061, -1.5685328245162964, -1.2642256021499634, -1.4539992809295654, -1.5438015460968018, -1.2407898902893066, -1.4161736965179443, -0.8345180153846741, -1.2718729972839355, -1.0833392143249512], "epoch_fa_smiles": ["C[C@@H]1CCCN(C(=O)CNC(=O)c2cccc(Br)c2)C1", "Cc1ccc(NC(=O)C2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "Nc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(Cl)c1", "CC1CCC(NC(=O)N2CCN(c3ccccc3F)CC2)CC1", "O=C(NC1CCN(c2ncccc2Cl)CC1)c1ccc(F)cc1", "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(C)c1", "CN1CCN(c2ccc(C(=O)NC3CCCCC3)cc2)C1=O", "CN1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "O=C(NCCC[NH+]1CCOCC1)Nc1ccccc1Cl", "Cc1ccc(NC(=O)N2CCN(C3CCCCC3)CC2)c(F)c1", "O=C(NCc1ccc(F)cc1)c1csc(-c2ccc(F)cc2)n1", "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCCC[C@@H]1c1ccc(F)cc1", "O=C(C1CCCCCC1)N1CCC(Oc2ccc(Br)cc2)CC1", "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "CC(C)CNc1ccc(C(=O)N2CCOC(C)(C)C2)cc1", "C[C@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "COc1ccc(CNC(=O)c2ccc(Cl)s2)cc1", "CC(C)(C)CNC(=O)C[NH+]1CCN(c2ccccc2)CC1", "Cc1ccc([C@H]2C[C@H](NC(=O)c3ccccc3O)CCO2)cc1", "O=C(NC[C@H](O)Cc1ccc(Br)cc1)C1CCCCCCCC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1I", "Cc1ccc([C@H]2OCC[C@@H]2NC(=O)c2ccc(C)[nH]2)cc1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1"], "t_gen": 6.989, "t_surrogate": 0.0, "t_oracle": 4.528, "t_ddpp": 0.0, "t_ensemble": 15.856, "n_attempted": 1175, "n_valid": 24, "cumulative_diffusion_passes": 1175, "cumulative_ddpp_steps": 0, "wall_sec": 643.919, "elapsed_sec": 27.414} +{"epoch": 28, "f_star": -0.0836498886346817, "n_oracle_calls": 711, "epoch_fa_scores": [-1.0296248197555542, -1.3303477764129639, -0.9816759824752808, -1.2595206499099731, -0.9894680380821228, -1.3723691701889038, -1.3264341354370117, -1.4584763050079346, -1.5366932153701782, -1.540639877319336, -1.3484432697296143, -0.8534145951271057, -1.539661169052124, -1.4593855142593384, -0.9983732104301453, -1.4028725624084473, -0.9933927059173584, -1.1285992860794067, -0.9339864253997803, -1.4373005628585815, -1.5149236917495728, -1.2246476411819458, -1.527356505393982, -1.3165392875671387], "epoch_fa_smiles": ["CCc1ccc(CNC(=O)N2CCCC[C@H]2c2cnn(C)c2)cc1", "Cc1ccc(CNC(=O)N2CCC(c3ccccc3)CC2)cc1", "CC[NH+]1CCCC[C@@H]1C(=O)NCc1ccc(-c2noc(C)n2)cc1", "O=C(NCc1ccc(F)cc1)N1CCC[C@H](c2ccccc2)C1", "CC[NH+]1CCCC[C@@H]1CNC(=O)c1ccc(-c2ccn(C)n2)cc1", "O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(F)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NC[C@H]1CCOC1)N1CCC[C@@H](Cc2ccccc2)C1", "O=C(NC[C@H]1CCOC1)N1CCC[C@H](Cc2ccccc2)C1", "Cc1ccc(CNC(=O)N2CCC[C@H](c3ccccc3)C2)cc1", "CCc1ccc(CNC(=O)N2CCCC[C@H]2c2csc(C)n2)cc1", "O=C(NC[C@H]1CCOC1)[C@H]1CCC[NH+](Cc2ccccc2)C1", "Cc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1", "CC[NH+]1CCCC[C@H]1C(=O)NCc1ccc(-c2noc(C)n2)cc1", "O=C(NCc1ccccc1)c1ccc(N2CCNC2=O)cc1", "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(F)cc2)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "O=C(NCc1ccccc1)c1ccc(N2CCCC2=O)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3O)CC2)cc1", "O=C(NC[C@H]1CCOC1)N[C@@H]1CCCN(c2ccccc2)C1", "Nc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1"], "t_gen": 9.141, "t_surrogate": 0.0, "t_oracle": 4.094, "t_ddpp": 0.0, "t_ensemble": 14.215, "n_attempted": 1200, "n_valid": 24, "cumulative_diffusion_passes": 1200, "cumulative_ddpp_steps": 0, "wall_sec": 671.406, "elapsed_sec": 27.487} +{"epoch": 29, "f_star": -0.0836498886346817, "n_oracle_calls": 736, "epoch_fa_scores": [-1.2931408882141113, -1.1895209550857544, -1.0579426288604736, -1.1752625703811646, -1.141719937324524, -1.0059208869934082, -1.1820199489593506, -1.212515115737915, -1.1209717988967896, -0.9969500303268433, -1.3533433675765991, -1.180912733078003, -0.9419379830360413, -1.013264775276184, -1.0336660146713257, -1.0334972143173218, -1.4994124174118042, -0.9790502190589905, -0.9439666271209717, -0.9899253249168396, -1.553046703338623, -1.3421242237091064, -0.9739553928375244, -1.0120173692703247, -1.1121437549591064], "epoch_fa_smiles": ["Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(NC(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(NC(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(C[NH+]2CCN(C(=O)Nc3ccc(F)cc3)CC2)cc1", "O=C(Nc1ccc(O)cc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "NC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cccc2ccccc12", "O=C(NC1CC[NH+](Cc2ccc(F)cc2)CC1)c1ccc(F)cc1", "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "Fc1cc(CNc2ccc(C3CCOCC3)cc2)ccc1Cl", "O=C(Nc1ccccc1F)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "CN1CC[NH+](Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)C1", "O=C(N1CCCCCC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(NCc1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1", "NC(=O)[C@@H]1CCCC[C@H]1C(=O)Nc1cccc2ccccc12", "NC(=O)[C@@H]1CCCCN1C(=O)Nc1cccc2ccccc12", "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "COc1ccc(CNCc2ccc(C)cc2F)cc1", "C[NH+]1CCC[C@@H](C(=O)N[C@H]2CCCN(c3ccccc3F)C2)C1", "C[NH+]1CCC[C@@H](C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)C1", "C[NH+]1CCC[C@H](C(=O)N[C@@H]2CCCN(c3ccccc3F)C2)C1", "CCc1ccc(CNC(=O)c2ccc(C)s2)cc1", "O=C(Cc1ccccc1)N1CCN(Cc2ccccc2F)CC1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)nc1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccc(O)cc1"], "t_gen": 7.362, "t_surrogate": 0.0, "t_oracle": 3.595, "t_ddpp": 0.0, "t_ensemble": 14.413, "n_attempted": 1225, "n_valid": 25, "cumulative_diffusion_passes": 1225, "cumulative_ddpp_steps": 0, "wall_sec": 696.816, "elapsed_sec": 25.409} +{"epoch": 30, "f_star": -0.0836498886346817, "n_oracle_calls": 761, "epoch_fa_scores": [-1.386204481124878, -0.7670285105705261, -0.8400230407714844, -0.9576647281646729, -0.7339432239532471, -0.9561285972595215, -0.9874337315559387, -1.169231653213501, -1.0935280323028564, -1.0911046266555786, -1.0898112058639526, -1.1585712432861328, -1.285948395729065, -1.4900680780410767, -1.3636064529418945, -1.51020348072052, -1.485630989074707, -1.52449369430542, -1.5253933668136597, -0.851804256439209, -0.9753062725067139, -0.9632969498634338, -1.180643081665039, -1.2266628742218018, -1.118544101715088], "epoch_fa_smiles": ["C[NH+]1CCN(c2ccc(C(=O)NCc3ccccc3)cc2)CC1", "Cc1nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2s1", "Cc1nc2cc(NC(=O)c3ccc(-c4ccccc4)cc3)ccc2[nH]1", "Cc1nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2o1", "O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(F)c(F)c2)CC1", "Cc1nc2ccc(C(=O)Nc3ccc(-c4ccccc4)cc3)cc2o1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1cc2ccccc2s1)N1CC[NH+](C[C@@H]2CCOC2)CC1", "O=C(c1cc2ccccc2s1)N1CC[NH+](C[C@H]2CCOC2)CC1", "CC(c1ccccc1)N1CCN(C(=O)c2cccc(N)c2)CC1", "Cc1cccc(C(=O)N2CCN(C(C)c3ccccc3)CC2)c1", "O=C(c1cc2ccccc2o1)N1CC[NH+](C[C@H]2CCOC2)CC1", "Clc1ccc(CNc2ccc(OC3CCOCC3)cc2)cc1", "O=C(C[NH+]1CCO[C@@H](c2ccccc2)C1)Nc1ccc(Br)cc1", "Fc1ccc(NCc2ccc(OC3CCOCC3)cc2)cc1", "Clc1ccc(Oc2ccc(NCC3CCOCC3)cc2)cc1", "CC(C)(C)c1ccc(NC(=O)CN2CCOC2=O)cc1", "Clc1ccc(NCc2ccc(OC3CCOCC3)cc2)cc1", "O=C(Nc1ccccc1F)C1CCN(c2ccccc2Cl)CC1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1F", "Cc1cc(I)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "Cc1ccc2cc(C(=O)NCc3cccc(F)c3)oc2c1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)cc1", "CC1CCN(C(=O)CNC(=O)c2ccc(Br)cc2)CC1"], "t_gen": 7.174, "t_surrogate": 0.0, "t_oracle": 3.963, "t_ddpp": 0.0, "t_ensemble": 14.655, "n_attempted": 1250, "n_valid": 25, "cumulative_diffusion_passes": 1250, "cumulative_ddpp_steps": 0, "wall_sec": 722.646, "elapsed_sec": 25.83} +{"epoch": 31, "f_star": -0.0836498886346817, "n_oracle_calls": 786, "epoch_fa_scores": [-0.9589530825614929, -1.4135020971298218, -1.1403752565383911, -1.1561145782470703, -1.328951358795166, -1.2043321132659912, -0.9614934325218201, -1.0141122341156006, -1.104316234588623, -1.1549087762832642, -1.1371418237686157, -1.3112714290618896, -1.55683434009552, -1.6196345090866089, -1.1899969577789307, -0.949540376663208, -0.9268679022789001, -0.8639266490936279, -1.6971073150634766, -1.6496251821517944, -0.9026282429695129, -0.9323982000350952, -1.1813485622406006, -1.0292562246322632, -0.9428703784942627], "epoch_fa_smiles": ["Cn1cc(C(=O)NC2CCCC2)c(-c2ccc(Br)cc2)n1", "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1", "Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)c(C)c1", "Cc1ccc(NC(=O)N2CCC[C@H]2c2cnn(C)c2)cc1", "C[C@@H]1CN(C(=O)Nc2ccc(N3CCCC3)cc2)C[C@H](C)O1", "CN1CCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "O=C(c1ccccc1F)N1CCC(Oc2ccc(I)cc2)CC1", "O=C(c1ccccc1F)N1CCC(Oc2ccc(Cl)cc2)CC1", "Cc1cc([O-])ccc1C(=O)NC1CCN(c2ccccc2)CC1", "C[C@H]1CCC[C@@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "Cc1ccccc1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1", "Cc1ccc(NC(=O)C(=O)Nc2ccc(C)cc2)cc1", "CCOc1ccc(NC(=O)[C@H]2CC[C@@H](C)C2)cc1", "Cc1ccc2nc(CNC(=O)c3ccc(F)cc3)oc2c1", "O=C(c1ccc(Cl)cc1)N1CCC(Oc2ccccc2Cl)CC1", "O=C(c1ccccc1Br)N1CCC(Oc2ccc(Cl)cc2)CC1", "O=C(N[C@H]1CCCC[C@H]1c1cccc(Cl)c1)c1ccccc1Cl", "CCOc1ccc(NC(=O)N2CC[C@H](O)C2)cc1", "CCOc1ccc(NC(=O)N2CC[C@@H](O)C2)cc1", "C[C@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Br)cc2)cc1", "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "Cc1ccc(-c2ccc(C(=O)Nc3ccccc3O)cc2)cc1", "O=C(Nc1ccccc1F)c1ccc(-c2ccc(F)cc2)cc1", "CN1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)C1"], "t_gen": 6.756, "t_surrogate": 0.0, "t_oracle": 3.314, "t_ddpp": 0.0, "t_ensemble": 18.229, "n_attempted": 1275, "n_valid": 25, "cumulative_diffusion_passes": 1275, "cumulative_ddpp_steps": 0, "wall_sec": 750.98, "elapsed_sec": 28.333} +{"epoch": 32, "f_star": -0.0836498886346817, "n_oracle_calls": 811, "epoch_fa_scores": [-0.9235738515853882, -1.1206068992614746, -1.0329937934875488, -1.0092477798461914, -1.0712732076644897, -1.086427092552185, -1.0132956504821777, -1.1546965837478638, -1.0200731754302979, -1.0286418199539185, -1.4595916271209717, -1.0630048513412476, -1.210194706916809, -1.075228214263916, -1.2592109441757202, -1.0682404041290283, -1.1469359397888184, -0.9934083223342896, -1.1056487560272217, -1.0141664743423462, -1.2786895036697388, -1.1020370721817017, -1.3359944820404053, -1.0030118227005005, -1.0210671424865723], "epoch_fa_smiles": ["Fc1ccc(-c2ccc(N3CCN(Cc4ccccc4)CC3)nn2)cc1", "CCN1CCN(C2CCN(C(=O)c3ccc(O)cc3)CC2)CC1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccccc1C[NH+]1CC(NC(=O)c2ccc(F)cn2)C1", "O=C(c1ccc(F)cc1F)N1CCC(Oc2ccccc2)CC1", "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)c(F)c1", "CCC1CCC(C(=O)N2CCN(c3ccc(C)cc3)CC2)CC1", "CCC1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1", "O=C(NCc1ccccn1)[C@@H]1CCCN(c2ccccc2)C1", "Nc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "Cc1cc(O)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "Cc1ccc(NC(=O)C[NH2+][C@@H](C)c2ccc(Br)cc2)cc1", "Cc1cc(N)ccc1C(=O)Nc1ccccc1-c1ccccc1", "Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)N2CCCCC2)cc1", "CC[NH+]1CCC(N2CCN(C(=O)c3ccc(F)cc3)CC2)CC1", "Cc1ccc(NC(=O)[C@@H]2CCC[NH+](C)C2)c(C(N)=O)c1", "Cc1cc(Cl)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "Cc1cc(F)ccc1C(=O)N1CCC(Oc2ccccc2)CC1", "Cc1ccc(F)c(NC(=O)c2ccc(N3CCOCC3)cc2)c1", "Cc1cc(C)cc(NC(=O)c2ccc(C(=O)O)cc2)c1", "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "Cc1cc(F)ccc1NC(=O)N1CCC(c2ccccc2)CC1"], "t_gen": 7.842, "t_surrogate": 0.0, "t_oracle": 3.432, "t_ddpp": 0.0, "t_ensemble": 17.907, "n_attempted": 1300, "n_valid": 25, "cumulative_diffusion_passes": 1300, "cumulative_ddpp_steps": 0, "wall_sec": 780.197, "elapsed_sec": 29.216} +{"epoch": 33, "f_star": -0.0836498886346817, "n_oracle_calls": 836, "epoch_fa_scores": [-0.9281331896781921, -1.0576978921890259, -0.7586522698402405, -1.0359594821929932, -1.0238070487976074, -1.1143571138381958, -1.0744726657867432, -0.9701566100120544, -1.0049511194229126, -0.9282090067863464, -0.8042193651199341, -0.9320058226585388, -0.8173550367355347, -0.8753460645675659, -0.47110849618911743, -1.4976214170455933, -1.5088117122650146, -0.9135727286338806, -0.9278305172920227, -1.060715913772583, -0.9459960460662842, -1.4752566814422607, -0.9982495903968811, -1.1724941730499268, -1.003901720046997], "epoch_fa_smiles": ["Cc1cc(S(=O)(=O)NCc2ccc(Br)cc2)cc(C)c1C", "O=C(Nc1ccccc1O)C1CCN(c2cccc(F)c2)CC1", "O=C(Nc1ncccc1Cl)C1CCN(c2cccc(F)c2)CC1", "Cc1cccc(N2CCC(NC(=O)c3ccccc3F)CC2)c1", "Cc1ccccc1C(=O)NC1CCN(c2cccc(F)c2)CC1", "Cc1cccc(N2CCC(NC(=O)c3ccccc3[O-])CC2)c1", "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1O", "O=C(NC1CCN(c2cccc(F)c2)CC1)c1ccccc1F", "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ccccc1O", "Nc1ccccc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "O=C(NC1CCN(c2cccc(Cl)c2)CC1)c1ncccc1F", "Cc1cccnc1NC(=O)N1CCN(c2cccc(F)c2)CC1", "Nc1cccnc1C(=O)NC1CCN(c2cccc(Cl)c2)CC1", "Cc1cccc(N2CCC(NC(=O)c3ncccc3Cl)CC2)c1", "Cc1cc(F)ccc1N1CCN(C(=O)c2ccc3c(c2)CCCC3)CC1", "Cc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2)cc1", "O=C(CCc1ccccc1)NC1CCN(c2ccccc2)CC1", "O=C(Nc1ccc(F)cc1Cl)N1CC[NH+](C2CCOCC2)CC1", "O=C(N[C@@H]1CC[C@@H](F)C1)N1CCC[C@H]1c1ccc(Cl)cc1", "Cc1ccc(-c2nc(COc3ccc(C)cc3Cl)no2)cc1", "CC(C)C(C)(C)C(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1", "O=C(COc1ccccc1)N1CCN(c2ccc(O)cc2)CC1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1cccc(I)c1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "O=C(NC1CC(c2cccc(F)c2)C1)c1ccc(F)nc1"], "t_gen": 7.803, "t_surrogate": 0.0, "t_oracle": 3.471, "t_ddpp": 0.0, "t_ensemble": 17.988, "n_attempted": 1325, "n_valid": 25, "cumulative_diffusion_passes": 1325, "cumulative_ddpp_steps": 0, "wall_sec": 809.496, "elapsed_sec": 29.299} +{"epoch": 34, "f_star": -0.0836498886346817, "n_oracle_calls": 861, "epoch_fa_scores": [-0.8078632950782776, -1.380542278289795, -1.4753763675689697, -0.9181600213050842, -1.1560078859329224, -1.5087834596633911, -1.1098092794418335, -1.1482319831848145, -1.256548285484314, -1.188048005104065, -1.2389812469482422, -1.4878655672073364, -1.6241896152496338, -1.5583065748214722, -0.8826060891151428, -0.9617027640342712, -1.5124495029449463, -1.5616137981414795, -1.4976446628570557, -1.5049595832824707, -1.492673397064209, -1.4691002368927002, -1.00826895236969, -1.5326679944992065, -1.3164888620376587], "epoch_fa_smiles": ["O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CC[NH+]2CCC[C@@H]2C1", "CCCNC(=O)c1ccc(N2CCN(c3ccccc3)CC2)cc1", "CCC[NH+]1CCN(C(=O)Nc2ccc(-c3ccccc3)cc2)CC1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "C[C@@H]1CCCCN1c1ccc(C(=O)Nc2ccc(O)cc2)cc1", "O=C(CCc1ccccc1)NC1CCN(c2ccccc2)CC1", "Cc1ccc(NC(=O)N2CCC(c3ccccc3C)CC2)cc1", "Cc1ccc(NC(=O)N2CCC(c3ccccc3O)CC2)cc1", "O=C(c1ccc(Br)cc1)N1CCC[NH+](Cc2ccccc2)CC1", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(F)nc1", "O=C(c1ccc(I)cc1)N1CCC[NH+](Cc2ccccc2)CC1", "C[C@@H]1C[NH2+]CCN(C(=O)Nc2ccc(N3CCOCC3)cc2)C1", "O=C(NCc1ccccc1)Nc1ccc(Cl)cc1", "COc1ccc(CNC2CCN(C(C)C)CC2)cc1", "O=C(Nc1ccccc1Br)N1CCC(c2ccc(F)cc2)CC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "Cc1ccc(C(=O)N2CCC[NH+](Cc3ccccc3)CC2)cc1", "N#CCOc1ccc(C(=O)Nc2cccc(N)c2)cc1", "O=C(Nc1cccc(Br)c1)c1ccc(OCCCO)cc1", "O=C(NCCCO)c1ccc(Oc2cccc(Br)c2)cc1", "CCCCOc1ccc(NC(=O)c2cccc(Br)c2)cc1", "CCCc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "CC(C)(C)C(=O)Nc1ccc(NC(=O)CCCF)cc1", "Cc1cc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1"], "t_gen": 6.571, "t_surrogate": 0.0, "t_oracle": 3.89, "t_ddpp": 0.0, "t_ensemble": 18.582, "n_attempted": 1350, "n_valid": 25, "cumulative_diffusion_passes": 1350, "cumulative_ddpp_steps": 0, "wall_sec": 838.573, "elapsed_sec": 29.077} +{"epoch": 35, "f_star": -0.0836498886346817, "n_oracle_calls": 886, "epoch_fa_scores": [-1.3145118951797485, -1.2969565391540527, -1.3730387687683105, -1.0395642518997192, -1.1548588275909424, -0.9896456003189087, -1.4394007921218872, -1.0840626955032349, -1.1618900299072266, -1.0802611112594604, -1.2340900897979736, -0.9922119975090027, -1.4160141944885254, -0.966376781463623, -1.1896107196807861, -1.1699726581573486, -1.1547737121582031, -1.3280631303787231, -0.8641474843025208, -1.1731311082839966, -0.9585866928100586, -1.1787891387939453, -1.1896798610687256, -1.1376805305480957, -0.9746155142784119], "epoch_fa_smiles": ["Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "C[C@@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cc1", "O=C(Cc1ccc(Cl)cc1)NCc1nc2ccccc2s1", "C[C@@H]1COCC[NH+]1CC(=O)N1CCC[C@H](Cc2ccccc2)C1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2O)CC1", "O=C(CSc1nc2ccccc2s1)Nc1ccc(F)cc1", "C[C@H]1C[NH+](Cc2ccccc2)CCN1Cc1ccc(Br)cc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "O=C(NC[C@@H]1CCCC[C@H]1O)c1ccc(-c2ccccc2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)cc1", "Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1", "O=C(NCc1cccc(Cl)c1)c1ccc2nc(O)oc2c1", "Cc1cccc(CNC(=O)c2ccc3nc(O)[nH]c3c2)c1", "C[NH+]1CCC[C@H](NC(=O)N2CCC[C@H](c3ccc(F)cc3)C2)C1"], "t_gen": 7.024, "t_surrogate": 0.0, "t_oracle": 4.108, "t_ddpp": 0.0, "t_ensemble": 16.083, "n_attempted": 1375, "n_valid": 25, "cumulative_diffusion_passes": 1375, "cumulative_ddpp_steps": 0, "wall_sec": 865.823, "elapsed_sec": 27.249} +{"epoch": 36, "f_star": -0.0836498886346817, "n_oracle_calls": 911, "epoch_fa_scores": [-0.532302737236023, -0.885940432548523, -1.0776019096374512, -1.0379754304885864, -1.3692108392715454, -1.1769211292266846, -1.1997162103652954, -1.3477190732955933, -1.156346082687378, -1.24509596824646, -1.2961055040359497, -0.948025643825531, -1.1016353368759155, -1.1135982275009155, -1.2132220268249512, -1.0700031518936157, -1.5388332605361938, -1.6745940446853638, -1.1181161403656006, -0.9616983532905579, -0.5270519852638245, -1.3513925075531006, -0.8530649542808533, -1.300127625465393, -1.1411718130111694], "epoch_fa_smiles": ["O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(Br)cc1F)N1CCN(c2ccccc2)CC1", "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCOCC2)cc1", "CN1CCN(c2ccc(CNc3ccc(F)cc3)cc2)CC1", "CN1CCN(c2ccc(CNc3ccc(Br)cc3)cc2)CC1", "CN1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "O=C(NCc1ccccc1O)c1ccc(-c2ccccc2)cc1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1", "O=C(N[C@H]1CCC[C@@H]1c1ccc(F)cc1)C1CCC=CCC1", "O=C(N[C@H]1CCC[C@H]1c1ccc(Cl)cc1)C1CCC=CCC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "Clc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "Nc1ccc(NCc2ccccc2-c2ccc(Cl)cc2)cc1", "Clc1ccc(C[NH+]2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "CC(C)COCC(=O)N1CCN(c2ccc(N)cc2)CC1", "O=C(Nc1cccc(F)c1)OCc1ccccc1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "O=C(c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1cc(F)ccc1O)N1CCO[C@@H](Cc2ccccc2)C1", "O=C(NCc1cccc2cccnc12)c1ccc2[nH]cnc2c1", "O=C(NC[C@@H](O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1"], "t_gen": 6.863, "t_surrogate": 0.0, "t_oracle": 3.562, "t_ddpp": 0.0, "t_ensemble": 14.716, "n_attempted": 1400, "n_valid": 25, "cumulative_diffusion_passes": 1400, "cumulative_ddpp_steps": 0, "wall_sec": 891.0, "elapsed_sec": 25.176} +{"epoch": 37, "f_star": -0.0836498886346817, "n_oracle_calls": 936, "epoch_fa_scores": [-1.0046144723892212, -1.212068796157837, -1.1076974868774414, -0.9448530077934265, -1.5826081037521362, -1.061572790145874, -1.1074250936508179, -0.8932414054870605, -1.0857045650482178, -1.1047526597976685, -1.1663585901260376, -1.1906545162200928, -1.1967366933822632, -1.403175950050354, -1.4602867364883423, -1.490026593208313, -1.2862880229949951, -1.5850332975387573, -1.0846831798553467, -1.2272870540618896, -1.3261128664016724, -1.4883474111557007, -1.0595101118087769, -1.0568108558654785, -1.063145637512207], "epoch_fa_smiles": ["O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccc(F)cc1", "Cc1ccc(O)cc1C(=O)Nc1ccc(N2CCOCC2)cc1", "Cc1ccc(F)cc1C(=O)Nc1ccc(N2CCOCC2)cc1", "Cc1ccc(I)cc1C(=O)Nc1ccc(N2CCOCC2)cc1", "O=C(NCc1ccc(O)cc1)N1CCOC2(CCCC2)C1", "O=C(Nc1ccc(F)cc1)N1CCC(N2CCCC2=O)CC1", "Cc1cc(F)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Nc1ccc(NC(=O)c2ccc(N3CCOCC3)cc2)c(Cl)c1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3N)cc2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3O)cc2)CC1", "CN1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(O)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(Nc1ccc(-c2ccccc2)cc1)C(=O)N1CCCC1", "Cc1ccc(C(=O)CNC(=O)c2ccc(Br)cc2)cc1", "COc1ccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)cc1C", "Cc1ccc(C(=O)NCc2cc3ccc(Br)cc3o2)cc1", "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1", "O=C(CNC(=O)c1ccc(Br)cc1)c1ccc(O)cc1", "COc1ccc(C(=O)NCc2ccc(I)cc2)cc1", "O=C(N[C@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(F)cc2)CC1", "O=C(Nc1ccccc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1"], "t_gen": 6.808, "t_surrogate": 0.0, "t_oracle": 3.791, "t_ddpp": 0.0, "t_ensemble": 14.663, "n_attempted": 1425, "n_valid": 25, "cumulative_diffusion_passes": 1425, "cumulative_ddpp_steps": 0, "wall_sec": 916.296, "elapsed_sec": 25.296} +{"epoch": 38, "f_star": -0.0836498886346817, "n_oracle_calls": 961, "epoch_fa_scores": [-0.897347092628479, -1.0361872911453247, -0.9291379451751709, -1.3901019096374512, -1.1427977085113525, -1.2612346410751343, -1.217181921005249, -1.0874195098876953, -0.8893608450889587, -1.23467218875885, -1.3127245903015137, -1.3929778337478638, -1.3009682893753052, -1.4646413326263428, -1.146098017692566, -1.1238666772842407, -1.2425663471221924, -0.9099996089935303, -1.2102807760238647, -1.2457244396209717, -1.0169926881790161, -1.3946020603179932, -1.0573599338531494, -0.9452020525932312, -0.9454311728477478], "epoch_fa_smiles": ["O=C(c1ccc(O)cc1)N1CCN(C(=O)c2ccc(Cl)cc2)CC1", "CN1CCN(c2ccc(C(=O)NCc3ccc(O)cc3)cc2)C1=O", "CN1CCN(c2ccc(C(=O)NCc3ccc(F)cc3)cc2)C1=O", "C[NH+]1CCN(c2ccc(CNC(=O)c3ccccc3)cc2)CC1", "O=C1C[C@@H](C(=O)N[C@@H]2CCCC[C@H]2C2CCCCC2)CCN1", "O=C(c1ccc(Br)cc1)N1CCC[NH+](Cc2ccccc2)CC1", "C[NH+]1CCN(c2ccc(NCc3ccc(Cl)cc3)cc2)CC1", "Cc1ccc(-c2ccc(CNC(=O)[C@H]3CCN(C)C3=O)cc2)cc1", "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "C[C@@H]1CN(Cc2ccc(Br)cc2)CC[NH+]1CC1CCCCC1", "Cc1ccc(OCCC(=O)Nc2ccc(Br)cc2)c(C)c1", "COc1cccc(C[NH+]2CCN(C(=O)C(C)(C)C)CC2)c1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(C[NH+]2CCN(C)C[C@@H]2Cc2ccccc2)cc1", "O=C1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2C2CCCCC2)CCN1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "CN1CC[C@H](C(=O)NCc2ccc(-c3ccc(F)cc3)cc2)C1=O", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "CN1CC[C@H](C(=O)NCc2ccc(-c3ccc(O)cc3)cc2)C1=O", "O=C1CCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)nn2)c(C)c1", "CC[NH+]1CCCC[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1"], "t_gen": 8.101, "t_surrogate": 0.0, "t_oracle": 3.941, "t_ddpp": 0.0, "t_ensemble": 14.637, "n_attempted": 1450, "n_valid": 25, "cumulative_diffusion_passes": 1450, "cumulative_ddpp_steps": 0, "wall_sec": 943.011, "elapsed_sec": 26.714} +{"epoch": 39, "f_star": -0.0836498886346817, "n_oracle_calls": 986, "epoch_fa_scores": [-1.05034339427948, -0.8877671360969543, -1.0736119747161865, -1.0797722339630127, -1.0783740282058716, -1.070061445236206, -1.0540610551834106, -1.2403792142868042, -1.1891708374023438, -1.1626338958740234, -0.983329713344574, -1.2181463241577148, -1.2378805875778198, -1.0847008228302002, -1.2704671621322632, -1.2153325080871582, -0.9919384717941284, -1.2598105669021606, -1.5397865772247314, -1.0540199279785156, -0.9041627645492554, -1.1541115045547485, -1.1263606548309326, -1.0367196798324585, -1.1420174837112427], "epoch_fa_smiles": ["O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2Cl)CC1", "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)n[nH]1", "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n[nH]1", "O=C(c1ccccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "Cc1ccccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "O=C(c1ccc(Br)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "C[C@H]1CCCN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "O=C(Nc1cc(F)ccc1F)N1CCN(c2ccccc2)CC1", "C[C@@H]1CCC[C@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1", "C[C@H]1CCC[C@@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1", "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)no1", "C[NH+]1CCC[C@@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1", "C[C@H]1CCC[C@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1", "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)no1", "C[NH+]1CCC[C@H](C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1", "CCOc1ccc(NC(=O)c2ccc(Br)o2)cc1", "Cc1ccc(F)c(NC(=O)N2CCN(c3ccccc3)CC2)c1", "O=C(Nc1cc(Cl)ccc1F)N1CCN(c2ccccc2)CC1", "Cc1ccc(F)cc1NC(=O)N1CCN(c2ccccc2)CC1", "Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)no1", "Cc1ccc(F)c(C(=O)NC2CCN(c3ccccc3)CC2)c1", "Cc1ccc(O)c(C(=O)NC2CCN(c3ccccc3)CC2)c1"], "t_gen": 7.209, "t_surrogate": 0.0, "t_oracle": 4.007, "t_ddpp": 0.0, "t_ensemble": 15.34, "n_attempted": 1475, "n_valid": 25, "cumulative_diffusion_passes": 1475, "cumulative_ddpp_steps": 0, "wall_sec": 969.601, "elapsed_sec": 26.59} +{"epoch": 40, "f_star": -0.0836498886346817, "n_oracle_calls": 1011, "epoch_fa_scores": [-1.0477008819580078, -0.8440197110176086, -0.7529128193855286, -1.051061749458313, -0.7297428846359253, -0.8290401101112366, -0.6655712127685547, -0.9261682629585266, -0.8721780180931091, -1.1980525255203247, -1.2591261863708496, -1.2990237474441528, -1.428706169128418, -1.4060922861099243, -0.756035327911377, -1.0278427600860596, -1.1417156457901, -0.7224906086921692, -1.6708027124404907, -1.1669636964797974, -1.3183823823928833, -0.8854160904884338, -1.2751381397247314, -0.9134655594825745, -0.8778110146522522], "epoch_fa_smiles": ["Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(Cl)cc2)n1", "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)[C@H]1COc2ccccc2O1", "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccc2ccccc2n1", "O=C(NC1CCC(N2CCCC2=O)CC1)c1ccc(F)cc1", "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)N1CCc2ccccc2C1", "O=C(N[C@@H]1CCCC[C@H]1c1ccc(F)cc1)N1CCc2ccccc2C1", "O=C(N[C@H]1CCCC[C@H]1c1ccc(F)cc1)c1ccc2ccccc2n1", "Cc1cc(Br)ccc1C(=O)Nc1ccc(C2CCCCC2)cc1", "C[C@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(Br)cc2)CC1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccc2ccccc2n1", "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCOCC2)cc1", "C[NH+]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C(N[C@H]1CCc2ccccc2C1)[C@@H]1CCCC[C@H]1c1ccc(F)cc1", "Cn1cc(NC(=O)NCCc2ccccc2)cn1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "N[C@H]1CCN(c2ccc(NC(=O)c3ccccc3)cc2)C1=O", "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)cc1", "NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1"], "t_gen": 5.808, "t_surrogate": 0.0, "t_oracle": 4.11, "t_ddpp": 0.0, "t_ensemble": 15.312, "n_attempted": 1500, "n_valid": 25, "cumulative_diffusion_passes": 1500, "cumulative_ddpp_steps": 0, "wall_sec": 994.872, "elapsed_sec": 25.271} +{"epoch": 41, "f_star": -0.0836498886346817, "n_oracle_calls": 1035, "epoch_fa_scores": [-0.8256174325942993, -1.3652443885803223, -1.3319313526153564, -0.9104285836219788, -1.1023651361465454, -1.0645191669464111, -0.938860297203064, -1.0340275764465332, -1.130516767501831, -1.3593636751174927, -1.2785594463348389, -1.480995774269104, -0.892998993396759, -0.9155973196029663, -1.3265135288238525, -1.0216786861419678, -0.8147364258766174, -0.9813129901885986, -0.9518880248069763, -1.6734023094177246, -1.6982440948486328, -0.9308925867080688, -0.8840368986129761, -1.2769712209701538], "epoch_fa_smiles": ["O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(F)cc2)CC1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)[C@H]1CC12CCCCC2", "O=C(N[C@@H]1CC12CCCCC2)N1CC[NH+](C2CCCCC2)CC1", "O=C(c1ccc2c(c1)OCCCO2)N1CCN(c2ccc(O)cc2)CC1", "Cc1ccc(NC(=O)Cc2ccc(C(C)C)cc2)c(Br)c1", "Cc1cc(Br)ccc1NC(=O)Cc1ccc(C(C)C)cc1", "CC(C)c1ccc(CC(=O)Nc2ccc(Br)cc2N)cc1", "CC(C)c1ccc(CC(=O)Nc2ccc(N)cc2F)cc1", "CC(C)c1ccc(CC(=O)Nc2ccc(Br)cc2O)cc1", "CCC[C@@H](C)C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1", "CCC[C@@H](F)C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1", "CCC[C@H](O)C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1", "C[NH+]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3Br)CC2)C1", "C[NH+]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "CCC(CC)C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1", "Cc1ccccc1NC(=O)N1CCC[C@@H](c2ccc(F)cc2)C1", "O=C(N[C@H]1CCCN(c2ccccc2Cl)C1)c1ccc(Cl)cc1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1F", "Cc1ccccc1C(=O)N[C@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(O)c1ccc(CNCc2ccccc2)cc1", "CC(=O)Nc1ccc(OCc2ccccc2)cc1", "C[C@@H]1CCC[C@@H](NC(=O)N2CCN(c3ccccc3F)CC2)C1", "C[C@@H]1CCC[C@H](NC(=O)N2CCN(c3ccccc3Cl)CC2)C1", "O=C(NCc1ccccn1)c1ccc(-c2ccc(O)cc2)cc1"], "t_gen": 9.271, "t_surrogate": 0.0, "t_oracle": 3.048, "t_ddpp": 0.0, "t_ensemble": 18.216, "n_attempted": 1525, "n_valid": 24, "cumulative_diffusion_passes": 1525, "cumulative_ddpp_steps": 0, "wall_sec": 1025.442, "elapsed_sec": 30.569} +{"epoch": 42, "f_star": -0.0836498886346817, "n_oracle_calls": 1059, "epoch_fa_scores": [-1.4229825735092163, -1.1470471620559692, -1.0453420877456665, -1.1043076515197754, -1.219642162322998, -1.046476125717163, -1.1354491710662842, -1.2519569396972656, -1.1059439182281494, -1.2125219106674194, -1.1382968425750732, -1.3035699129104614, -1.335275650024414, -1.3809984922409058, -1.2941009998321533, -1.4324803352355957, -1.4432735443115234, -1.021543025970459, -1.0177206993103027, -1.185476303100586, -1.1465579271316528, -1.2141355276107788, -1.544904112815857, -1.7274763584136963], "epoch_fa_smiles": ["O=C(Nc1ccc(F)cc1)N1CC[NH+](Cc2ccccc2)CC1", "O=C(Nc1ccc(N2CCOCC2)cc1)N1CCN(c2ccccc2)CC1", "O=C(c1ccc(Cl)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "O=C(NCc1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)s1", "Cc1ccc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)[nH]1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(N2CCOCC2)cc1", "Cc1ccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)cc1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "O=C(Nc1ccc(Cl)cc1)N1CCC(Cc2ccccc2)CC1", "C[C@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(F)cc1", "O=C(Nc1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1", "Nc1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1", "O=C(NCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2O)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3O)CC2)cc1", "CC(=O)c1ccc(NC(=O)CCCCN2CCCCC2)cc1", "O=C(COc1ccccc1)NCC1CCCCC1"], "t_gen": 8.5, "t_surrogate": 0.0, "t_oracle": 3.053, "t_ddpp": 0.0, "t_ensemble": 19.459, "n_attempted": 1550, "n_valid": 24, "cumulative_diffusion_passes": 1550, "cumulative_ddpp_steps": 0, "wall_sec": 1056.491, "elapsed_sec": 31.048} +{"epoch": 43, "f_star": -0.0836498886346817, "n_oracle_calls": 1084, "epoch_fa_scores": [-0.9008670449256897, -1.2000067234039307, -1.2903368473052979, -1.2511441707611084, -1.1132022142410278, -1.515707015991211, -1.593985676765442, -0.9650613069534302, -1.0912774801254272, -1.0861495733261108, -1.085036277770996, -0.8525047898292542, -1.1724997758865356, -1.1251198053359985, -1.1123508214950562, -0.8945063352584839, -1.1826133728027344, -1.1532737016677856, -1.3520119190216064, -1.131532907485962, -1.547244668006897, -1.4238344430923462, -1.1108101606369019, -1.1190351247787476, -1.708065152168274], "epoch_fa_smiles": ["CC(=O)N1CC[C@@H](C(=O)N2CCN(c3ccc(F)cc3)CC2)C1", "O=C(c1ccc(F)cc1F)N1CCC(Oc2ccccc2)CC1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(C1CCCCC1)N1CC[NH+](CCc2ccc(F)cc2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "CC(C)(O)CC(=O)N[C@H]1CCC[NH+](Cc2ccccc2)C1", "O=C(Nc1ccc(F)cc1)[C@H]1CCCN(c2ccccc2F)C1", "CC(C)c1ccc(NC(=O)c2ccc3c(c2)CCC3)cc1", "Nc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)C2CCCC2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(Br)cc2)CC1", "CC(C)c1ccc(C(=O)Nc2ccc3c(c2)CCN3)cc1", "Cc1ccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1", "O=C1CN(C(=O)Nc2ccccc2-c2ccccc2)CCN1", "O=C(Nc1ccc(F)cc1Br)N1CCO[C@H](c2ccccc2)C1", "O=C(NCc1ccc(Br)cc1)NC1CCCCC1", "Cc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1", "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(N)c1", "O=C(NCc1ccc2c(c1)CCCN2)c1ccc(F)cn1", "CC(=O)Oc1ccc(OCc2ccccc2)cc1"], "t_gen": 6.604, "t_surrogate": 0.0, "t_oracle": 3.701, "t_ddpp": 0.0, "t_ensemble": 22.931, "n_attempted": 1575, "n_valid": 25, "cumulative_diffusion_passes": 1575, "cumulative_ddpp_steps": 0, "wall_sec": 1089.762, "elapsed_sec": 33.271} +{"epoch": 44, "f_star": -0.0836498886346817, "n_oracle_calls": 1109, "epoch_fa_scores": [-0.8690749406814575, -1.0042771100997925, -1.2101982831954956, -0.9620921015739441, -1.0700103044509888, -0.9384901523590088, -0.8881577253341675, -1.1666197776794434, -0.858164370059967, -0.6909658908843994, -0.7566233277320862, -1.079698920249939, -1.1558359861373901, -1.0939847230911255, -1.3715170621871948, -1.155638337135315, -0.8805292248725891, -1.103957176208496, -1.155503749847412, -1.5481644868850708, -1.5910313129425049, -1.1163370609283447, -0.840542197227478, -1.159136414527893, -0.9283279776573181], "epoch_fa_smiles": ["O=C(Nc1ccc(Br)cc1O)N1CC[NH+](C2CCCCC2)CC1", "CC(=O)N1CCN(C(=O)Nc2ccc(Br)cc2)[C@@H](C)C1", "CC(=O)N1CCN(C(=O)Nc2ccc(C)cc2)C[C@@H]1C", "Cn1cc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)cn1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)c(F)c1", "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(I)cc1", "Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)on2)c(C)c1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3F)cc2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(F)cc3F)cc2)CC1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "CC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)[C@@H](C)C1", "O=C(Nc1ccccc1F)N1CCO[C@@H](c2cccc(F)c2)C1", "O=C(Nc1ccc(O)cc1)c1ccc(N2CCC[NH2+]CC2)cc1", "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "Cc1ccc(CN2CCN(C(=O)c3ccccc3C)CC2)cc1", "COc1ccc(COC(=O)c2ccc(Br)o2)cc1", "COc1ccc(COC(=O)c2ccc(C)s2)cc1", "O=C(c1ccc(O)cc1)N1CCC(Oc2ccccc2Cl)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@@H](c2ccccc2)C1", "CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)CC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2o1"], "t_gen": 7.322, "t_surrogate": 0.0, "t_oracle": 3.716, "t_ddpp": 0.0, "t_ensemble": 33.991, "n_attempted": 1600, "n_valid": 25, "cumulative_diffusion_passes": 1600, "cumulative_ddpp_steps": 0, "wall_sec": 1134.827, "elapsed_sec": 45.064} +{"epoch": 45, "f_star": -0.0836498886346817, "n_oracle_calls": 1130, "epoch_fa_scores": [-0.8043093681335449, -1.396781325340271, -0.9172399044036865, -1.1023362874984741, -1.482398271560669, -0.9168760776519775, -1.0040103197097778, -1.676699161529541, -0.9101706743240356, -1.2458257675170898, -0.855344295501709, -1.4382388591766357, -1.5307276248931885, -1.0280183553695679, -0.8706717491149902, -1.3405585289001465, -1.707813024520874, -1.2837992906570435, -1.7651103734970093, -0.3915041387081146, -5.0], "epoch_fa_smiles": ["Fc1ccc(OCc2nc(-c3ccc(Br)cc3)no2)c(F)c1", "O=C1CCCN(C(=O)c2ccccc2)C1Cc1ccccc1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(C)cc3)CC2)cc1", "O=C(c1ccc(F)cc1F)N1CCC(OC2CCCCC2)CC1", "Cc1ccccc1NC(=O)C1CCN(c2cccc(F)c2)CC1", "CC(=O)NCC1CC[NH+](Cc2ccccc2)CC1", "Cc1ccccc1NC(=O)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(O)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(COc1ccc(Cl)cc1)N1CCN(c2ccccc2)CC1", "COc1ccc(CNC(=O)c2ccc(Br)o2)cc1", "NC(=O)N1CCN(c2ccc(-c3cccc(F)c3)cc2)CC1", "CC(=O)c1ccc(Nc2nccnc2-c2ccc(C(N)=O)cc2)cc1", "COc1cc(-c2noc(C)n2)ccc1Oc1ccccc1", "Cc1cc(C(=O)c2ccc(O)cc2)n[nH]1", "O=Cc1ccc(-c2nc(NC3CCCC3)n[nH]2)cc1", "O=C(Nc1ccccc1)c1ccccc1O", "O=C1c2ccnn2-c2ccc(cc2)NCCC[NH+]2CC[C@@H]1C2", "C1=CC2=CC=C1C2"], "t_gen": 14.802, "t_surrogate": 0.0, "t_oracle": 4.946, "t_ddpp": 0.0, "t_ensemble": 61.84, "n_attempted": 1625, "n_valid": 21, "cumulative_diffusion_passes": 1625, "cumulative_ddpp_steps": 0, "wall_sec": 1216.444, "elapsed_sec": 81.617} +{"epoch": 46, "f_star": -0.0836498886346817, "n_oracle_calls": 1155, "epoch_fa_scores": [-1.5463539361953735, -0.7922382354736328, -1.2921719551086426, -0.8308916091918945, -0.8382904529571533, -0.8847510814666748, -0.6471340656280518, -0.7105057239532471, -0.8074166774749756, -1.038551688194275, -1.3873963356018066, -1.3691439628601074, -0.8350517153739929, -0.9380970597267151, -1.5235869884490967, -1.5656163692474365, -1.5510889291763306, -1.3799803256988525, -0.9234882593154907, -1.1049472093582153, -1.0830562114715576, -1.1260892152786255, -1.195043683052063, -0.9920659065246582, -1.0750205516815186], "epoch_fa_smiles": ["CC(C)(O)C[NH+]1CCN(C(=O)Nc2ccc(O)cc2)CC1", "CC(C)c1ccc(C(=O)NCc2nc(-c3ccc(F)cc3)no2)cc1", "C[NH+]1CCN(c2ccc(CNc3ccc(F)cc3)cc2)CC1", "Cc1ccc(-c2nc(CNC(=O)c3ccc(C(C)C)cc3)no2)cc1", "CC(C)n1ccc(C(=O)NCc2ccc(-c3ccc(F)cc3)cc2)n1", "CC(C)c1ccc(NC(=O)c2ccn(Cc3ccc(F)cc3)n2)cc1", "CC(C)c1ccc(C(=O)NCc2nc(-c3ccc(I)cc3)no2)cc1", "CC(C)c1nc(CNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)no1", "CC(C)c1noc(CNC(=O)c2ccc(-c3ccc(F)cc3)cc2)n1", "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "CC(C)c1nc(Cc2ccc(Cl)cc2)no1", "CC(C)c1ccc(C(=O)NCc2noc(-c3ccc(O)cc3)n2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "COc1ccc(CNC(=O)c2cc(Br)cs2)cc1", "COc1ccc(CNC(=O)c2ccc(Br)o2)cc1", "CC1(O)CN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "Cc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1ccc2[nH]ccc2c1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(F)c1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)n1", "O=C(N[C@H]1CC12CCC2)N1CCC[C@H]1c1ccc(Br)cc1", "CC[C@@H](C)C(=O)N1CCC([NH2+]Cc2ccc(F)cc2)CC1", "Cc1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)no1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O"], "t_gen": 19.46, "t_surrogate": 0.0, "t_oracle": 9.589, "t_ddpp": 0.0, "t_ensemble": 69.926, "n_attempted": 1650, "n_valid": 25, "cumulative_diffusion_passes": 1650, "cumulative_ddpp_steps": 0, "wall_sec": 1315.456, "elapsed_sec": 99.011} +{"epoch": 47, "f_star": -0.0836498886346817, "n_oracle_calls": 1179, "epoch_fa_scores": [-1.1381219625473022, -1.0661898851394653, -1.0673452615737915, -0.8868380784988403, -1.2527461051940918, -1.2827272415161133, -1.4376846551895142, -1.228393316268921, -1.6611216068267822, -1.2610081434249878, -1.155825138092041, -0.9172428250312805, -1.1502827405929565, -1.1431865692138672, -0.9833171963691711, -1.2108535766601562, -1.1563352346420288, -1.1337974071502686, -1.2467106580734253, -1.009139895439148, -0.9436432719230652, -1.2170888185501099, -1.2146168947219849, -1.0380195379257202], "epoch_fa_smiles": ["C[NH+]1CCN(c2ccccc2NC(=O)c2ccccc2O)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "Cc1ccc(C(=O)N2CCN(C(=O)C(C)(C)C(C)C)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Cc1cc(NC(=O)CCOc2ccc(Br)cc2)ccc1F", "O=C(NCc1ccccc1)Nc1ccc(F)cc1", "Cc1nc(C(=O)NCc2ccc(-c3ccccc3)cc2)c[nH]1", "Cc1nc(C(=O)NCc2ccc(-c3ccccc3)cc2)cs1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "Cc1ncc(C(=O)NCc2ccc(-c3ccccc3)cc2)s1", "O=C(c1ccc(O)cc1F)N1CCN(Cc2ccccc2)CC1", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "Nc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(F)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "Nc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1ccc(F)cc1Br)N1CC[NH+](Cc2ccccc2)CC1", "Clc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Cc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(Cl)c1"], "t_gen": 19.259, "t_surrogate": 0.0, "t_oracle": 8.568, "t_ddpp": 0.0, "t_ensemble": 69.958, "n_attempted": 1675, "n_valid": 24, "cumulative_diffusion_passes": 1675, "cumulative_ddpp_steps": 0, "wall_sec": 1413.276, "elapsed_sec": 97.82} +{"epoch": 48, "f_star": -0.0836498886346817, "n_oracle_calls": 1204, "epoch_fa_scores": [-1.1688841581344604, -1.1196327209472656, -1.1915451288223267, -0.7695969939231873, -0.9926655888557434, -0.8078687787055969, -0.9930877089500427, -1.037306547164917, -1.1121535301208496, -0.9803221821784973, -1.0800203084945679, -0.7969796657562256, -1.1322169303894043, -1.1932049989700317, -1.1885663270950317, -0.9891220331192017, -1.4297428131103516, -1.2412831783294678, -0.9619632363319397, -1.067753553390503, -0.9626670479774475, -0.8798697590827942, -0.96153724193573, -1.0252605676651, -0.8300068378448486], "epoch_fa_smiles": ["Cc1ccc(C[NH+]2CCC(NC(=O)c3ccc(N)cc3)CC2)cc1", "Cc1cc(O)ccc1NC(=O)N1CCCC[C@@H]1c1ccccc1", "Cc1nc2cc(C(=O)NCc3ccc(O)cc3)ccc2o1", "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2s1", "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2o1", "Cc1nc2ccc(C(=O)NCc3ccc(I)cc3)cc2[nH]1", "O=C(Nc1ccc(Br)cc1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C(N[C@H]1CCCC[C@H]1c1ccccc1)c1ccc(O)cc1O", "Cc1cc(F)ccc1C(=O)N[C@@H]1CCCC[C@@H]1c1ccccc1", "Cc1ccccc1CN1CCN(C(=O)c2cccc(F)c2)CC1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "O=C(Nc1ccc(F)cc1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "O=C(NCc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(CN2CCN(Cc3ccc(I)cc3)CC2)cc1", "O=C(Nc1ccc(F)cc1F)N1CCCC[C@@H]1c1ccccc1", "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "C[C@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "O=C(Nc1ccc(F)cc1Br)N1CCCC[C@H]1c1ccccc1"], "t_gen": 18.839, "t_surrogate": 0.0, "t_oracle": 8.719, "t_ddpp": 0.0, "t_ensemble": 70.796, "n_attempted": 1700, "n_valid": 25, "cumulative_diffusion_passes": 1700, "cumulative_ddpp_steps": 0, "wall_sec": 1511.666, "elapsed_sec": 98.39} +{"epoch": 49, "f_star": -0.0836498886346817, "n_oracle_calls": 1229, "epoch_fa_scores": [-0.8971584439277649, -1.2289459705352783, -0.9015086889266968, -1.0244419574737549, -0.9861464500427246, -1.0819752216339111, -0.9099835753440857, -0.9741618633270264, -1.0438917875289917, -1.0424606800079346, -1.136195421218872, -1.0665768384933472, -1.1685001850128174, -1.1621142625808716, -1.1281315088272095, -1.1868312358856201, -1.2951000928878784, -1.3783204555511475, -1.0939648151397705, -1.2830650806427002, -1.1945152282714844, -1.1636534929275513, -1.28038489818573, -1.275145173072815, -1.0930469036102295], "epoch_fa_smiles": ["O=C(Nc1ccc(Br)cc1F)N1CC[NH+](C2CCOCC2)CC1", "C[C@@H]1C[NH+](Cc2ccc(Br)cc2)CCN1Cc1ccccc1", "O=C(Nc1ccc(F)cc1Br)N1CC[NH+](C2CCOCC2)CC1", "Cc1cc(F)ccc1NC(=O)N1CC[NH+](C2CCOCC2)CC1", "O=C(Nc1ccc(F)cc1Cl)C1CCN(c2ccccc2)CC1", "Nc1cc(F)ccc1NC(=O)C1CCN(c2ccccc2)CC1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccccc2)CC1", "Cc1cc(O)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1O", "Nc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1O", "Cc1cc(O)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "C[C@H]1CN(Cc2ccc(Cl)cc2)CC[NH+]1Cc1ccccc1", "C[C@@H]1CN(Cc2ccc(F)cc2)CC[NH+]1Cc1ccccc1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1"], "t_gen": 14.377, "t_surrogate": 0.0, "t_oracle": 8.78, "t_ddpp": 0.0, "t_ensemble": 71.991, "n_attempted": 1725, "n_valid": 25, "cumulative_diffusion_passes": 1725, "cumulative_ddpp_steps": 0, "wall_sec": 1606.849, "elapsed_sec": 95.182} +{"epoch": 50, "f_star": -0.0836498886346817, "n_oracle_calls": 1254, "epoch_fa_scores": [-1.0657339096069336, -1.3126182556152344, -0.9083919525146484, -0.8820686936378479, -1.318304419517517, -1.527358889579773, -0.9382447004318237, -1.093970775604248, -1.0128206014633179, -1.0060656070709229, -1.2751458883285522, -1.07455575466156, -1.137467861175537, -1.3454793691635132, -0.8990353345870972, -1.53939950466156, -1.6953186988830566, -1.716445803642273, -1.8668919801712036, -1.8108304738998413, -1.7927157878875732, -1.3742555379867554, -1.2771307229995728, -1.1424129009246826, -1.2264729738235474], "epoch_fa_smiles": ["CC(C)[C@@H](O)C(=O)NCCc1ccc(-c2nn[n-]n2)cc1", "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)OCCO2", "Nc1ccc(F)cc1C(=O)NC1CCCCC1c1ccccc1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(Cl)cc2)C1", "O=C(CCc1ccccc1)N1CCN(Cc2ccccc2)CC1", "CCc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "O=C(NCc1cc2cc(Br)ccc2o1)c1ccc(F)cc1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cccc(Br)c1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "Cc1ccc(OC2CCN(C(=O)[C@H]3CCCCO3)CC2)c(Cl)c1", "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(O)c1", "O=C(c1ccc(F)cc1)N1CCN(CCc2ccccc2)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3csc(C)n3)CC2)s1", "O=C(Nc1ccc(N2CCC2=O)cc1)C1CCNCC1", "O=C(C1CCCCN1)N1CCC(O)CC1", "NCOc1ccc(-c2nn[n-]n2)cc1", "c1cc(-c2c[nH]nn2)ccn1", "O=COC1CCCCC1c1ccccc1", "O=C(NC1CCOCC1)c1ccccc1", "Nc1ccccc1CC(=O)NCc1ccc2c(c1)OCO2", "CC(C)(C)c1ccc(C(=O)N[C@@H]2CCCCC2=O)cc1", "[NH3+][C@H]1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "Cc1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1"], "t_gen": 15.341, "t_surrogate": 0.0, "t_oracle": 9.66, "t_ddpp": 0.0, "t_ensemble": 70.445, "n_attempted": 1750, "n_valid": 25, "cumulative_diffusion_passes": 1750, "cumulative_ddpp_steps": 0, "wall_sec": 1702.329, "elapsed_sec": 95.48} +{"epoch": 51, "f_star": -0.0836498886346817, "n_oracle_calls": 1278, "epoch_fa_scores": [-0.9836958646774292, -0.9119352102279663, -1.0471495389938354, -0.9544630646705627, -0.7739117741584778, -0.9146783351898193, -0.8117173314094543, -0.8049672245979309, -0.9107418060302734, -1.106367826461792, -1.1127091646194458, -0.9819339513778687, -1.1273642778396606, -1.058571696281433, -1.2000513076782227, -1.049829125404358, -0.9300154447555542, -1.1607779264450073, -0.8707460761070251, -0.8172683715820312, -1.0162086486816406, -1.1702951192855835, -0.9058234095573425, -0.8904935717582703], "epoch_fa_smiles": ["O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)NCc1ccc(Cl)cc1", "O=C(c1ccc(F)cc1F)N1CCC(Oc2ccc(F)cc2)CC1", "O=C(C[NH+]1CCN(c2ccc(F)cc2)CC1)NCc1ccc(F)cc1", "O=C(C[NH+]1CCN(c2ccc(Br)cc2)CC1)NCc1ccc(F)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)s1", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)s1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)s1", "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccc(F)cc1", "Cc1ccc(N2CCC(NC(=O)c3ccc(Cl)s3)CC2)cc1", "C[NH+]1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)C1", "[NH3+][C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)C1", "O=C([C@@H]1CCC[C@@H](F)C1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "Cc1ccc(C[NH+]2CCN(C(=O)[C@@H]3CCC[C@H]([NH3+])C3)CC2)cc1", "Cc1ccc(N2CCC(NC(=O)c3ccc(C)s3)CC2)cc1", "CN1CC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "C[C@H]1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)C1", "O=C(C[NH+]1CCN(c2ccc(Cl)cc2)CC1)NCc1ccc(Cl)cc1", "Cc1ccc(N2CC[NH+](CC(=O)NCc3ccc(Br)cc3)CC2)cc1", "O=C(c1ccc(O)cc1)N1CCC(Oc2ccc(F)cc2Cl)CC1", "O=C(c1cc(F)ccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "Cc1ccc(OC2CCN(C(=O)c3ccc(C)cc3C)CC2)cc1", "CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "Cc1ccc(N)c(C(=O)N2CCC(Oc3ccc(F)cc3)CC2)c1", "Cc1cc(F)ccc1OC1CCN(C(=O)c2ccc(F)cc2)CC1"], "t_gen": 18.688, "t_surrogate": 0.0, "t_oracle": 9.412, "t_ddpp": 0.0, "t_ensemble": 70.907, "n_attempted": 1775, "n_valid": 24, "cumulative_diffusion_passes": 1775, "cumulative_ddpp_steps": 0, "wall_sec": 1801.372, "elapsed_sec": 99.042} +{"epoch": 52, "f_star": -0.0836498886346817, "n_oracle_calls": 1300, "epoch_fa_scores": [-1.2544751167297363, -1.2080347537994385, -1.1281319856643677, -1.379267930984497, -1.4339957237243652, -1.5299471616744995, -1.5067081451416016, -1.0150210857391357, -1.2908402681350708, -1.0467621088027954, -0.8679409027099609, -1.2367734909057617, -1.2927647829055786, -1.0742155313491821, -1.0933414697647095, -0.9600521326065063, -1.0416496992111206, -1.0666251182556152, -1.0982712507247925, -1.1860108375549316, -1.157870888710022, -1.0405672788619995], "epoch_fa_smiles": ["Fc1ccc(CN2CCC(Oc3ccc(Br)cc3)CC2)cc1", "O=C(Nc1ccc(F)cc1O)c1ccc(N2CCOCC2)cc1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1O", "Fc1ccc(C[NH+]2CCOC[C@H]2Cc2ccc(Br)cc2)cc1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "CCO[C@H]1CCO[C@]2(CCC[NH+](Cc3ccc(F)cc3)C2)C1", "C[NH+]1CCC(C(=O)NCc2ccc3c(c2)OCCO3)CC1", "O=C(c1ccn(-c2ccccc2)n1)N1CCN(C2CCCCC2)CC1", "C[C@H]1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CC[NH+]1C", "CC(C)C1CCN(C(=O)N2CCN(c3ccccc3)CC2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(COc1ccccc1)N1CCCC[C@H]1c1cccc(Cl)c1", "Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)o1", "Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)s1", "CC(C)(C)OC(=O)N1CCC[C@@H](c2ccc(F)cc2F)C1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(Cl)c1", "Cc1cc(C(=O)Nc2ccn(-c3ccc(Cl)cc3)n2)no1", "NS(=O)(=O)[C@@H]1CCCN(C(=O)c2ccc(N3CCCCC3)cc2)C1", "Cc1cc(F)ccc1C(=O)Nc1ccc(-c2ccccc2)cc1", "Cc1ccccc1-c1ccc(NC(=O)c2ccc(O)cc2)cc1", "O=C(Nc1ccc(F)cc1Cl)N1CCO[C@@H](c2ccccc2)C1", "Cn1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)on2)n1"], "t_gen": 17.12, "t_surrogate": 0.0, "t_oracle": 8.077, "t_ddpp": 0.0, "t_ensemble": 85.33, "n_attempted": 1800, "n_valid": 22, "cumulative_diffusion_passes": 1800, "cumulative_ddpp_steps": 0, "wall_sec": 1911.931, "elapsed_sec": 110.558} +{"epoch": 53, "f_star": -0.0836498886346817, "n_oracle_calls": 1325, "epoch_fa_scores": [-1.1557539701461792, -0.8067243099212646, -0.8337946534156799, -0.7764501571655273, -1.2811710834503174, -1.476233720779419, -1.04690420627594, -1.0888559818267822, -1.112694263458252, -1.2258872985839844, -1.1012086868286133, -0.9577130079269409, -0.8632975220680237, -0.8411916494369507, -1.210816502571106, -1.1981793642044067, -0.7048965692520142, -1.3386058807373047, -1.1909703016281128, -1.1023380756378174, -1.0744593143463135, -1.5453335046768188, -1.2461758852005005, -1.6001383066177368, -1.0835005044937134], "epoch_fa_smiles": ["Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Br)cc3)C2)no1", "Cc1ccc(CNC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)c(F)c1", "C[NH+]1CCN(c2ccc(C(=O)NCc3ccc(F)cc3F)cc2)CC1", "C[NH+]1CCN(c2ccc(C(=O)NCc3ccc(Cl)cc3F)cc2)CC1", "O=C(NCc1ccc(O)cn1)c1ccc2c(c1)OCCO2", "C[NH+]1CCN(C(=O)c2ccc(OCc3ccccc3)cc2)CC1", "Cc1ccc(C(=O)N2CCC[C@H]2Cc2ccc(Br)cc2)s1", "O=C(c1ccccc1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3F)CC2)cc1", "Cc1nc(C(=O)N2CCC[C@H]2Cc2ccc(F)cc2)co1", "O=C(NC1CCCCCC1)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c(O)c1", "Cc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c(N)c1", "Cc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c(F)c1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(O)c1", "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(Cl)cc3F)cc2)CC1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(O)c1", "C[NH+]1CCC[C@H]([C@@H]2CCCCN2C(=O)NC2CCCCCC2)C1", "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1", "Cc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2)cc1", "Cc1ccc(-n2ccc(C(=O)NCC3CCCCC3)n2)cc1", "O=C(O)c1ccccc1C(=O)NCc1ccccc1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1"], "t_gen": 18.476, "t_surrogate": 0.0, "t_oracle": 9.628, "t_ddpp": 0.0, "t_ensemble": 81.652, "n_attempted": 1825, "n_valid": 25, "cumulative_diffusion_passes": 1825, "cumulative_ddpp_steps": 0, "wall_sec": 2021.723, "elapsed_sec": 109.792} +{"epoch": 54, "f_star": -0.0836498886346817, "n_oracle_calls": 1350, "epoch_fa_scores": [-0.8960816860198975, -1.2939256429672241, -1.1951614618301392, -1.0096321105957031, -1.1005396842956543, -1.2815746068954468, -0.90793776512146, -0.8836068511009216, -0.8999350070953369, -1.0358545780181885, -0.9057155847549438, -0.9721540212631226, -1.1602587699890137, -1.1495836973190308, -0.9682727456092834, -1.098319172859192, -1.3622610569000244, -1.0181901454925537, -0.5275830626487732, -0.9306638240814209, -1.158726692199707, -1.1886978149414062, -0.8627417683601379, -0.8479233384132385, -0.9840304851531982], "epoch_fa_smiles": ["O=C(Nc1ccccc1Br)N1CCN(c2ccc(F)cc2)CC1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Nc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "Cc1cc(C(=O)N2CC[C@H](Cc3ccc(Br)cc3)C2)no1", "Cc1ccc(C[C@H]2CCN(C(=O)c3cc(C)on3)C2)cc1", "C[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccc(F)cc1Cl", "C[C@@H](Cc1ccc(F)cc1)NC(=O)c1ccc(Cl)cc1Cl", "O=C(c1ccccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "Cc1ccc(C(=O)NC2CC[NH+](C3CCCCC3)CC2)c(Cl)c1", "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "Nc1cccc(C(=O)N[C@H]2CCN(c3ccccc3)C2=O)c1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1Cl", "Cc1nc2ccc(C(=O)NC[C@@H]3CCC[NH+](C)C3)cc2o1", "CCNC(=O)N[C@@H]1CC[C@H](c2ccc(Br)cc2)C1", "O=C(c1ccc(F)cc1F)N1CCC[C@H](Cc2ccccc2)C1", "Nc1cc(Br)c(O)c(C(=O)NCc2ccc(F)cc2F)c1", "O=C(N[C@H]1CCO[C@@H](c2ccc(Cl)cc2)C1)c1ccccc1Cl", "Cc1ccc(OCc2cc(C)nc(-c3ccccc3)n2)cc1", "C[NH+]1CCC[C@@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cn1", "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(F)cc2)nc1", "Cc1ccc(CNC(=O)[C@@H]2CCc3onc(C)c3C2)cn1"], "t_gen": 18.852, "t_surrogate": 0.0, "t_oracle": 8.234, "t_ddpp": 0.0, "t_ensemble": 80.534, "n_attempted": 1850, "n_valid": 25, "cumulative_diffusion_passes": 1850, "cumulative_ddpp_steps": 0, "wall_sec": 2129.379, "elapsed_sec": 107.656} +{"epoch": 55, "f_star": -0.0836498886346817, "n_oracle_calls": 1375, "epoch_fa_scores": [-0.8444580435752869, -1.247583270072937, -0.8032615184783936, -1.0138756036758423, -1.0565236806869507, -1.1327509880065918, -1.1825478076934814, -1.2517856359481812, -1.074875831604004, -1.2844396829605103, -1.0411593914031982, -1.0157274007797241, -1.5211764574050903, -1.2711145877838135, -1.168370246887207, -1.1789606809616089, -0.8967721462249756, -1.281667709350586, -1.690669298171997, -0.9458227753639221, -1.0405750274658203, -1.261730432510376, -1.9953340291976929, -0.86281818151474, -1.0596041679382324], "epoch_fa_smiles": ["Cc1cc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)ccc1F", "Fc1ccc(CC2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(NC(=O)N2CCC[C@@H](C(F)(F)F)C2)c(F)c1", "Cc1ccc(CN2CCN(C(=O)c3ccccc3Cl)CC2)cc1", "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1ccc(O)cc1)N1CCN(Cc2ccccc2F)CC1", "O=C(N[C@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1O", "O=C(Nc1ccc(F)cc1)N1CCC[NH+](C2CCCCC2)CC1", "Cc1cc(Cl)ccc1C(=O)N1CCC(Oc2ccccc2)CC1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cc1", "O=C(c1ccc(F)cc1F)N1CCC(Cc2ccccc2)CC1", "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(N2CCCN(C(=O)NC3CCCCC3)CC2)cc1", "O=C(NC1CCCCC1)N1CCCN(c2ccc(F)cc2)CC1", "Cc1nc2cc(CNC(=O)N3CCC(O)CC3)ccc2o1", "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2I)CC1", "O=C(c1ccc(O)cc1O)N1CCC(Oc2ccccc2)CC1", "Nc1ccc(NC(=O)NCCc2ccn[nH]2)cc1", "Cc1nc2ccc(CNC(=O)N3CCC(O)CC3)cc2s1", "Cc1nc2ccc(CNC(=O)N3CCC(O)CC3)cc2[nH]1", "Cc1nc(CCNC(=O)N2CCC3(CCCC3)CC2)cs1", "O=CNCC1CCCCC1", "C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1ccc([C@H]2CCC[C@@H]2NC(=O)c2cc(C)[nH]n2)cc1"], "t_gen": 18.766, "t_surrogate": 0.0, "t_oracle": 9.358, "t_ddpp": 0.0, "t_ensemble": 83.091, "n_attempted": 1875, "n_valid": 25, "cumulative_diffusion_passes": 1875, "cumulative_ddpp_steps": 0, "wall_sec": 2240.63, "elapsed_sec": 111.25} +{"epoch": 56, "f_star": -0.0836498886346817, "n_oracle_calls": 1400, "epoch_fa_scores": [-0.8052000403404236, -0.926173985004425, -0.8423041105270386, -0.7424399852752686, -1.1424169540405273, -1.1354730129241943, -1.1374661922454834, -0.882655143737793, -0.8843489289283752, -1.1559289693832397, -1.1602342128753662, -1.0017788410186768, -1.1410053968429565, -0.8044717311859131, -1.0254281759262085, -0.9723030924797058, -0.9503507018089294, -1.0555315017700195, -1.4205018281936646, -1.1783565282821655, -1.0331401824951172, -1.0549410581588745, -1.1468709707260132, -1.130271077156067, -1.141329050064087], "epoch_fa_smiles": ["O=C(N[C@H]1CC[NH+](Cc2ccc(F)cc2)C1)c1ccc(F)cc1F", "Nc1ccccc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(F)cc1I)N1CCN(c2ccccc2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCCCC2)cc1", "Cc1cc(O)ccc1NC(=O)N1CCC(c2ccccc2)CC1", "Cc1ccc(N)c(C(=O)Nc2ccc(N3CCCCC3)cc2)c1", "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(O)c1", "O=C(Nc1ccc(Br)cc1F)N1CCN(c2ccccc2)CC1", "Cc1nc2ccc(C(=O)NCc3ccc(N)cc3)cc2s1", "Cc1cc(F)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "Cc1ccc(CNC(=O)c2ccc3oc(C)nc3c2)cc1", "O=C(N[C@@H]1CC[NH2+]C[C@H]1c1ccc(F)cc1)c1ccccc1O", "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(F)c1", "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)cc1", "Cc1ccc(CNC(=O)c2ccc3[nH]c(C)nc3c2)cc1", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2[nH]1", "Cc1ccccc1C(=O)N1CCC(Cc2ccc(F)cc2)CC1", "CC(C)C(C)(C)NC(=O)N1CCN(c2ccccc2)CC1", "CN1CC[C@H](NC(=O)c2ccc(N3CCOCC3)cc2)C1=O", "O=C(Nc1ccccc1O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C([C@@H]1CCCC[C@H]1O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(O)cc1F", "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1"], "t_gen": 16.585, "t_surrogate": 0.0, "t_oracle": 8.865, "t_ddpp": 0.0, "t_ensemble": 83.463, "n_attempted": 1900, "n_valid": 25, "cumulative_diffusion_passes": 1900, "cumulative_ddpp_steps": 0, "wall_sec": 2349.578, "elapsed_sec": 108.948} +{"epoch": 57, "f_star": -0.0836498886346817, "n_oracle_calls": 1425, "epoch_fa_scores": [-1.1382192373275757, -1.1603621244430542, -1.1357145309448242, -1.1526811122894287, -1.0009186267852783, -1.1786500215530396, -0.9590129256248474, -1.071067214012146, -0.9715545177459717, -1.1946442127227783, -1.4769525527954102, -1.4132930040359497, -1.4458956718444824, -1.6227117776870728, -0.9352371692657471, -1.035728931427002, -1.0092175006866455, -1.0368133783340454, -1.6700798273086548, -1.0641814470291138, -1.207742691040039, -1.1042325496673584, -1.1820659637451172, -1.2849880456924438, -1.2835359573364258], "epoch_fa_smiles": ["Cc1ccc(N2CCC[C@H](C(=O)Nc3ccccc3F)C2)cc1", "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1", "O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccccc2)cc1", "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1", "Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(Br)c1", "Cc1cc(O)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "O=C(Nc1ccc(F)cc1Cl)c1ccc(-c2ccccc2)cc1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1O", "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(F)ccc1Cl", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(CC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1", "O=C(Cc1ccc(F)cc1)N1CC[NH+](Cc2ccccc2)CC1", "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "O=C(NCc1ccccc1)Nc1ccc(Br)cc1", "O=C(Nc1ccc(F)cc1Br)c1ccc(-c2ccccc2)cc1", "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Cl)c1", "Cc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(Br)c1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1F", "Nc1ccc(NC(=O)NCc2ccccc2)cc1", "[NH3+]c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)c(F)c1", "O=C(NCc1ccc(Cl)cc1)c1ccn(-c2ccccc2)n1", "O=C(NCc1ccc(Cl)cc1)c1cnn(-c2ccccc2)n1", "O=C(NCc1ccc(Br)cc1)c1ccn(-c2ccccc2)n1", "O=C(NCc1ccc(F)cc1)c1ccn(-c2ccccc2)n1", "O=C(NCc1ccc(O)cc1)c1cnn(-c2ccccc2)n1"], "t_gen": 16.711, "t_surrogate": 0.0, "t_oracle": 8.98, "t_ddpp": 0.0, "t_ensemble": 82.707, "n_attempted": 1925, "n_valid": 25, "cumulative_diffusion_passes": 1925, "cumulative_ddpp_steps": 0, "wall_sec": 2458.01, "elapsed_sec": 108.431} +{"epoch": 58, "f_star": -0.0836498886346817, "n_oracle_calls": 1450, "epoch_fa_scores": [-1.4409950971603394, -0.7821052074432373, -1.2480026483535767, -0.964902937412262, -1.0717939138412476, -0.9569239616394043, -1.322843074798584, -1.1788032054901123, -1.293525218963623, -0.7558981776237488, -0.9654451012611389, -0.8782573938369751, -1.4358223676681519, -0.9974232912063599, -1.262008786201477, -1.3067340850830078, -1.2505403757095337, -1.080828070640564, -1.2470916509628296, -0.8993538618087769, -1.048807978630066, -1.169352650642395, -1.041877031326294, -1.0912421941757202, -0.9629970788955688], "epoch_fa_smiles": ["Oc1cccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "C[C@@H]1CN(c2cccc(F)c2)CCN1C(=O)Cc1ccc(F)cc1", "O=C(NCC1CC1)c1ccc(-c2nn[n-]n2)cc1", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "CC(C)[NH+]1CCC[C@@H](C(=O)N2CCN(c3ccccc3)CC2)C1", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "Fc1cccc(C[NH+]2CCN(Cc3cccc(Br)c3)CC2)c1", "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "Fc1ccc(-c2ccc(OCc3ccccc3)c(Cl)c2)cc1", "C[C@H]1CN(c2cccc(F)c2)CCN1C(=O)Cc1ccc(Cl)cc1", "COc1ccc(C(=O)N2CCC(c3ccc(Br)cc3)CC2)cc1", "Cc1ccc(CC(=O)N2CCN(c3cccc(F)c3)C[C@@H]2C)cc1", "CC1(C)CC(NC(=O)N2CCN(c3ccccc3)CC2)C1", "O=C(N[C@@H]1CCCC[C@H]1O)N1CCN(c2ccc(Cl)cc2)CC1", "COc1ccc(C(=O)N2CCC(c3ccc([O-])cc3)CC2)cc1", "O=C(c1cc2ccccc2[nH]1)N1CCC[C@@H]1Cc1ccccc1", "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(F)cc1", "O=C(c1ccc2nc[nH]c2c1)N1CCC[C@@H]1Cc1ccccc1", "O=C(c1cc2ccccc2o1)N1CCC[C@@H]1Cc1ccccc1", "O=C(Nc1ccc(Br)cc1F)N1CCN(c2ccccc2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(O)c1", "O=C(c1cc2ccccc2s1)N1CCC[C@@H]1Cc1ccccc1", "O=C(Nc1nc2ccccc2o1)c1csc(-c2ccccc2)n1", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)cn1"], "t_gen": 16.666, "t_surrogate": 0.0, "t_oracle": 8.39, "t_ddpp": 0.0, "t_ensemble": 81.165, "n_attempted": 1950, "n_valid": 25, "cumulative_diffusion_passes": 1950, "cumulative_ddpp_steps": 0, "wall_sec": 2564.268, "elapsed_sec": 106.258} +{"epoch": 59, "f_star": -0.0836498886346817, "n_oracle_calls": 1475, "epoch_fa_scores": [-1.1990364789962769, -1.032578945159912, -0.9648452401161194, -1.0526952743530273, -1.1754204034805298, -1.0328662395477295, -1.1003310680389404, -1.4118260145187378, -0.9658793210983276, -1.5485048294067383, -1.2143688201904297, -1.4499866962432861, -0.9709082841873169, -1.077521800994873, -1.1511331796646118, -1.1001726388931274, -1.1448285579681396, -0.8991584181785583, -1.1510342359542847, -1.1606533527374268, -1.1997886896133423, -1.0485365390777588, -0.8429628610610962, -0.8281598687171936, -0.9111945629119873], "epoch_fa_smiles": ["CC(C)c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccc(F)cc2)CC1", "COC1CCC(N2CCN(C(=O)c3ccc(F)cc3)CC2)CC1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cc1", "Cc1cccnc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "O=C1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)CCN1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "C[NH+]1CCN(c2ccc(CNc3ccc(Cl)cc3)cc2)CC1", "C[NH+]1CCN(c2ccc(COc3ccc(F)cc3)cc2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(I)cc1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Cl)cc2)CC1", "Nc1ccccc1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(O)cc2)CC1", "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "O=C(Nc1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "Cc1cc(C)n(CC(=O)Nc2ccc(-c3ccccc3)cc2)n1", "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1cccc(Cl)c1", "O=C(O)c1ccc(C(=O)Nc2ccc(Br)c(F)c2)cc1", "O=C(Nc1ccc(Br)cn1)C1CC[NH+](CC(F)(F)F)CC1", "O=C(N[C@@H]1CC[NH+](C2CCCCC2)C1)c1cncc2[nH]cnc12", "Cc1ccccc1NC(=O)C1CCN(c2cccc(Cl)c2)CC1"], "t_gen": 17.418, "t_surrogate": 0.0, "t_oracle": 7.397, "t_ddpp": 0.0, "t_ensemble": 84.497, "n_attempted": 1975, "n_valid": 25, "cumulative_diffusion_passes": 1975, "cumulative_ddpp_steps": 0, "wall_sec": 2673.614, "elapsed_sec": 109.346} +{"epoch": 60, "f_star": -0.0836498886346817, "n_oracle_calls": 1500, "epoch_fa_scores": [-0.8860934972763062, -1.426156997680664, -1.371059775352478, -1.2563022375106812, -1.0279461145401, -0.8754752278327942, -1.1258741617202759, -1.3335535526275635, -1.0493754148483276, -1.3447997570037842, -1.5775717496871948, -1.6154143810272217, -0.9555981755256653, -1.0924347639083862, -1.191100001335144, -1.592883825302124, -1.1374410390853882, -0.9995839595794678, -1.4260890483856201, -0.8984716534614563, -1.164147138595581, -0.9362859129905701, -1.1842550039291382, -0.9995778799057007, -0.7197349071502686], "epoch_fa_smiles": ["O=C(c1ccc(Br)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "O=C(NC1CCN(c2ccccc2)CC1)[C@H]1CC12CCOCC2", "O=C(N[C@H]1CC12CCOCC2)N1CCC(c2ccccc2)CC1", "C[C@H](NC(=O)CC[NH+]1CCN(C)CC1)c1ccc(Cl)cc1", "Nc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "O=C(NC1CCN(c2ccc(Br)cc2)CC1)c1ccccc1F", "Cc1cc(Cl)ccc1C(=O)Nc1ccc(N2CCOCC2)cc1", "Oc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "O=C(Cc1ccc(Br)cc1)NCc1nc2ccccc2[nH]1", "C[C@@H](NC(=O)CC[NH+]1CCN(C)CC1)c1ccc(Cl)cc1", "COC(=O)[C@H]1CCCN(C(=O)NC2CCCCC2)C1", "COC(=O)N1CCC[C@H](C(=O)NC2CCCCC2)C1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(C(C)(C)C)cc1", "Nc1ccccc1C(=O)N[C@@H]1CCO[C@@H](c2ccc(F)cc2)C1", "CC(C)(C)c1ccc(NC(=O)c2cc(O)ccc2O)cc1", "COc1ccc(CNC(=O)c2ccn(C)n2)cc1", "Cc1cc(O)ccc1NC(=O)c1ccc(C(C)(C)C)cc1", "CC(C)(C)c1ccc(NC(=O)c2ccc(N)cc2F)cc1", "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1ncsc1C(=O)N1CCN(C(=O)CC2CCCC2)CC1", "Cc1ccc(N)cc1C(=O)N[C@H]1CCCN(c2ccccc2)C1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "Nc1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1", "C[C@H]1CCCCCN1C(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)cc1", "O=C(N[C@H]1CCCN(c2ccc(Cl)cc2)C1)c1ncccc1Cl"], "t_gen": 13.927, "t_surrogate": 0.0, "t_oracle": 7.825, "t_ddpp": 0.0, "t_ensemble": 86.513, "n_attempted": 2000, "n_valid": 25, "cumulative_diffusion_passes": 2000, "cumulative_ddpp_steps": 0, "wall_sec": 2781.915, "elapsed_sec": 108.3} +{"epoch": 61, "f_star": -0.0836498886346817, "n_oracle_calls": 1525, "epoch_fa_scores": [-1.001196265220642, -1.3237407207489014, -1.02731192111969, -1.3259166479110718, -1.3068201541900635, -1.1890355348587036, -1.327028751373291, -1.266186237335205, -1.2715246677398682, -1.0013678073883057, -1.5157628059387207, -1.2166019678115845, -0.9723977446556091, -1.0218250751495361, -1.1489956378936768, -1.2760398387908936, -0.7710028886795044, -1.0889757871627808, -1.1078728437423706, -0.9911437034606934, -0.9857845902442932, -1.0667377710342407, -0.9639954566955566, -1.1936774253845215, -1.5121495723724365], "epoch_fa_smiles": ["O=C(N[C@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1F", "O=C(c1cccs1)N1CC[NH+](Cc2cc3ccccc3o2)CC1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "O=C(c1cc2ccccc2o1)N1CC[NH+](Cc2ccco2)CC1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "Nc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(C[NH+]1CCN(c2ccccc2Cl)CC1)Nc1ccccc1", "O=C(Nc1ccc(I)cc1)c1ccc(N2CCNC2=O)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "O=C(c1ccsc1)N1CC[NH+](Cc2cc3ccccc3o2)CC1", "O=C(c1ccc(F)cc1Br)N1CCC(Cc2ccccc2)CC1", "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "O=C(Nc1ccc(I)cc1)c1ccc(N2CCCC2=O)cc1", "CC1CN(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "O=C(Nc1ncccc1Cl)[C@@H]1CCCN(c2ccc(F)cc2)C1", "O=C(c1cc2ccccc2s1)N1CC[NH+](C[C@H]2CCOC2)CC1", "Nc1cc(F)ccc1OC1CCN(C(=O)c2ccccc2)CC1", "O=C(c1ccc(F)cc1F)N1CCC(Cc2ccccc2)CC1", "Cc1cc(Br)ccc1C(=O)N1CCC(Cc2ccccc2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)nc1", "Cc1nc2ccc(C(=O)NC[C@@H]3CCC[NH+](C)C3)cc2[nH]1", "Cc1nc2ccc(C(=O)NC[C@H]3CCC[NH+](C)C3)cc2o1", "CC1CN(c2ccc(OCc3ccccc3)cc2)CC(C)O1"], "t_gen": 14.091, "t_surrogate": 0.0, "t_oracle": 7.811, "t_ddpp": 0.0, "t_ensemble": 85.359, "n_attempted": 2025, "n_valid": 25, "cumulative_diffusion_passes": 2025, "cumulative_ddpp_steps": 0, "wall_sec": 2889.212, "elapsed_sec": 107.297} +{"epoch": 62, "f_star": -0.0836498886346817, "n_oracle_calls": 1550, "epoch_fa_scores": [-1.04616379737854, -1.0869572162628174, -1.107418417930603, -1.3065590858459473, -1.5490474700927734, -1.358294129371643, -1.0506727695465088, -0.9701768755912781, -1.030796766281128, -1.3486891984939575, -1.106024980545044, -1.246314287185669, -1.2424602508544922, -1.1354172229766846, -1.324114203453064, -1.3324061632156372, -1.3400115966796875, -1.4498569965362549, -0.9637686014175415, -0.9373242259025574, -1.125181794166565, -1.1867197751998901, -1.378109097480774, -1.4353872537612915, -0.5920256972312927], "epoch_fa_smiles": ["C[C@@H]1C[NH2+]CCN1C(=O)c1ccc(Nc2ccc(F)cc2)cc1", "C[C@H]1CN(C(=O)Nc2ccc(F)cc2)CCN1c1ccccc1", "O=C(Nc1ccc2c(c1)CCC2)c1ccc(N2CCOCC2)cc1", "Cc1ccc2cc(C(=O)NCc3ccc(F)cc3)oc2c1", "CS(=O)(=O)CCNC(=O)c1ccc(N2CCOCC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NC1CCC(c2ccccc2)CC1)c1ccc2ncoc2c1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)cc1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Nc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "Oc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "[N-]c1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "O=C(NC1CCC(c2ccccc2)CC1)c1ccc2nn[nH]c2c1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "Cc1cc(NCc2ccc(-c3ccccc3)cc2)ccc1Cl", "Nc1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)cc1", "O=C(NCc1nc(-c2ccccc2)no1)C1=CCCCCC1", "O=C1Cc2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)ccc2N1"], "t_gen": 16.899, "t_surrogate": 0.0, "t_oracle": 9.849, "t_ddpp": 0.0, "t_ensemble": 94.819, "n_attempted": 2050, "n_valid": 25, "cumulative_diffusion_passes": 2050, "cumulative_ddpp_steps": 0, "wall_sec": 3010.815, "elapsed_sec": 121.602} +{"epoch": 63, "f_star": -0.0836498886346817, "n_oracle_calls": 1575, "epoch_fa_scores": [-1.0760855674743652, -1.293936848640442, -1.3061355352401733, -1.331329345703125, -1.0956511497497559, -1.1870778799057007, -1.0094267129898071, -0.7710549831390381, -1.4231864213943481, -0.8885877132415771, -1.2357906103134155, -0.9614234566688538, -1.01764714717865, -1.0926218032836914, -1.0237451791763306, -1.007666826248169, -1.708066463470459, -1.6589303016662598, -1.2028089761734009, -1.575395941734314, -1.5885590314865112, -1.5637156963348389, -1.668245553970337, -1.7866535186767578, -1.5342179536819458], "epoch_fa_smiles": ["Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)cn1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "C[C@H]1CCCN(C(=O)CNC(=O)c2cccc(F)c2)C1", "O=C([C@@H]1CC=CCC1)N1CCN(Cc2ccc(F)cc2)CC1", "CCc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "C[C@@H](c1cccc(O)c1)N1CCN(C(=O)c2ccccc2)CC1", "Cc1ccc(F)cc1NC(=O)N1CCN(c2ccccc2)CC1", "O=C(NCc1nc2ccc(Br)cc2[nH]1)c1ccc(F)cc1", "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "O=C(Nc1ccc(Cl)cc1F)[C@H]1CCCC[NH+]1C1CCOCC1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1Cl", "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1F", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)cc1", "O=C(NCc1cc2ccc(F)cc2[nH]1)c1ccc(F)cc1", "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCCC[C@H]1c1ccc(F)cc1", "CC(=O)Oc1ccc(OCc2ccccc2)cc1", "CC(=O)Nc1ccc(CNC2CCCCC2)cc1", "O=C(N[C@@H]1C[C@H]2CCC[NH+]21)[C@@H]1CC[C@H](c2ccccc2)C1", "CCN[C@H]1CCCN(c2ccccc2Cl)C1", "O=C(c1ccc(-c2ccccc2)cc1)N1CCCC1", "O=C(Nc1ccc(N2CCCCC2)cc1)C1=CCCC1", "NC(=O)c1ccc(N2CCCCC2)nc1", "O=C(OC1[CH]CCCC1)N1CCCCC1", "CNC(=O)N1CCc2ccc(C)cc21"], "t_gen": 17.326, "t_surrogate": 0.0, "t_oracle": 8.143, "t_ddpp": 0.0, "t_ensemble": 94.54, "n_attempted": 2075, "n_valid": 25, "cumulative_diffusion_passes": 2075, "cumulative_ddpp_steps": 0, "wall_sec": 3130.859, "elapsed_sec": 120.044} +{"epoch": 64, "f_star": -0.0836498886346817, "n_oracle_calls": 1600, "epoch_fa_scores": [-1.302078366279602, -1.1567596197128296, -1.2651689052581787, -1.1967017650604248, -1.3481680154800415, -1.5249924659729004, -0.24791714549064636, -0.9758685231208801, -0.8880809545516968, -1.0661896467208862, -1.3710089921951294, -1.3805571794509888, -1.060268759727478, -1.076890230178833, -1.0329185724258423, -1.2109140157699585, -1.389313817024231, -1.3711341619491577, -1.342084288597107, -0.8971090912818909, -1.2428759336471558, -1.5182030200958252, -1.1053111553192139, -0.8975823521614075, -1.0696139335632324], "epoch_fa_smiles": ["O=C(C1CC=CCC1)N1CCN(Cc2ccc(F)cc2)CC1", "O=C(c1ccc(Cl)cc1)N1CCC(C[NH+]2CCCCCC2)CC1", "Fc1ccc(CN2CCC(Nc3ccc(Br)cc3)CC2)cc1", "Fc1ccc(N2CCC(NCc3ccc(Cl)cc3)CC2)cc1", "O=C(c1ccc(F)cc1)N1CCC(C[NH+]2CCCCCC2)CC1", "C[C@@H]1C[NH+](Cc2ccc(C[NH+]3CCOCC3)cc2)C[C@H](C)O1", "Cc1cc(Br)c(Cl)cc1C(=O)N1CCN(c2ccc(C#N)cc2)CC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Cl", "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "Cc1ccoc1C(=O)NCc1ccc(N2CCCCC2)cc1", "Cc1occc1C(=O)NCc1ccc(N2CCCCC2)cc1", "CC(C)[NH+]1CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1", "Cc1scnc1C(=O)NCc1ccc(N2CCCCC2)cc1", "Fc1ccc(CNC2CCN(c3ccc(Br)cc3)CC2)cc1", "O=C(c1ccc(F)cc1)N1CCC(CN2CCCCCC2)CC1", "O=C(c1ccc(O)cc1)N1CCC(C[NH+]2CCCCCC2)CC1", "Cc1ccc(CN2CCC(Nc3ccc(Br)cc3)CC2)cc1", "Cc1ccc(N2CCC(NCc3ccc(O)cc3)CC2)cc1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(Br)cc2)CC1", "Cc1ncoc1C(=O)NCc1ccc(N2CCCCC2)cc1", "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1"], "t_gen": 17.447, "t_surrogate": 0.0, "t_oracle": 10.565, "t_ddpp": 0.0, "t_ensemble": 95.866, "n_attempted": 2100, "n_valid": 25, "cumulative_diffusion_passes": 2100, "cumulative_ddpp_steps": 0, "wall_sec": 3254.773, "elapsed_sec": 123.913} +{"epoch": 65, "f_star": -0.0836498886346817, "n_oracle_calls": 1625, "epoch_fa_scores": [-0.9769455194473267, -1.137772560119629, -1.0719609260559082, -1.0735002756118774, -1.129006028175354, -1.0820072889328003, -1.2191920280456543, -1.4320311546325684, -0.8885013461112976, -0.9651206135749817, -1.4400216341018677, -0.9990119934082031, -0.8525128364562988, -1.160467267036438, -1.1321744918823242, -1.0488189458847046, -1.0866363048553467, -1.1602915525436401, -1.1707689762115479, -1.2966346740722656, -1.0412523746490479, -1.0459446907043457, -1.1889104843139648, -1.2375988960266113, -1.228116512298584], "epoch_fa_smiles": ["O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1F", "Cc1ccc(C(=O)N2CCC(Nc3ccccc3)CC2)c(C)c1", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "O=C(NCc1ccc(O)c(F)c1)c1c[nH]c2ccccc12", "CN(C)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "O=C(NCC(=O)N1CCc2ccccc21)c1ccc(F)cc1", "O=C(Nc1ccccc1F)N1CCN(c2cccc(O)c2)CC1", "O=C(c1ccc(O)cc1)N1CCN(CCc2ccccc2)CC1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "O=C(NC1CCN(c2ccc(F)cc2F)CC1)c1ccccc1", "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(C)c1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "Cc1cc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)no1", "Cc1ccc([C@H]2CCC[C@H]2NC(=O)c2cc(C)on2)cc1", "Cc1ccc(Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)cc1", "Cc1ccc(Nc2ccc(C(=O)Nc3ccc(F)cc3)cc2)cc1", "O=C(Nc1ccc(Cl)cc1)c1ccc(Nc2ccc(F)cc2)cc1", "O=C(Nc1ccc(Nc2ccc(F)cc2)cc1)c1ccc(Cl)cc1", "Cc1ccc(Nc2ccc(NC(=O)c3ccc(N)cc3)cc2)cc1", "Cc1ccc(Nc2ccc(NC(=O)c3ccc(C)cc3)cc2)cc1", "Cc1ccc(C(=O)Nc2ccc(Nc3ccc(Cl)cc3)cc2)cc1"], "t_gen": 17.383, "t_surrogate": 0.0, "t_oracle": 7.639, "t_ddpp": 0.0, "t_ensemble": 93.3, "n_attempted": 2125, "n_valid": 25, "cumulative_diffusion_passes": 2125, "cumulative_ddpp_steps": 0, "wall_sec": 3373.132, "elapsed_sec": 118.359} +{"epoch": 66, "f_star": -0.0836498886346817, "n_oracle_calls": 1650, "epoch_fa_scores": [-1.464293360710144, -0.9721178412437439, -1.4314613342285156, -0.994763195514679, -1.0734174251556396, -1.1218711137771606, -1.1861720085144043, -1.1229112148284912, -1.3078469038009644, -1.3194886445999146, -1.3619211912155151, -1.2192286252975464, -1.437606692314148, -0.9704339504241943, -1.1357102394104004, -1.069512963294983, -1.4281551837921143, -1.3845938444137573, -1.2583459615707397, -1.414273738861084, -1.2643803358078003, -1.0277690887451172, -0.9721889495849609, -0.714357316493988, -1.004709005355835], "epoch_fa_smiles": ["CC(=O)Nc1ccc(C(=O)N2CCC3(CC2)CC3)cc1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3Br)CC2)cc1", "c1ccc(COc2ccc(-c3noc(C4CCCC4)n3)cc2)cc1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1O", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)c3cccs3)CC2)cc1", "O=C(c1ccc(O)cc1)N1CCN(C(=O)c2ccco2)CC1", "CC(C)C(C)(C)C(=O)NCCOc1ccc(Br)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "O=C(Nc1ccc(F)cc1)N1CCC[C@H](c2ccccc2F)C1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(O)c1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Br)cc1", "O=C(NCC1CCCCC1)Nc1ccc(I)nc1", "c1ccc(-c2noc(-c3ccc(OCC4CCCC4)cc3)n2)cc1", "c1ccc(-c2noc(COc3ccc(C4CCCC4)cc3)n2)cc1", "c1ccc(-c2ccc(OCc3nc(C4CCCC4)no3)cc2)cc1", "c1ccc(COc2ccc(-c3nc(C4CCCC4)no3)cc2)cc1", "Cc1ccccc1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "O=C(N[C@H]1CCCN(c2ccccc2F)C1)c1ccc(F)cc1", "O=C(NCc1ccc(F)c(Br)c1)c1ccc2ncsc2c1", "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(Cl)cc1"], "t_gen": 18.23, "t_surrogate": 0.0, "t_oracle": 8.485, "t_ddpp": 0.0, "t_ensemble": 93.662, "n_attempted": 2150, "n_valid": 25, "cumulative_diffusion_passes": 2150, "cumulative_ddpp_steps": 0, "wall_sec": 3493.547, "elapsed_sec": 120.414} +{"epoch": 67, "f_star": -0.0836498886346817, "n_oracle_calls": 1675, "epoch_fa_scores": [-0.42102888226509094, -0.9734857082366943, -0.7517421841621399, -1.3127126693725586, -1.4984848499298096, -1.4261852502822876, -0.9467640519142151, -1.1780871152877808, -0.8954850435256958, -1.159433126449585, -1.048811912536621, -0.9573429226875305, -1.6684373617172241, -1.241476058959961, -1.1639761924743652, -1.0673463344573975, -0.896096408367157, -0.9979148507118225, -0.9441921710968018, -1.0736212730407715, -1.2488771677017212, -1.312265396118164, -0.9212985634803772, -0.9425459504127502, -0.9448618292808533], "epoch_fa_smiles": ["O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "Cc1nc2ccc(C(=O)NCc3ccc(Cl)cc3)cc2[nH]1", "Fc1cc(Cl)ccc1Cc1nc(Cc2ccc(Cl)cc2)no1", "Cc1ccc(C[NH2+]C2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(CN2CCN(Cc3ccc(O)cc3)CC2)cc1", "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "O=C(c1ccccc1O)N1CCC(Oc2ccc(F)cc2)CC1", "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccc2)CC1", "Cc1cc(O)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(F)c1", "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2s1", "CC(C)COc1ccc(NCc2ccccc2)cc1", "CC(=O)N1CCC(NC(=O)c2ccc(C)c(C)c2)CC1", "C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "CC(=O)N1CCC(NC(=O)c2ccc(Br)c(C)c2)CC1", "O=C(Nc1ccccc1Br)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(NC(=O)COc2ccc(Br)cc2C)c(C)c1", "CC(=O)N1CCC(NC(=O)c2ccc(F)c(Br)c2)CC1", "CC(=O)N1CCC(NC(=O)c2ccc(C)c(N)c2)CC1", "O=C(Nc1ccc(F)cc1)c1ccc(N2CCNC2=O)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(I)c1", "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(F)cc1F", "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(F)ccc1Br"], "t_gen": 16.05, "t_surrogate": 0.0, "t_oracle": 7.975, "t_ddpp": 0.0, "t_ensemble": 95.607, "n_attempted": 2175, "n_valid": 25, "cumulative_diffusion_passes": 2175, "cumulative_ddpp_steps": 0, "wall_sec": 3613.226, "elapsed_sec": 119.678} +{"epoch": 68, "f_star": -0.0836498886346817, "n_oracle_calls": 1700, "epoch_fa_scores": [-0.8166671991348267, -0.34491947293281555, -0.4182981252670288, -0.3303435146808624, -1.4268378019332886, -1.3312441110610962, -1.2820113897323608, -1.1338053941726685, -1.606256127357483, -1.028557538986206, -0.9618271589279175, -1.1436554193496704, -1.1108438968658447, -1.1318113803863525, -1.1618261337280273, -1.542441964149475, -1.6243637800216675, -0.3485866189002991, -0.6589708924293518, -1.1913135051727295, -1.1017898321151733, -1.2163290977478027, -0.9210278987884521, -1.120582938194275, -1.2556302547454834], "epoch_fa_smiles": ["O=C(C1CCOCC1)N1CCC[C@H](Cc2ccc(Br)cc2Cl)C1", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(F)c2)CC1", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(c1ccc(F)c(Br)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "CC(=O)Nc1ccc(C(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1", "C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc(N)cc2)C1", "CC(=O)N1CCN(C(=O)c2ccc(-c3ccccc3)o2)CC1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "c1ccc(C[NH+]2CCC3(CC2)C[NH+](Cc2ccon2)C3)cc1", "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "O=C(c1ccc(O)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(N)cc3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "O=C(NCc1ccccc1)Nc1ccc(Br)cn1", "O=C(NCc1ccccc1)Nc1ccc(Cl)cc1", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", "O=C(c1ccc(O)c(O)c1)N1CCN(c2ccc(F)c(F)c2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "Cc1ccc(C(=O)Nc2ccc(C3CCOCC3)cc2)c(F)c1", "Cc1ccc(C(=O)N2CCC(Oc3ccccc3C)CC2)cc1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(O)cc1F)c1ccc(-c2ccccc2)cc1", "Fc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1F"], "t_gen": 15.256, "t_surrogate": 0.0, "t_oracle": 8.299, "t_ddpp": 0.0, "t_ensemble": 95.345, "n_attempted": 2200, "n_valid": 25, "cumulative_diffusion_passes": 2200, "cumulative_ddpp_steps": 0, "wall_sec": 3732.164, "elapsed_sec": 118.937} +{"epoch": 69, "f_star": -0.0836498886346817, "n_oracle_calls": 1722, "epoch_fa_scores": [-1.2570736408233643, -1.295297622680664, -1.038346290588379, -1.4587507247924805, -1.2059885263442993, -1.187214732170105, -1.1524195671081543, -1.1999505758285522, -1.1408939361572266, -1.3662371635437012, -1.007959008216858, -1.1957720518112183, -1.2127588987350464, -1.5188629627227783, -1.0959736108779907, -1.2986053228378296, -1.5806580781936646, -1.482475996017456, -1.1012349128723145, -1.5064936876296997, -1.5666288137435913, -1.0042165517807007], "epoch_fa_smiles": ["c1ccc(C[NH+]2CCC(c3nc(-c4ccccc4)no3)CC2)cc1", "Cc1ccc(C[NH+]2CCN(C(=O)c3ccccc3C)CC2)cc1", "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "C[C@@H](C(=O)NC1CCN(c2ccccc2)CC1)[NH+]1CCCCC1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(NC1CCCCCC1)N1CCN(c2ccc(F)cc2)CC1", "O=C([C@@H]1C[C@H]1c1ccccc1)N1CCC(c2ccccc2)CC1", "CN1CC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "Cc1ccc(NC(=O)NCCc2ccc(Cl)cc2)cc1F", "C[NH+]1CCC[C@@H](C(=O)NCc2ccc(-c3ccccc3)cc2)C1", "O=C(N[C@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1F", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "C[C@@H]1C[C@H](C)CN(C(=O)Nc2ccc(C(=O)[O-])cc2)C1", "CC(=O)Nc1ccc(CNCc2ccccc2F)cc1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(C2CCOCC2)cc1", "COc1ccc(C(=O)Nc2ccc3c(c2)C[C@H](C)O3)cc1", "O=C(NC[C@H]1CC[NH+](CCCF)C1)N1CCCCCC1", "O=C(Cc1ccccc1)Nc1ccc(N2CCNC2=O)cc1", "Cc1cc(C(=O)N2CCN(C(=O)C3CCCCC3)CC2)no1", "O=C(C[C@@H]1CCCO1)N[C@H]1CCO[C@H]1c1ccc(F)cc1", "O=C(Cc1ccc(F)cc1)NC[C@@H](O)Cc1ccccc1", "Cc1nc2ccc(NCc3ccc(C(N)=O)cc3)cc2[nH]1"], "t_gen": 16.441, "t_surrogate": 0.0, "t_oracle": 9.133, "t_ddpp": 0.0, "t_ensemble": 95.243, "n_attempted": 2225, "n_valid": 22, "cumulative_diffusion_passes": 2225, "cumulative_ddpp_steps": 0, "wall_sec": 3853.018, "elapsed_sec": 120.853} +{"epoch": 70, "f_star": -0.0836498886346817, "n_oracle_calls": 1747, "epoch_fa_scores": [-1.4586520195007324, -0.9898350834846497, -1.3370561599731445, -1.0191397666931152, -1.0844807624816895, -1.0562121868133545, -1.0592081546783447, -0.981239914894104, -1.3300073146820068, -0.9686159491539001, -1.1635494232177734, -1.512123465538025, -1.3161414861679077, -1.3414392471313477, -1.2110422849655151, -0.8543156385421753, -0.857424795627594, -0.8617976903915405, -1.670384407043457, -1.7268091440200806, -1.7277867794036865, -1.753998875617981, -1.797690749168396, -1.9995479583740234, -1.795124888420105], "epoch_fa_smiles": ["O=C1CN(C(=O)Nc2ccc(C3CCCCC3)cc2)CCN1", "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Fc1ccc(CN2CCN(Cc3ccccc3)CC2)cc1F", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "Nc1ccc(C(=O)NC2CC(c3ccc(Cl)cc3)C2)cc1", "C[NH+]1CCC[C@@H](CNC(=O)N2CCc3cc(F)ccc32)C1", "CC(C)(C)C(=O)NC1CCN(C(=O)c2ccc[nH]2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccc(F)cc2)CC1", "COc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1", "O=C1N(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "Fc1ccc(C[C@H]2CCC[NH+](Cc3ccc(Cl)cc3)C2)cc1", "Cn1ccc(C(=O)N[C@@]2(C)CC[NH+](CC3CCCCC3)C2)n1", "C[C@@]1([NH+]2CCCC2)CCN(C(=O)Nc2ccc(Br)cc2)C1", "O=C(c1ccc(Cl)cc1Br)N1CCN(Cc2ccccc2)CC1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "Nc1cc(F)ccc1NC(=O)c1ccc(C(F)(F)F)cc1", "C[C@H]1CN(CCO)CC[C@H]1Cc1ccccc1", "O=C(O)C1CCN(c2ccccc2)CC1", "CN1CCN(C(=O)c2ccccc2)CC1", "CC1([NH+]2CCCC2)CN(C(N)=O)C1", "O=CN1CCN(Cc2ccccc2)CC1", "NC(=O)c1ccccc1", "CCC[N+]1(CCCC(C)OC(C)=O)CCC1"], "t_gen": 18.544, "t_surrogate": 0.0, "t_oracle": 8.318, "t_ddpp": 0.0, "t_ensemble": 93.404, "n_attempted": 2250, "n_valid": 25, "cumulative_diffusion_passes": 2250, "cumulative_ddpp_steps": 0, "wall_sec": 3973.319, "elapsed_sec": 120.301} +{"epoch": 71, "f_star": -0.0836498886346817, "n_oracle_calls": 1772, "epoch_fa_scores": [-1.03831148147583, -1.3406397104263306, -1.3246605396270752, -1.0846195220947266, -1.1219419240951538, -1.1622682809829712, -1.1323459148406982, -1.093092918395996, -0.8803907632827759, -1.3508121967315674, -1.2316527366638184, -1.0331906080245972, -1.238543152809143, -1.250179409980774, -1.383773922920227, -1.0224030017852783, -0.9600784778594971, -0.9448027610778809, -0.9717540740966797, -1.230781078338623, -1.0501594543457031, -1.131402611732483, -0.9842091202735901, -1.1546237468719482, -1.0773720741271973], "epoch_fa_smiles": ["Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Cl)cc2)cn1", "C[C@H]1CN(Cc2ccc(Cl)cc2)CC[NH+]1CC1CCOCC1", "C[C@H]1CN(Cc2ccc(F)cc2)CC[NH+]1CC1CCOCC1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "Cn1ccc(C(=O)N[C@H]2CCC[C@H]2c2ccc(F)cc2)n1", "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1", "O=C(N[C@@H]1CCCC[C@H]1F)N1CCN(c2ccc(F)cc2)CC1", "C[C@@H]1C[NH+](CC2CCOCC2)CCN1Cc1ccc(F)cc1", "C[C@H]1CN(Cc2ccc(Br)cc2)CC[NH+]1CC1CCOCC1", "Cc1ccc(N2CCN(C(=O)N[C@H]3CCCC[C@@H]3C)CC2)cc1", "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1CC1CCOCC1", "C[C@@H]1CN(CC2CCOCC2)CC[NH+]1Cc1ccc(Br)cc1", "Cc1ccc(C(=O)N[C@H]2CCO[C@H]2c2cnn(C)c2)cc1", "O=C(CSc1nc2ccccc2s1)Nc1ccc(F)cc1", "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "C[NH+]1CCC(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)CC1", "Cc1ccccc1C[NH+]1CCN(C(=O)[C@@H]2CCO[C@@H](C)C2)CC1", "C[NH+]1CCC[C@@H](C(=O)N2CC[NH+](Cc3ccccc3F)CC2)C1", "Cc1ccc(CC(=O)NCc2nc3ccccc3s2)cc1", "C[NH+]1CCC[C@H](C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)C1", "C[C@H]1C[C@H](C(=O)N2CC[NH+](Cc3ccccc3F)CC2)CCO1", "C[C@H]1C[C@@H](C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)CCO1"], "t_gen": 16.376, "t_surrogate": 0.0, "t_oracle": 10.516, "t_ddpp": 0.0, "t_ensemble": 97.23, "n_attempted": 2275, "n_valid": 25, "cumulative_diffusion_passes": 2275, "cumulative_ddpp_steps": 0, "wall_sec": 4097.481, "elapsed_sec": 124.161} +{"epoch": 72, "f_star": -0.0836498886346817, "n_oracle_calls": 1796, "epoch_fa_scores": [-1.0071704387664795, -1.0614330768585205, -1.1069742441177368, -1.095579981803894, -1.0776399374008179, -0.9506252408027649, -1.0636365413665771, -1.1880565881729126, -1.0317171812057495, -1.2735363245010376, -1.1905981302261353, -1.5523531436920166, -1.6185342073440552, -1.0005325078964233, -1.373391032218933, -0.9446043968200684, -1.0387016534805298, -1.3067513704299927, -1.5671204328536987, -1.5436345338821411, -1.5174816846847534, -1.5162739753723145, -1.6248940229415894, -1.6215494871139526], "epoch_fa_smiles": ["C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(NC(=O)C2CCN(c3ccc(F)cc3)CC2)cc1", "Cc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "Nc1ccccc1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "O=C(c1ccccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "O=S(=O)(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1", "Cc1cc(C)c(NC(=O)COc2ccc(Cl)cc2)cc1C", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "O=S(=O)(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "CCCc1ccc(NC(=O)N2CCN(CC)CC2)cc1", "CCC[NH+]1CCN(C(=O)Nc2ccc(OC)cc2)CC1", "O=C(Nc1ccc(F)cc1)N1CCC(c2ccc(F)cc2)CC1", "C[C@@H]1CN(c2ccc(NC(=O)Cc3ccccc3)cc2)C[C@@H](C)O1", "O=C(Nc1ccc(Br)cc1)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "C[C@@H]1CN(C(=O)CNc2ccc(-c3ccccc3)cc2)C[C@@H](C)O1", "CCCN1CCN(C(=O)Nc2ccc(OC)cc2)CC1", "CCCNC(=O)N1CCN(c2ccc(OC)cc2)CC1", "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "COc1ccc(CNC(=O)c2ccc(Br)[nH]2)cc1", "COc1ccc(CNC(=O)c2ccc(C)[nH]2)cc1", "COc1ccc(CNC(=O)c2c[nH+]c(C)[nH]2)cc1"], "t_gen": 17.859, "t_surrogate": 0.0, "t_oracle": 7.327, "t_ddpp": 0.0, "t_ensemble": 109.611, "n_attempted": 2300, "n_valid": 24, "cumulative_diffusion_passes": 2300, "cumulative_ddpp_steps": 0, "wall_sec": 4232.316, "elapsed_sec": 134.834} +{"epoch": 73, "f_star": -0.0836498886346817, "n_oracle_calls": 1821, "epoch_fa_scores": [-1.2453821897506714, -0.7218676209449768, -1.5577195882797241, -0.9396376609802246, -0.8194183707237244, -0.8559750914573669, -1.1153990030288696, -1.2355648279190063, -0.9894128441810608, -1.1239352226257324, -0.7935441732406616, -0.6432695984840393, -0.7245997786521912, -1.3890361785888672, -1.3951773643493652, -1.5881879329681396, -1.5655301809310913, -1.3218351602554321, -1.1257587671279907, -1.5846836566925049, -1.587307333946228, -1.102292776107788, -1.165795087814331, -0.9305601119995117, -1.0077797174453735], "epoch_fa_smiles": ["c1ccc(CN2CCN(c3nnnn3-c3ccccc3)CC2)cc1", "Cc1cc(Cl)ccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "Nc1ccc(CNC(=O)N2CCOC3(CCCC3)C2)cc1", "C[C@H]1CCCC[C@@H]1NC(=O)N1CCC(c2ccc(F)cc2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)c(Cl)c1", "Cc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)c(C)c1", "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1O", "c1cc(N2CC[NH+](CC3CCOCC3)CC2)ccc1-c1nn[n-]n1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2F)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)c(F)c1", "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccc(F)cc2)CC1", "O=C(Nc1ccc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "Cc1ccccc1OCC(=O)N1CCN(c2ccccc2)CC1", "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "CC[C@@H]1CCCN(C(=O)NCc2cc(C)on2)C1", "O=C(NC[C@H]1CCCO1)c1ccc(-n2cccn2)cc1", "O=C(Cc1ccccc1Br)NC1CCN(c2ccccc2)CC1", "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2)c(F)c1", "CC[C@H]1CCCN(C(=O)NCc2cc(C)on2)C1", "CC[NH+]1CCC[C@@H](C(=O)NCc2cc(C)on2)C1", "Cc1ccc(F)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cc1", "Cc1cc(N)ccc1NC(=O)c1ccc(N2CCCCC2)cc1"], "t_gen": 15.462, "t_surrogate": 0.0, "t_oracle": 7.441, "t_ddpp": 0.0, "t_ensemble": 107.69, "n_attempted": 2325, "n_valid": 25, "cumulative_diffusion_passes": 2325, "cumulative_ddpp_steps": 0, "wall_sec": 4362.947, "elapsed_sec": 130.631} +{"epoch": 74, "f_star": -0.0836498886346817, "n_oracle_calls": 1846, "epoch_fa_scores": [-0.90045166015625, -1.2915260791778564, -1.0116134881973267, -0.9786521196365356, -1.1058186292648315, -1.1914432048797607, -1.3645637035369873, -1.0708001852035522, -0.804705798625946, -1.5225945711135864, -0.9753155708312988, -1.0204685926437378, -1.450821876525879, -1.0851892232894897, -1.4283603429794312, -1.157727837562561, -0.9978998899459839, -1.6382447481155396, -1.049458622932434, -1.0729668140411377, -1.0923413038253784, -1.0496033430099487, -1.0964769124984741, -1.2344799041748047, -1.4570482969284058], "epoch_fa_smiles": ["CC[NH+]1CCCC[C@H]1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Fc1ccc(C[NH+]2CCN(Cc3cccc(F)c3)CC2)cc1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Nc1cc(F)ccc1C(=O)Nc1ccc(N2CCCCC2)cc1", "Cc1cc(N)ccc1NC(=O)c1ccc(-c2ccccc2)cc1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Fc1ccc(C[NH+]2CCC(Oc3ccc(F)cc3)CC2)cc1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)cc1", "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Nc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "Cc1ccc(CNC(=O)c2ccc3nc(C)[nH]c3c2)cc1", "Oc1ccc(CN2CC[NH+](Cc3cccc(Br)c3)CC2)cc1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "Fc1ccc(CN2CC[NH+](Cc3cccc(F)c3)CC2)cc1", "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Cl)cc2)CC1", "O=C(O)c1ccc(CSCc2ccccc2)cc1", "Cc1nc2cc(C(=O)NCc3ccc(F)cc3)ccc2[nH]1", "Cc1nc(CNC(=O)N2CCC(c3ccccc3)CC2)cs1", "Cc1ncc(CNC(=O)N2CCC(c3ccccc3)CC2)s1", "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(N)c1", "Cc1ccc(NC(=O)c2ccc(N3CCCCC3)cc2)c(C)c1", "Cc1ccc(CNC(=O)N2CCC(c3ccccc3)CC2)s1", "Cc1ccc(CNC(=O)N2CCC(c3ccccc3)CC2)o1"], "t_gen": 17.135, "t_surrogate": 0.0, "t_oracle": 7.456, "t_ddpp": 0.0, "t_ensemble": 104.36, "n_attempted": 2350, "n_valid": 25, "cumulative_diffusion_passes": 2350, "cumulative_ddpp_steps": 0, "wall_sec": 4491.937, "elapsed_sec": 128.99} +{"epoch": 75, "f_star": -0.0836498886346817, "n_oracle_calls": 1871, "epoch_fa_scores": [-0.924496591091156, -0.5154010057449341, -0.743213951587677, -0.5943468809127808, -1.192664384841919, -1.5077381134033203, -0.9180634617805481, -1.5903270244598389, -1.147118091583252, -0.7220283150672913, -1.2365919351577759, -1.3528239727020264, -1.277740240097046, -1.1990039348602295, -1.5061794519424438, -1.5058876276016235, -1.5047394037246704, -1.5044118165969849, -1.2835273742675781, -1.2751437425613403, -1.3255106210708618, -1.3143084049224854, -1.4990442991256714, -0.960126519203186, -1.1621177196502686], "epoch_fa_smiles": ["Cc1ccc(Cc2noc([C@@H](C)c3ccc(Br)cc3)n2)cc1", "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2Cl)CC1", "Cc1cc(O)ccc1N1CCN(C(=O)c2ccc3c(c2)OCCO3)CC1", "Cc1cc(Cl)ccc1C(=O)N1CCN(c2ccc3c(c2)OCCO3)CC1", "Cc1ccc(NC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)cc1", "O=C(NCc1ccccc1)c1ccc(N2CCOCC2)nc1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "CCc1ccc(CNC(=O)c2ccn(C)n2)cc1", "O=C(c1ccc(F)cc1)N1CC[NH+](Cc2ccccc2F)CC1", "Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c(C)c1", "Cc1ccc(NC(=O)c2ccc(N3CCCC3=O)cc2)cc1", "Oc1ccc(C[NH+]2CCC(Oc3ccc(Br)cc3)CC2)cc1", "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(Cl)cc1", "Clc1ccc(CN2CCC(Oc3ccc(Cl)cc3)CC2)cc1", "C[C@@H]1CN(c2ccc(CNc3ccccc3)cc2)C[C@H](C)O1", "C[C@@H]1CN(c2ccc(NCc3ccccc3)cc2)C[C@@H](C)O1", "C[C@H]1CN(c2ccc(CNc3ccccc3)cc2)C[C@H](C)O1", "C[C@@H]1CN(c2ccc(CNc3ccccc3)cc2)C[C@@H](C)O1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "Cc1ccc(-c2ccc(NCc3ccc(N)cc3)cc2)cc1", "Nc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "O=C(NCC1CCCCC1)Nc1ccc(I)cc1", "O=C(Nc1ccccc1F)[C@H]1CCCN(c2ccc(F)cc2)C1", "COc1ccc(C(=O)N2CCC(c3ccc(O)cc3)CC2)cc1"], "t_gen": 13.173, "t_surrogate": 0.0, "t_oracle": 7.209, "t_ddpp": 0.0, "t_ensemble": 70.939, "n_attempted": 2375, "n_valid": 25, "cumulative_diffusion_passes": 2375, "cumulative_ddpp_steps": 0, "wall_sec": 4583.295, "elapsed_sec": 91.357} +{"epoch": 76, "f_star": -0.0836498886346817, "n_oracle_calls": 1896, "epoch_fa_scores": [-0.9682576060295105, -1.4513704776763916, -0.9617137908935547, -1.0508464574813843, -0.9340314865112305, -0.9348064661026001, -1.0721862316131592, -1.1035218238830566, -1.2056879997253418, -1.2399437427520752, -1.353567123413086, -1.4712311029434204, -1.0326532125473022, -1.4749083518981934, -1.4474292993545532, -1.1006463766098022, -1.5755133628845215, -0.9613722562789917, -1.1199010610580444, -1.2020615339279175, -5.0, -1.387632131576538, -1.5394433736801147, -1.4455815553665161, -1.780113935470581], "epoch_fa_smiles": ["O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1Br", "C[C@@H]1CN(C(=O)Nc2ccc(C(=O)[O-])cc2)C[C@@H](C)O1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1ccccc1F", "Cn1cc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Br)cc2)cn1", "C[C@@H]1C[NH2+]CC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "[NH3+][C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2ccc(F)cc2)cc1", "O=C(Nc1ccc(O)cc1F)N1CCC(c2ccccc2)CC1", "Cc1ccc(N2CCC(NC(=O)c3ccccc3C)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(C[NH+]1CC[NH+]2CCC[C@H]2C1)NCc1ccc(Br)cc1", "O=C(O)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1", "O=C(O)C1CCN(C(=O)COc2ccc(F)cc2)CC1", "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "Cc1ccc(NC(=O)c2ccc(N3CCOC3=O)cc2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cn1", "COc1ccc(CNC(=O)c2ccc(C)s2)cc1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3I)cc2)CC1", "Cc1ccc([C@@H](CO)[NH2+][C@@H]2CCCC[C@H]2c2ccc(F)cc2)cc1", "O=C(Nc1ccc(O)cc1O)N1CCN(c2ccccc2)CC1", "O=C1Nc2ccc(cc2)[C@@H]2CCC[C@@H]12", "COc1ccc(N2CCC(NC(=O)c3ccccc3)CC2)cc1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccccc1", "O=C(C[C@@H]1CC[NH+]2CCC[C@H]2C1)NCc1ccc(O)cc1", "CCc1ccc(N2CCCCC2)cc1"], "t_gen": 15.35, "t_surrogate": 0.0, "t_oracle": 8.374, "t_ddpp": 0.0, "t_ensemble": 78.979, "n_attempted": 2400, "n_valid": 25, "cumulative_diffusion_passes": 2400, "cumulative_ddpp_steps": 0, "wall_sec": 4686.034, "elapsed_sec": 102.739} +{"epoch": 77, "f_star": -0.0836498886346817, "n_oracle_calls": 1920, "epoch_fa_scores": [-1.3337868452072144, -0.9439598321914673, -1.1218591928482056, -1.0383472442626953, -0.9874356389045715, -1.3984906673431396, -1.3339920043945312, -1.1862053871154785, -1.5062633752822876, -1.3702259063720703, -1.4541500806808472, -1.1334847211837769, -0.8499042987823486, -1.3267314434051514, -1.050439476966858, -1.605694055557251, -1.2234190702438354, -1.5059996843338013, -1.486507534980774, -1.476988673210144, -1.0794272422790527, -0.9202448725700378, -1.1101332902908325, -1.0420567989349365], "epoch_fa_smiles": ["O=C1CCC(C(=O)N[C@H]2CCCN(c3ccccc3)C2)CC1", "Cc1nc2ccc(C(=O)NCc3ccc(F)cc3)cc2[nH]1", "CN1CC[C@H](NC(=O)c2ccc(N3CCCCC3)cc2)C1=O", "Cc1ccn2cc(C(=O)NCc3ccc(I)cc3)[nH+]c2c1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1ccc(F)cc1", "O=C(Nc1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1", "CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "O=C(Nc1ccccc1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C(Nc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1", "Cc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1", "NS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1", "C[NH+]1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1", "O=C(NCc1ccccc1)N1CCC[C@@H](c2ccc(Cl)cc2)C1", "Cc1cc(CNC(=O)c2cc3cnccc3o2)ccc1F", "COc1ccc(CNC(=O)c2cc(C)on2)cc1", "O=C(NC1CC[NH+](Cc2ccc(Br)cc2)CC1)c1ccccc1", "CC(C)c1ccc(NC(=O)CN=C(O)Nc2ccccc2)cc1", "Cc1ccccc1CC(=O)NC1CCN(c2ccccc2)CC1", "O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H](O)c1ccccc1", "C[C@@H](c1ccccc1)N1CCN(C(=O)c2ccc(F)cc2)CC1", "O=C(N[C@H]1CCN(c2cccs2)C1)c1ccc(F)c(F)c1", "Cn1cnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)c1", "CC1(C)CC[C@@H]1C(=O)N[C@@H]1CCO[C@H]1c1ccc(Br)cc1"], "t_gen": 12.006, "t_surrogate": 0.0, "t_oracle": 6.225, "t_ddpp": 0.0, "t_ensemble": 75.185, "n_attempted": 2425, "n_valid": 24, "cumulative_diffusion_passes": 2425, "cumulative_ddpp_steps": 0, "wall_sec": 4779.487, "elapsed_sec": 93.453} +{"epoch": 78, "f_star": -0.0836498886346817, "n_oracle_calls": 1945, "epoch_fa_scores": [-0.9549261927604675, -1.3417184352874756, -1.1040172576904297, -1.36770498752594, -1.3868346214294434, -1.0579650402069092, -0.9954941272735596, -0.9829465746879578, -1.086503505706787, -1.160126805305481, -1.2137837409973145, -1.266880989074707, -1.400463581085205, -1.1248888969421387, -1.2654865980148315, -1.2157551050186157, -1.3900678157806396, -1.4187400341033936, -1.197104573249817, -1.2563526630401611, -1.1659187078475952, -1.0593180656433105, -1.2399078607559204, -1.2108441591262817, -1.1035704612731934], "epoch_fa_smiles": ["O=C(c1ccccc1F)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Cc1cc(C(=O)N[C@H]2CCCN(c3ccc(Cl)cc3)C2)no1", "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1cc(C(=O)N[C@H]2CCCN(c3ccc(F)cc3)C2)no1", "COc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(Nc2ccc(C(=O)N3CCCCC3)cc2)c(Cl)c1", "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)no1", "Cc1cc(C(=O)N[C@H]2CCC[C@@H](c3ccc(F)cc3)C2)no1", "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCOCC2)cc1", "CC(C)c1nc(CNC(=O)[C@@H]2CCCC[NH2+]2)cs1", "CC(C)c1nc(CNC(=O)[C@H]2CCCCO2)cs1", "CC(C)c1nc(CNC(=O)[C@@H]2CCCCS2)cs1", "O=C(COc1ccc(Cl)cc1)N1CCC[C@H](c2ccccc2)C1", "O=C(COc1ccc(Cl)cc1)N1CCCC(c2ccccc2)C1", "O=C(COc1ccc(Br)cc1)N1CCC[C@H](c2ccccc2)C1", "Cc1ccc(OCC(=O)N2CCC[C@H](c3ccccc3)C2)cc1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(O)c1ccc(NC(=O)c2ccc(F)c(O)c2)cc1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1cccc(F)c1", "O=C(NCc1ccc(O)cc1)c1cc2cc(Br)ccc2[nH]1", "Cc1cccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)c1", "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "O=C(Nc1ccc(Cc2ccccc2)cc1)c1ccc2[nH]ncc2c1"], "t_gen": 15.091, "t_surrogate": 0.0, "t_oracle": 6.311, "t_ddpp": 0.0, "t_ensemble": 74.877, "n_attempted": 2450, "n_valid": 25, "cumulative_diffusion_passes": 2450, "cumulative_ddpp_steps": 0, "wall_sec": 4875.803, "elapsed_sec": 96.316} +{"epoch": 79, "f_star": -0.0836498886346817, "n_oracle_calls": 1970, "epoch_fa_scores": [-0.4652690291404724, -1.0319619178771973, -0.8340941667556763, -1.0151506662368774, -1.0305140018463135, -1.0148710012435913, -1.3080612421035767, -1.3059122562408447, -0.9102120399475098, -1.0979690551757812, -1.0560890436172485, -1.1572086811065674, -0.8761940598487854, -1.2796550989151, -0.869863748550415, -0.9747112393379211, -1.1585839986801147, -1.6904696226119995, -1.6734790802001953, -1.063141107559204, -0.9459970593452454, -1.2631630897521973, -1.1543809175491333, -0.959307849407196, -1.1906278133392334], "epoch_fa_smiles": ["Cc1cc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)ccc1F", "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc(C#N)cc1", "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc2[nH]cnc2c1", "CC[NH+]1CCC[C@@H]1C(=O)Nc1ccc(-c2nn[n-]n2)cc1", "C[NH+]1CCCC[C@H]1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1", "CC[NH+]1CCC[C@H]1C(=O)Nc1ccc(-c2nn[n-]n2)cc1", "Oc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1Cl", "CN1CCN(c2ccc(NCc3ccc(N)cc3)cc2)CC1", "C[C@H]1CN(c2ccccc2)CCN1C(=O)Nc1ccc2[nH]ccc2c1", "C[NH+]1CCCC[C@H]1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3)cc2)c(F)c1", "O=C([C@H]1CCCC[C@@H]1O)N1CCC(Oc2ccc(F)cc2)CC1", "C[C@@]1(C(=O)[O-])CCN(C(=O)Nc2ccc(Cl)cc2Cl)C1", "CN1CCN(c2ccc(OCc3ccc(Cl)cc3)cc2)CC1", "Cc1nc2ccc(C(=O)NC[C@@H]3CCC[NH+](C)C3)cc2s1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)cc1F", "Cc1ccc(NC(=O)N2CCC[C@H](N3CCCC3=O)C2)cc1", "O=C(O)c1ccc(COCc2ccccc2)cc1", "O=C(O)c1ccc(CNCc2ccccc2)cc1", "C[C@H]1CCCC[C@H]1C(=O)N1CCC(Oc2ccc(F)cc2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "CN1CCN(c2ccc(CNc3ccc(F)cc3)cc2)CC1", "Cc1cc(C(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)n[nH]1", "Nc1ccc(NC(=O)c2cccc(-c3ccccc3)c2)c(Br)c1", "O=C(Cc1ccc(I)cc1)NCc1nc2ccccc2o1"], "t_gen": 12.904, "t_surrogate": 0.0, "t_oracle": 6.917, "t_ddpp": 0.0, "t_ensemble": 75.455, "n_attempted": 2475, "n_valid": 25, "cumulative_diffusion_passes": 2475, "cumulative_ddpp_steps": 0, "wall_sec": 4971.122, "elapsed_sec": 95.318} +{"epoch": 80, "f_star": -0.0836498886346817, "n_oracle_calls": 1987, "epoch_fa_scores": [-1.0392239093780518, -0.9948292374610901, -1.1499489545822144, -0.9522427320480347, -0.933414101600647, -1.0226709842681885, -1.031710147857666, -0.8812680244445801, -1.1403844356536865, -0.8998681902885437, -1.4760271310806274, -1.2726963758468628, -1.1726070642471313, -1.0077481269836426, -0.9902734160423279, -1.2023284435272217, -1.1280936002731323], "epoch_fa_smiles": ["CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1", "Cc1ccccc1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Nc1ccccc1C(=O)N1CCN(Cc2ccc(O)cc2)CC1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2Cl)CC1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Cl)CC2)cc1", "Nc1ccccc1C(=O)N1CCN(Cc2ccc(F)cc2)CC1", "O=C(Nc1ccc(Cl)c(F)c1)[C@H]1CCC[NH+]1C1CCCC1", "Fc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "O=C(Nc1ccc(F)c(F)c1)[C@H]1CCC[NH+]1C1CCCC1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1", "Cc1ccc(C(=O)Nc2ccc(NC(=O)C(C)(C)C)cc2)cc1", "CC(C)(C)C(=O)Nc1ccc(NC(=O)c2ccc(F)cc2)cc1"], "t_gen": 11.926, "t_surrogate": 0.0, "t_oracle": 4.737, "t_ddpp": 0.0, "t_ensemble": 71.58, "n_attempted": 2500, "n_valid": 17, "cumulative_diffusion_passes": 2500, "cumulative_ddpp_steps": 0, "wall_sec": 5059.39, "elapsed_sec": 88.268} +{"epoch": 81, "f_star": -0.0836498886346817, "n_oracle_calls": 2012, "epoch_fa_scores": [-1.0506306886672974, -1.0751259326934814, -1.0093488693237305, -1.1549112796783447, -1.018697738647461, -1.2446731328964233, -1.036725640296936, -1.2532020807266235, -1.1060184240341187, -1.2204339504241943, -1.4393601417541504, -1.2608119249343872, -1.0329362154006958, -1.188826084136963, -1.107155680656433, -1.0590509176254272, -1.076972246170044, -0.8857995271682739, -0.811890184879303, -0.8649863600730896, -1.1590827703475952, -0.8082484006881714, -0.9080614447593689, -1.0349559783935547, -1.0324926376342773], "epoch_fa_smiles": ["CC(=O)N1CCC(NC(=O)c2ccc(C)c(F)c2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(Cl)cc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(O)cc1", "O=C(N[C@H]1CCCC[C@@H]1c1ccc(F)cc1)c1ccccc1O", "c1ccc(C[NH+]2CCC(c3noc(-c4ccccc4)n3)CC2)cc1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "O=C(COc1ccc(Cl)cc1)N1CCC(c2ccccc2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(O)cc1", "Oc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1ccccc1NC(=O)[C@H]1CCCN(c2cccc(O)c2)C1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(I)cc1", "C[C@@H]1C[C@H](C)CN(C(=O)Nc2ccc(C(N)=O)cc2)C1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3N)CC2)cc1", "O=C(CN1C(=O)c2ccccc21)N1CCN(Cc2ccccc2)CC1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(O)cc1Cl", "O=C(N[C@H]1C[NH2+]CC[C@H]1c1ccccc1)c1ccc(Br)cc1O", "O=C(Nc1ccc(Cl)cc1Cl)N1CCCC[C@H]1c1ccccc1", "O=C(N[C@@H]1C[NH2+]CC[C@@H]1c1ccccc1)c1ccc(F)cc1F", "Cc1cc(N)ccc1C(=O)NC1CCN(c2ccccc2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCN(c2ccccc2)CC1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Br)cc1Cl", "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(F)c1", "Cc1ccc(C(=O)NC2CCN(c3ccccc3)CC2)c(F)c1"], "t_gen": 10.887, "t_surrogate": 0.0, "t_oracle": 6.98, "t_ddpp": 0.0, "t_ensemble": 76.81, "n_attempted": 2525, "n_valid": 25, "cumulative_diffusion_passes": 2525, "cumulative_ddpp_steps": 0, "wall_sec": 5154.106, "elapsed_sec": 94.715} +{"epoch": 82, "f_star": -0.0836498886346817, "n_oracle_calls": 2037, "epoch_fa_scores": [-1.1602611541748047, -1.1982842683792114, -0.8318513035774231, -0.9833616018295288, -1.1526213884353638, -1.6325962543487549, -1.1279573440551758, -1.191692590713501, -0.8928214907646179, -1.4857121706008911, -1.076215386390686, -1.0291234254837036, -1.0009421110153198, -0.9889219403266907, -1.0671225786209106, -1.194257140159607, -1.7204506397247314, -1.1562902927398682, -1.1038987636566162, -0.9736975431442261, -1.3981050252914429, -1.056707501411438, -1.187682867050171, -1.2751470804214478, -0.9808528423309326], "epoch_fa_smiles": ["O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(F)cc1", "O=C(c1ccc2cc[nH]c2c1)N1CC[NH+](C[C@@H]2CCOC2)CC1", "O=C(Nc1ccccc1Br)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1", "O=C(NCc1ccc(O)cc1)c1cc2ccc(Cl)cc2o1", "CC(C)(O)CC(=O)N[C@H]1CCCC[NH+]1Cc1ccccc1", "O=C(c1ccc2[nH]ccc2c1)N1CC[NH+](CC2CCCC2)CC1", "O=C(c1ccc2[nH]ccc2c1)N1CC[NH+](C[C@@H]2CCOC2)CC1", "Cc1cc(Cl)ccc1-c1noc(COc2ccc(F)cc2)n1", "O=C(c1cccc(F)c1)N1CCN(CCc2ccccc2)CC1", "Cc1ccc(-c2noc(COc3ccc(F)cc3)n2)c(F)c1", "O=C(c1ccc2ncsc2c1)N1CC[NH+](C[C@@H]2CCOC2)CC1", "CC(c1ccccc1)N1CCN(C(=O)c2cccc(Cl)c2)CC1", "Cc1ccc(-c2nc(COc3ccc(F)cc3)no2)c(C)c1", "C[C@@H](c1ccccc1)N1CCN(C(=O)c2cccc(F)c2)CC1", "CC(c1ccccc1)N1CCN(C(=O)c2cccc(F)c2)CC1", "O=C(O)c1ccc(CNCc2ccccc2)cc1", "Cn1ccc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)n1", "Cc1ccc2sc(C(=O)NCc3ccc(F)cc3)cc2c1", "Cc1ccc(OCc2nc(-c3ccc(F)cc3Cl)no2)cc1", "O=C(c1cccc(Br)c1)N1CCN(CCc2ccccc2)CC1", "Cc1ccc(OCc2noc(-c3ccc(F)cc3F)n2)cc1", "C[C@@H](c1ccccc1)N1CCN(C(=O)c2cccc(O)c2)CC1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(O)cc1", "C[NH+]1CCCC[C@H]1C(=O)Nc1cc(F)ccc1-c1ccccc1"], "t_gen": 8.852, "t_surrogate": 0.0, "t_oracle": 7.479, "t_ddpp": 0.0, "t_ensemble": 77.995, "n_attempted": 2550, "n_valid": 25, "cumulative_diffusion_passes": 2550, "cumulative_ddpp_steps": 0, "wall_sec": 5248.471, "elapsed_sec": 94.364} +{"epoch": 83, "f_star": -0.0836498886346817, "n_oracle_calls": 2062, "epoch_fa_scores": [-1.299829125404358, -1.1438707113265991, -1.5446120500564575, -1.0809143781661987, -0.98861163854599, -1.6277766227722168, -1.0187963247299194, -0.8327597975730896, -1.1321245431900024, -1.012217402458191, -1.0195868015289307, -0.9144059419631958, -1.0173935890197754, -1.1378448009490967, -0.9367077350616455, -0.9891695380210876, -1.035207748413086, -1.0874899625778198, -1.1999469995498657, -1.6309106349945068, -1.065237283706665, -1.1670818328857422, -1.1547834873199463, -1.0701714754104614, -0.9994098544120789], "epoch_fa_smiles": ["O=C(c1ccc(O)cc1)N1CCN(C(=O)c2ccco2)CC1", "CCc1ccc(NC(=O)N2CCC[C@H](c3ccc(O)cc3)C2)cc1", "Cc1ccc(NC(=O)C(=O)Nc2ccc(Cl)cc2)cc1", "O=C(Nc1ccc(CO)cc1)N1CCC[C@@H](c2ccc(F)cc2)C1", "O=C(Nc1ccc(CF)cc1)N1CCC[C@@H](c2ccc(F)cc2)C1", "O=C(NCCN1CCCCC1=O)Nc1ccccc1", "O=C(Nc1ccc(CO)cc1)N1CCC[C@H](c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ccccc2Cl)CC1", "CCc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(O)cc1", "C[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)C1CCN(c2ccccc2O)CC1", "CCc1ccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)cc1", "CCc1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1", "Nc1ccccc1N1CCC(NC(=O)c2ccc(F)cc2)CC1", "O=C(NCc1ccc(I)cc1)c1ccc2c(c1)CCCC2", "O=C(NCc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2", "CN1CC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "CCCCNC(=O)c1ccc(Oc2ccccc2)cc1", "O=C(Nc1ccc(Br)cc1)c1ccc(N2CCCC2=O)cc1", "O=C(NCc1ccc(F)cc1)c1ccc2c(c1)CCCC2", "O=C(Nc1ccc(F)cc1)c1ccc(N2CCCC2=O)cc1", "O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)CCCC2", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3Cl)cc2)CC1"], "t_gen": 13.589, "t_surrogate": 0.0, "t_oracle": 6.922, "t_ddpp": 0.0, "t_ensemble": 85.789, "n_attempted": 2575, "n_valid": 25, "cumulative_diffusion_passes": 2575, "cumulative_ddpp_steps": 0, "wall_sec": 5354.814, "elapsed_sec": 106.342} +{"epoch": 84, "f_star": -0.0836498886346817, "n_oracle_calls": 2084, "epoch_fa_scores": [-0.8220658302307129, -0.8167369961738586, -0.9215816855430603, -0.9653395414352417, -0.8423967957496643, -0.76079922914505, -0.914250910282135, -1.1883496046066284, -1.2610595226287842, -0.7724956274032593, -0.9657970070838928, -1.2236309051513672, -1.3417408466339111, -0.6563574075698853, -0.7158311605453491, -5.0, -0.8367249369621277, -0.765937328338623, -0.7434268593788147, -1.2962692975997925, -0.7631301283836365, -0.8995327949523926], "epoch_fa_smiles": ["C[NH+]1CCN(c2ccc(C(=O)NCc3ccc(F)c(O)c3)cc2)CC1", "O=C(NCc1ccc(F)c(Br)c1)c1ccc2sccc2c1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(I)c1", "Cc1cc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1O", "Cc1cc(CNC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)ccc1F", "C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(Cl)c([O-])c3)cc2)CC1", "Cc1ccc(CNC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)cc1C", "c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)no2)cc1", "c1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1", "C[NH+]1CCN(c2ccc(C(=O)NCc3ccc(F)c(Cl)c3)cc2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCC2(CCCC2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCC2(CCCO2)CC1", "Cn1ccc(C(=O)NCc2ccc(-c3ccccc3)cc2)n1", "C[NH+]1CCN(c2ccc(C(=O)NCc3ccc(Cl)c(F)c3)cc2)CC1", "C[NH+]1CCN(c2ccc(C(=O)NCc3ccc(F)c(F)c3)cc2)CC1", "c1ccc(CN2C[C@@H]3CC[C@@H](C2)[NH+]3Cc2ccccc2)cc1", "Cc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1F", "C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(Cl)c(F)c3)cc2)CC1", "Cc1cc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)ccc1Br", "Cc1cc(C(=O)NCc2ccc(-c3ccccc3)cc2)n[nH]1", "Cc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1Cl", "Cc1ccc(C(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1C"], "t_gen": 15.244, "t_surrogate": 0.0, "t_oracle": 23.293, "t_ddpp": 0.0, "t_ensemble": 84.977, "n_attempted": 2600, "n_valid": 22, "cumulative_diffusion_passes": 2600, "cumulative_ddpp_steps": 0, "wall_sec": 5478.362, "elapsed_sec": 123.548} +{"epoch": 85, "f_star": -0.0836498886346817, "n_oracle_calls": 2109, "epoch_fa_scores": [-0.9249516725540161, -1.1192420721054077, -1.3909775018692017, -1.365877628326416, -1.4380919933319092, -1.2000504732131958, -1.6118723154067993, -1.4382679462432861, -1.5473276376724243, -0.9868879914283752, -0.4130890369415283, -1.2100554704666138, -1.3253310918807983, -1.3010051250457764, -0.9523523449897766, -1.1238795518875122, -1.6014232635498047, -0.8291309475898743, -1.6109111309051514, -1.660346508026123, -1.7009634971618652, -1.7557138204574585, -1.7703678607940674, -1.836530089378357, -1.7611197233200073], "epoch_fa_smiles": ["Cc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccc2)n1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "CC(C)CC(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1", "Cc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1", "Oc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "CN1CC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "CCOc1ccc(NC(=O)c2ccn(C)n2)cc1", "Cc1cccc(CNC(=O)C(=O)N2CCC[C@H](C)C2)c1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(O)cc3)CC2)cc1", "O=C(Nc1ccccc1O)N1CCC(c2ccc(Br)cc2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)ccc1Cl", "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1", "Nc1ccc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cc1", "O=C1C[C@@H](NC(=O)N2CCC(c3ccccc3)CC2)CCN1", "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "CC[NH+]1CCCC[C@H]1CNC(=O)c1ccc(Br)s1", "CCn1ccc(C(=O)NCc2ccc(O)cc2)n1", "O=C(Nc1ncccc1F)[C@@H]1CCCN(c2ccc(F)cc2)C1", "COc1cc(-c2ccccc2)nc(C)n1", "CCN1CC[NH+](Cc2ccccc2Cl)CC1", "NC(=O)c1ccc(C[NH+]2CCCCC2)cc1", "O=C(NC1CCCCC1)c1cccnc1", "O=C(OCc1ccccc1)C1CCCCC1", "O=CC1CCN(Cc2ccccc2)CC1", "O=C(Nc1ccccc1)C1CCCNC1"], "t_gen": 10.866, "t_surrogate": 0.0, "t_oracle": 7.384, "t_ddpp": 0.0, "t_ensemble": 85.553, "n_attempted": 2625, "n_valid": 25, "cumulative_diffusion_passes": 2625, "cumulative_ddpp_steps": 0, "wall_sec": 5582.2, "elapsed_sec": 103.838} +{"epoch": 86, "f_star": -0.0836498886346817, "n_oracle_calls": 2134, "epoch_fa_scores": [-0.9799147248268127, -1.3532482385635376, -1.4994701147079468, -1.1238594055175781, -1.2746834754943848, -1.2843289375305176, -1.2614105939865112, -1.3112680912017822, -1.2199567556381226, -1.5472161769866943, -1.0700074434280396, -1.0464850664138794, -1.0786385536193848, -1.178356647491455, -1.271466851234436, -1.685807466506958, -1.3495696783065796, -1.7342989444732666, -0.7947755455970764, -0.9977755546569824, -1.0947002172470093, -1.3285576105117798, -0.8480063080787659, -0.9766969084739685, -1.1350470781326294], "epoch_fa_smiles": ["Cc1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(Br)cc2)n[nH]1", "Cc1ccc(OCC(=O)N2CCN(C3CCCCC3)CC2)cc1", "Cc1ccc(N2CCN(C(=O)COC3CCCCC3)CC2)cc1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "O=C(COc1ccc(Br)cc1)N1CCN(C2CCCCC2)CC1", "O=C(COc1ccc(F)cc1)N1CCN(C2CCCCC2)CC1", "Cc1ccc(C(=O)Nc2ccc(-c3noc(C)n3)cc2)cc1", "O=C(Nc1ccc(F)cc1)C(=O)Nc1ccc(Br)cc1", "O=C(Nc1ccc(Br)cc1)C(=O)Nc1ccc(Br)cc1", "Nc1ccc(NC(=O)C(=O)Nc2ccc(O)cc2)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Br)cc1", "Clc1ccc(-c2ccc(Br)cc2OCc2ccccc2)cc1", "Cc1cccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)c1", "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(NC(=O)NCc2ccccc2)cc1", "COC(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1", "O=C(COc1ccccc1)NCCC1CCCC1", "O=C(Nc1nnc(-c2ccc(F)c(F)c2)s1)c1ccco1", "O=C(NCc1ccc(F)c(Cl)c1)c1cc2ccccc2o1", "C[C@H](CC(=O)NCc1ccc(F)c(F)c1)[NH+]1CCCCC1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccccc3)C2=O)cc1", "Cc1nc2ccc(C(=O)NCc3ccc(Br)cc3)cc2[nH]1", "Cn1ccc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)n1", "Cc1cc(F)ccc1C(=O)NC1CCN(c2ccccc2)CC1"], "t_gen": 13.18, "t_surrogate": 0.0, "t_oracle": 6.006, "t_ddpp": 0.0, "t_ensemble": 83.897, "n_attempted": 2650, "n_valid": 25, "cumulative_diffusion_passes": 2650, "cumulative_ddpp_steps": 0, "wall_sec": 5685.317, "elapsed_sec": 103.117} +{"epoch": 87, "f_star": -0.0836498886346817, "n_oracle_calls": 2155, "epoch_fa_scores": [-1.5051690340042114, -0.9015011191368103, -0.8022564649581909, -1.4853910207748413, -1.4859504699707031, -0.957423746585846, -0.9743780493736267, -1.359594702720642, -1.0617249011993408, -1.5879414081573486, -1.4708001613616943, -1.4151159524917603, -1.1982723474502563, -1.1031975746154785, -1.4861388206481934, -1.596204400062561, -1.5964659452438354, -1.3426463603973389, -5.0, -1.447158932685852, -1.568110466003418], "epoch_fa_smiles": ["O=C(Nc1ccc(F)cc1)N1CC[NH+](Cc2ccccc2)CC1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "O=C(N[C@@H]1CCCN(c2ccc(Cl)cc2)C1)c1ccccc1Br", "Cc1ccc(NC(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1", "O=C(Nc1ccc(O)cc1)N1CC[NH+](Cc2ccccc2)CC1", "O=C(NCc1ccc(F)cc1)c1cc2ccc(Cl)cc2s1", "O=C(NCc1ccc(O)cc1)c1cc2ccc(Cl)cc2s1", "Cc1ccc(CNC2CCN(c3ccc(F)cc3)CC2)cc1", "O=C(N[C@@H]1CCCN(c2ccc(F)cc2)C1)c1ccccc1O", "O=C(NCC1CC1)Nc1ccc(N2CCOCC2)cc1", "O=C(NCc1cccc(Br)c1)N1CCOC2(CCCC2)C1", "C[C@@H]1C[NH+](Cc2ccc(Cl)cc2)[C@@H](Cc2ccccc2)CO1", "C[C@H](C(=O)N[C@H]1C[C@@H]1c1ccccc1)c1ccc(Br)cc1", "C[C@H](C(=O)N[C@H]1C[C@@H]1c1ccccc1)c1ccc(Cl)cc1", "C[C@@H]1C[NH+](Cc2ccc(F)cc2)[C@@H](Cc2ccccc2)CO1", "O=C(NC[C@@H]1CCOC1)[C@H]1CCCC[NH+]1C1CC1", "O=C(NCC1CCCCC1)Nc1ccc(CCCO)cc1", "O=C(Nc1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1", "O=C1NCc2ccc(cc2)N1", "C[NH+]1CC[C@H](C(=O)NCc2cccc(-c3ccccc3)c2)C1", "O=C(NCC1CC1)Nc1ccc(N2CCCCC2)cc1"], "t_gen": 15.576, "t_surrogate": 0.0, "t_oracle": 5.105, "t_ddpp": 0.0, "t_ensemble": 87.475, "n_attempted": 2675, "n_valid": 21, "cumulative_diffusion_passes": 2675, "cumulative_ddpp_steps": 0, "wall_sec": 5793.505, "elapsed_sec": 108.187} +{"epoch": 88, "f_star": -0.0836498886346817, "n_oracle_calls": 2180, "epoch_fa_scores": [-1.0352983474731445, -1.1411370038986206, -1.5507769584655762, -0.9901170134544373, -1.6218234300613403, -1.1676431894302368, -1.1566146612167358, -1.2764911651611328, -1.010486125946045, -1.0841788053512573, -1.202702283859253, -1.3547685146331787, -1.2547458410263062, -1.1889398097991943, -1.472325325012207, -1.6013482809066772, -1.613258957862854, -1.4717015027999878, -1.0129302740097046, -1.1624656915664673, -1.0414024591445923, -0.9683611392974854, -0.960456132888794, -1.3361600637435913, -1.0520564317703247], "epoch_fa_smiles": ["Cc1ccc(C2CCC(NC(=O)c3ccccc3N)CC2)cc1", "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "O=C(NCc1ccc(F)cc1)N1CCOC2(CCCC2)C1", "Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "CCOc1ccc(CC(=O)NC2CCCCCC2)cc1", "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "O=C(NC1CCCCCC1)C1CCN(c2ccc(F)cc2)CC1", "Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccc2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1", "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "O=C(NCc1ccc(Br)cc1)N1CCOC2(CCCC2)C1", "CCOc1ccc(NC(=O)N2CC[C@H](F)C2)cc1", "COC(=O)c1ccc(NC(=O)C2CCOCC2)cc1", "CN1CCN(c2ccc(COc3ccc(N)cc3)cc2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)cc2)CC1", "Nc1cc(F)ccc1C(=O)N1CC[NH+](Cc2ccccc2)CC1", "O=C(c1ccc(F)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "Cc1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)s1", "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(Br)cc1", "Cn1ccc(C(=O)Nc2ccn(-c3ccc(F)cc3)n2)n1"], "t_gen": 9.945, "t_surrogate": 0.0, "t_oracle": 5.574, "t_ddpp": 0.0, "t_ensemble": 87.01, "n_attempted": 2700, "n_valid": 25, "cumulative_diffusion_passes": 2700, "cumulative_ddpp_steps": 0, "wall_sec": 5896.074, "elapsed_sec": 102.57} +{"epoch": 89, "f_star": -0.0836498886346817, "n_oracle_calls": 2205, "epoch_fa_scores": [-0.9386624097824097, -1.3039618730545044, -0.8839408159255981, -1.4373210668563843, -1.4241480827331543, -0.9243878126144409, -1.315345287322998, -1.1486362218856812, -1.0696356296539307, -1.3501145839691162, -1.459848165512085, -1.1091910600662231, -0.8740161061286926, -0.9967783689498901, -1.1089324951171875, -1.2531936168670654, -0.9186504483222961, -0.8819969892501831, -0.9669397473335266, -1.033909797668457, -1.0339220762252808, -1.0236388444900513, -1.140328049659729, -1.0932180881500244, -1.4275707006454468], "epoch_fa_smiles": ["Cc1ccc(C(=O)NC2C[NH+](Cc3ccc(F)cc3)C2)cc1F", "C[C@H]1CCCCN1C(=O)NCc1ccc(-c2ccccc2)cc1", "O=C(NC1C[NH+](Cc2ccc(F)c(F)c2)C1)c1ccc(F)cc1", "O=C(NCc1ccccc1)c1ccc(N2CCCC2=O)cc1", "O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccccc1", "C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(F)cc1Cl", "C[NH+]1CCCC[C@@H]1C(=O)NCc1ccc(-c2ccccc2)cc1", "CCc1cccc(C(=O)N2CCN(c3ccc(O)cc3)CC2)c1", "Nc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1ccc(Oc2ccccc2)cc1", "C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2)cc1", "C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(F)cc1Cl", "O=C(NC1C[NH+](Cc2ccc(F)cc2)C1)c1ccc(F)c(F)c1", "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(Cl)cc1F", "O=C(CN1CCC(C(=O)O)CC1)Nc1ccc(F)c(Cl)c1", "O=C(NCCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1", "Nc1cc(Cl)ccc1C(=O)N[C@@H]1CCCN(c2ccccc2)C1", "O=C(N[C@@H]1CCC[C@H](c2ccccc2)C1)c1ccc(Cl)cc1F", "O=C(N[C@H]1CCCN(c2ccccc2)C1)c1ccc(F)cc1F", "Cc1cc(F)ccc1C(=O)N[C@H]1CCCN(c2ccccc2)C1", "Cc1ccc(NC(=O)[C@@H]2CCCN(c3ccccc3)C2)c(F)c1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3)C2)c(F)c1", "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)c(O)c1", "Cc1ccc(NC(=O)CN2CCC(C(=O)O)CC2)cc1Cl", "O=C(NCc1cccc(O)c1)c1ccc2c(c1)OCCO2"], "t_gen": 13.752, "t_surrogate": 0.0, "t_oracle": 6.527, "t_ddpp": 0.0, "t_ensemble": 81.261, "n_attempted": 2725, "n_valid": 25, "cumulative_diffusion_passes": 2725, "cumulative_ddpp_steps": 0, "wall_sec": 5997.655, "elapsed_sec": 101.58} +{"epoch": 90, "f_star": -0.0836498886346817, "n_oracle_calls": 2229, "epoch_fa_scores": [-0.9192265272140503, -1.207857608795166, -1.2929339408874512, -1.006854772567749, -0.9078523516654968, -1.1462039947509766, -1.509873628616333, -1.3632402420043945, -1.1999521255493164, -1.477693796157837, -1.479086995124817, -1.2619277238845825, -1.468819260597229, -1.3914662599563599, -1.4261221885681152, -1.5449227094650269, -1.574380874633789, -1.5678240060806274, -1.7189898490905762, -1.0680204629898071, -0.9514846205711365, -1.1210509538650513, -1.3299764394760132, -1.5492279529571533], "epoch_fa_smiles": ["Nc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(N[C@H]1CCC[NH+](Cc2ccccc2)C1)c1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2F)CC1", "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(N)cc2F)CC1", "O=C(NC1CC(c2ccc(Cl)cc2)C1)c1ccc(F)cc1", "Cc1cc(CNC(=O)N2CCC3(CCCO3)CC2)c(C)o1", "C[NH+]1CCC(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)CC1", "CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(O)cc1", "CC(C)[C@H](C)C(=O)Nc1ccc(C[NH+]2CCOCC2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(I)cc3)CC2)cc1", "CC(C)(C)C(=O)Nc1ccc(NC(=O)CCCCl)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "Oc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "CC(C)(C)C(=O)Nc1ccc(NC(=O)CCCF)cc1", "CC(C)(C)C(=O)Nc1ccc(NC(=O)CCCO)cc1", "CCCCC(=O)Nc1ccc(NC(=O)C(C)(C)C)cc1", "O=C(COC1CCCCC1)OCC1CCCCC1", "Cc1nc2cc(C(=O)NCc3ccc(O)cc3)ccc2[nH]1", "Cc1c(Cl)cccc1C(=O)N1CCN(Cc2ccccc2)CC1", "Cc1ccc(-n2ccc(NC(=O)c3ccn(C)n3)n2)cc1", "C[NH+]1CCN(c2ccc(NC(=O)c3ccc(O)cc3)cc2)CC1", "O=C(NCCc1ccc(F)cc1)[C@H]1CC2(CCCC2)CO1"], "t_gen": 16.562, "t_surrogate": 0.0, "t_oracle": 7.291, "t_ddpp": 0.0, "t_ensemble": 89.063, "n_attempted": 2750, "n_valid": 24, "cumulative_diffusion_passes": 2750, "cumulative_ddpp_steps": 0, "wall_sec": 6110.609, "elapsed_sec": 112.953} +{"epoch": 91, "f_star": -0.0836498886346817, "n_oracle_calls": 2254, "epoch_fa_scores": [-1.4496949911117554, -1.3830467462539673, -1.102169394493103, -1.207295536994934, -1.2954010963439941, -1.2357138395309448, -1.4712125062942505, -0.9423866271972656, -1.2120777368545532, -1.0386452674865723, -1.2674915790557861, -1.112595558166504, -1.4304136037826538, -1.2913358211517334, -0.8458888530731201, -1.2941107749938965, -1.1818047761917114, -1.3444627523422241, -1.2383761405944824, -1.4300740957260132, -0.39157572388648987, -1.555023431777954, -1.2954305410385132, -1.1319243907928467, -1.0672392845153809], "epoch_fa_smiles": ["Cc1ccc(CN2CCN(Cc3cccc(Cl)c3)CC2)cc1", "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "Brc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "C[C@H]1Cc2cc(C(=O)NCc3ccc(N)cc3)ccc2O1", "C[C@H]1Cc2cc(C(=O)NCc3ccc(O)cc3)ccc2O1", "C[C@@H]1Cc2cc(C(=O)NCc3ccc(Cl)cc3)ccc2O1", "O=C(NCc1cccc(Br)c1)N1CCOC2(CCCC2)C1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2F)CC1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "Fc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccccc2O)CC1", "Cc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Br)CC1", "C[C@@H]1Cc2cc(C(=O)NCc3ccc(O)cc3)ccc2O1", "Cc1ccccc1CN1CCN(C(=O)c2ccc(F)cc2)CC1", "C[C@@H]1CCCCN(C(=O)Nc2ccc(-c3ccccc3)cc2)C1", "O=C(Nc1ccc(O)cc1)c1ccc(N2CCCC2=O)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "O=C(c1ccc2c(c1)CCCC2)N1CCC(c2ccc(F)cc2F)CC1", "O=C(NCCc1ccc(O)cc1)N1CCC2(CCCC2)C1", "C[C@@H]1CN(C(=O)Nc2ccc(-c3ccccc3)cc2)[C@H](C)CO1", "Cc1ccccc1C[NH+]1CCN(C(=O)c2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2O)CC1"], "t_gen": 12.832, "t_surrogate": 0.0, "t_oracle": 7.634, "t_ddpp": 0.0, "t_ensemble": 92.249, "n_attempted": 2775, "n_valid": 25, "cumulative_diffusion_passes": 2775, "cumulative_ddpp_steps": 0, "wall_sec": 6223.375, "elapsed_sec": 112.766} +{"epoch": 92, "f_star": -0.0836498886346817, "n_oracle_calls": 2279, "epoch_fa_scores": [-1.0272928476333618, -1.3992069959640503, -0.9846237301826477, -1.3209336996078491, -1.2117342948913574, -1.60062837600708, -1.1886337995529175, -1.4424272775650024, -1.2354496717453003, -1.3902698755264282, -1.5205636024475098, -1.4826421737670898, -1.0952284336090088, -1.3328920602798462, -1.336466908454895, -1.4429330825805664, -1.5371514558792114, -0.9931603074073792, -1.0443637371063232, -0.864364743232727, -1.0258156061172485, -0.8581348061561584, -1.0714573860168457, -1.0802736282348633, -0.998632550239563], "epoch_fa_smiles": ["COc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(C(=O)NCC2C[NH+](c3ccccc3)C2)cn1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(F)cc2)CC1", "O=C(NC1C[NH+](Cc2ccccc2)C1)c1ccc(Cl)nc1", "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "CCn1ccc(NC(=O)N[C@H]2CCC[C@H](O)C2)n1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "O=C(Cc1ccc(F)cc1)Nc1ccc(C(=O)O)cc1", "Cc1ccc(C(=O)NC2C[NH+](Cc3ccccc3)C2)cn1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1ccc2occc2c1", "COc1ccc(N2CCN(C(=O)c3ccc(O)cc3)CC2)cc1", "O=C(Cc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1", "Nc1ccc(CC(=O)Nc2ccc(C(=O)O)cc2)cc1", "Fc1ccc(CNc2ccc(-c3ccc(F)cc3)nn2)cc1", "Cc1cc(N)ccc1NC(=O)c1ccc(C(C)(C)C)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cc2cnccc2[nH]1", "Cc1ccc(CNC(=O)c2ccc3[nH]c(C)nc3c2)cc1", "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Br)cc2)s1", "O=C(N[C@H]1CC[NH+]2CCC[C@H]2C1)c1ccn(-c2ccccc2)n1", "O=C(N[C@H]1CCO[C@H](c2ccccc2)C1)c1ccc(F)cc1F", "O=C(N[C@@H]1CCO[C@H](c2ccccc2Cl)C1)c1ccc(F)cc1"], "t_gen": 12.434, "t_surrogate": 0.0, "t_oracle": 5.689, "t_ddpp": 0.0, "t_ensemble": 94.471, "n_attempted": 2800, "n_valid": 25, "cumulative_diffusion_passes": 2800, "cumulative_ddpp_steps": 0, "wall_sec": 6336.009, "elapsed_sec": 112.633} +{"epoch": 93, "f_star": -0.0836498886346817, "n_oracle_calls": 2304, "epoch_fa_scores": [-0.48105019330978394, -1.2606407403945923, -1.0343552827835083, -1.12815260887146, -1.0931304693222046, -1.1825212240219116, -1.2973291873931885, -1.2521342039108276, -1.2559765577316284, -0.9146491885185242, -1.420091986656189, -1.0666197538375854, -1.6809406280517578, -0.8739709854125977, -1.031781792640686, -0.9827478528022766, -0.9999834299087524, -1.0313806533813477, -1.3924336433410645, -1.105973243713379, -1.2808198928833008, -1.2143211364746094, -1.5401954650878906, -1.134230136871338, -1.306131362915039], "epoch_fa_smiles": ["C[C@@H](NC(=O)c1ccc(Cl)c(Br)c1)c1ccc(F)cc1F", "C[C@H]1CN(c2ccc(C(=O)NCC3CCCC3)cc2)C[C@H](C)O1", "Cc1cccc(C(=O)N[C@H]2CCCN(c3ccccc3F)C2)c1", "O=C(c1ccc(F)cc1Cl)N1CCC(Oc2ccccc2)CC1", "C[NH+]1CCN(C(=O)c2ccc(Nc3ccccc3F)cc2)CC1", "Nc1ccc(CNC(=O)c2ccc3c(c2)CCCC3)cc1", "C[C@@H]1CN(C(=O)NCc2ccc(N3CCCC3)cc2)C[C@H](C)O1", "C[C@@H]1CN(c2ccc(C(=O)NCC3CCCC3)cc2)C[C@@H](C)O1", "C[C@@H]1CN(c2ccc(C(=O)NCC3CCCC3)cc2)C[C@H](C)O1", "O=C(NCc1cc(F)cc(F)c1)c1ccc2[nH]cnc2c1", "Cc1ccccc1NC(=O)C[NH+]1CCN(c2ccccc2)CC1", "O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(Br)cc1", "CCCCOc1ccc(NC(=O)C2CCOCC2)cc1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1cc(Cl)ccc1NC(=O)c1ccc(N2CCCCC2)cc1", "Nc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(F)c1", "O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(O)cc1Cl", "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(F)c1", "O=C(CCCc1ccc(Br)cc1)NCc1ccc(O)cn1", "Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)c1", "O=C(Nc1ccc(F)cc1)C1(c2ccc(Cl)cc2)CCC1", "O=C(NC1(c2ccc(F)cc2)CCC1)c1ccc(F)cc1", "O=C(CCc1ccccc1)N[C@@H]1CCO[C@H](c2ccccc2)C1", "O=C(Nc1ccc(Br)cc1)C1(c2ccc(F)cc2)CCC1", "Nc1ccc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)cc1"], "t_gen": 12.219, "t_surrogate": 0.0, "t_oracle": 6.223, "t_ddpp": 0.0, "t_ensemble": 94.666, "n_attempted": 2825, "n_valid": 25, "cumulative_diffusion_passes": 2825, "cumulative_ddpp_steps": 0, "wall_sec": 6449.154, "elapsed_sec": 113.144} +{"epoch": 94, "f_star": -0.0836498886346817, "n_oracle_calls": 2327, "epoch_fa_scores": [-1.143291711807251, -1.0554392337799072, -1.3285578489303589, -1.1060296297073364, -0.5830345153808594, -0.8593953251838684, -1.2405503988265991, -1.326928973197937, -0.9315696954727173, -1.0621479749679565, -1.0440101623535156, -1.6562671661376953, -1.4400699138641357, -1.388799786567688, -1.3422645330429077, -1.495929479598999, -0.5834883451461792, -1.508493423461914, -1.1621288061141968, -1.1410151720046997, -1.0554049015045166, -0.7543912529945374, -0.9370728135108948], "epoch_fa_smiles": ["O=C(c1ccc2c(c1)OCO2)N1CCC[C@@H](C[NH+]2CCCCC2)C1", "COc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1", "CC(C)[NH+]1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C[C@@H]1C", "O=C(Nc1ccccc1Cl)[C@H]1CCCN(c2ccc(F)cc2)C1", "O=C(NC1CC(c2ccccc2)C1)N1CC[C@@H](C2CC2)C1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)[C@@H]1CC12CCC2", "O=C(NCc1ccc(Br)cc1)c1cc2ccc(F)cc2s1", "Clc1ccc(-c2ccc(NCc3ccc(Br)cc3)cc2)cc1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cccs2)CC1", "C[C@@H]1C[C@H](CNC(=O)NC2CCCCC2)CCO1", "COc1ccc(CNC(=O)c2ccc(Br)s2)cc1", "O=C(NC1CC[NH+](C2CCCCC2)CC1)[C@@H]1CC12CCCCC2", "O=C(NC1CC[NH+](C2CCCCC2)CC1)[C@H]1CC12CCC2", "O=C(NC1CC[NH+](C2CCCCC2)CC1)[C@H]1CC12CCOCC2", "CC(C)[NH+]1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)C[C@H]1C", "Cc1ccccc1NC(=O)C[NH+]1CCN(c2ccccc2)CC1", "Cc1cc(C)cc(CNC(=O)c2ccc3[nH]ccc3c2)c1", "CC1CCN(c2ccc(NC(=O)C3CCCCC3)cc2)C1=O", "Cc1ccc(CNc2cc(-c3ccccc3)nc(C)n2)cc1", "O=C(Nc1ncccc1Cl)[C@@H]1CCCN(c2ccc(F)cc2)C1", "Cc1csc(NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)n1"], "t_gen": 10.591, "t_surrogate": 0.0, "t_oracle": 6.276, "t_ddpp": 0.0, "t_ensemble": 97.713, "n_attempted": 2850, "n_valid": 23, "cumulative_diffusion_passes": 2850, "cumulative_ddpp_steps": 0, "wall_sec": 6563.769, "elapsed_sec": 114.615} +{"epoch": 95, "f_star": -0.0836498886346817, "n_oracle_calls": 2347, "epoch_fa_scores": [-0.9473809599876404, -1.5359388589859009, -1.5202441215515137, -1.2000504732131958, -1.2072412967681885, -1.5097403526306152, -1.125884771347046, -1.5173200368881226, -1.012326955795288, -1.1187626123428345, -1.1222459077835083, -0.8871408104896545, -0.8715031743049622, -0.7497888207435608, -1.0324225425720215, -1.4890707731246948, -1.2108455896377563, -1.0388888120651245, -1.6346492767333984, -1.5679255723953247], "epoch_fa_smiles": ["C[NH+]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "O=C(NCC1CCCCC1)Nc1cccc(-c2ccccc2)c1", "O=C(Nc1cccc(OCc2ccccc2)c1)C1CCCCC1", "CN1CC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O", "C[C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)C1", "O=C(NCc1ccccc1)Nc1cccc(N2CCCCC2)c1", "CCc1ccc(C(=O)N2CCC(c3ccc(F)cc3)CC2)cc1", "O=C(NC1CCCCC1)c1cccc(OCc2ccccc2)c1", "Cc1ccccc1CN1CCN(C(=O)c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)c(F)c1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccccc2O)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ncc(C)s3)CC2)s1", "Cc1cc(Cl)ccc1NC(=O)N1CCN(C2CCCCC2)CC1", "Cc1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)ccc1Cl", "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "O=C(Cc1ccc(Br)cc1)NC[C@@H](O)Cc1ccccc1", "Cc1ccc(C(=O)Nc2ccc(N3CCNC3=O)cc2)cc1", "Cn1ccc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "CC1CC[NH+](CC(=O)NC[C@H](O)Cc2ccccc2)CC1", "CC1(C)C[NH+](CC2CC[NH+](Cc3ccccc3)CC2)CCO1"], "t_gen": 14.508, "t_surrogate": 0.0, "t_oracle": 4.825, "t_ddpp": 0.0, "t_ensemble": 95.951, "n_attempted": 2875, "n_valid": 20, "cumulative_diffusion_passes": 2875, "cumulative_ddpp_steps": 0, "wall_sec": 6679.085, "elapsed_sec": 115.315} +{"epoch": 96, "f_star": -0.0836498886346817, "n_oracle_calls": 2367, "epoch_fa_scores": [-0.9894319772720337, -1.069106101989746, -1.0565121173858643, -1.2789679765701294, -1.496536135673523, -1.4964540004730225, -0.8415051698684692, -0.839496910572052, -0.9213500618934631, -0.8394638895988464, -0.7609372138977051, -1.0404202938079834, -0.7495173215866089, -1.0566394329071045, -0.8624115586280823, -0.903620183467865, -1.6742340326309204, -1.1006126403808594, -0.8151530027389526, -1.0331676006317139], "epoch_fa_smiles": ["Cc1ccccc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(F)cc1F", "Cc1ccccc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(F)cc1", "O=C(NC[C@@H](O)Cc1ccc(O)cc1)c1ccc(F)cc1", "C[NH+]1CCN(CCCC(=O)NCc2ccc(Cl)cc2)CC1", "Cc1ccc(NC(=O)N2CC[NH+](Cc3ccc(F)cc3)CC2)c(F)c1", "Cc1ccc(C(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)c(F)c1", "CCN1CCN(c2ccc(C(=O)Nc3ncc(C)s3)cc2)CC1", "Cc1ccc(C[NH+]2CCC(NC(=O)c3ccc(F)cc3F)CC2)cc1", "Fc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "CCc1ccc(NC(=O)N2CCN(c3ncc(C)s3)CC2)cc1", "Cc1ccc(C[NH+]2CCC(C(=O)Nc3ccc(Cl)cc3F)CC2)cc1", "CCN1CCN(c2ccc(NC(=O)c3ccc(C)s3)cc2)CC1", "O=C(NC1CC[NH+](Cc2ccc(F)cc2)CC1)c1ccc(F)cc1F", "Cc1ccc(C)c(C(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)c1", "CCN1CCN(c2ncc(C)s2)CC1", "Cn1cc(C(=O)N[C@H]2CCN(c3ccc(F)cc3)C2)cn1", "O=C(NC1CCCC1)N1CCc2nc(-c3ccccc3)sc2C1", "O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(I)cc1"], "t_gen": 12.557, "t_surrogate": 0.0, "t_oracle": 5.579, "t_ddpp": 0.0, "t_ensemble": 92.739, "n_attempted": 2900, "n_valid": 20, "cumulative_diffusion_passes": 2900, "cumulative_ddpp_steps": 0, "wall_sec": 6789.99, "elapsed_sec": 110.905} +{"epoch": 97, "f_star": -0.0836498886346817, "n_oracle_calls": 2392, "epoch_fa_scores": [-1.0067273378372192, -1.1887754201889038, -1.5523425340652466, -0.7535905241966248, -1.0800158977508545, -0.9682661294937134, -1.473422884941101, -1.4854637384414673, -1.1786010265350342, -0.9886435270309448, -1.1028944253921509, -1.251922369003296, -1.2197554111480713, -1.3897502422332764, -1.1934338808059692, -1.5078036785125732, -1.1759685277938843, -1.1868118047714233, -1.3881971836090088, -0.9210180640220642, -1.4380314350128174, -1.1387056112289429, -0.9298092722892761, -0.8827643990516663, -0.9845905900001526], "epoch_fa_smiles": ["Nc1ccc(CNC(=O)c2c[nH]c3ccccc3c2=O)cc1", "COc1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1", "O=C(NCC1CCCCCC1)N1CCOC2(CCCCCC2)C1", "O=C(N[C@@H]1CCCC[C@@H]1c1ccc(Cl)cc1)c1ccccc1Br", "O=C(c1ccccc1F)N1CCC(Oc2ccc(F)cc2)CC1", "C[NH+]1CCN(C2CC(NC(=O)c3ccc(Br)cc3)C2)CC1", "Cc1cc(NC(=O)N2CC[C@](C)(c3ccccc3)C2)no1", "CC1CN(Cc2ccc(O)cc2)CCN1Cc1ccccc1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)cc1", "CCc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cc1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "Cc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)no1", "O=C(NCc1ccc(F)cc1)N1CCC2(CCSCC2)C1", "COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1", "O=C(NCc1ccc(Cl)cc1)N1CCC2(CCOCC2)C1", "COC(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "O=C(N[C@@H]1CCN(c2ccccc2)C1)c1cc2ccccc2s1", "Cc1ccc(C(=O)NCC(=O)c2ccc(F)cc2)cc1", "O=C(Nc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "O=C([O-])[C@@H]1CCCN(C(=O)COc2ccc(F)cc2)C1", "O=C(Nc1ccc(-c2ncco2)cc1)c1ccc2[nH]ccc2c1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)cn1", "O=C(Nc1ccc(F)c(Cl)c1)N1CCC(c2ccccc2)CC1", "C[NH+]1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1"], "t_gen": 14.707, "t_surrogate": 0.0, "t_oracle": 7.167, "t_ddpp": 0.0, "t_ensemble": 94.283, "n_attempted": 2925, "n_valid": 25, "cumulative_diffusion_passes": 2925, "cumulative_ddpp_steps": 0, "wall_sec": 6906.187, "elapsed_sec": 116.197} +{"epoch": 98, "f_star": -0.0836498886346817, "n_oracle_calls": 2417, "epoch_fa_scores": [-0.9599335193634033, -0.8216903805732727, -0.9491462111473083, -1.081073522567749, -1.1437225341796875, -0.97477126121521, -1.0446693897247314, -1.0921316146850586, -1.002027153968811, -1.3594304323196411, -1.1513479948043823, -1.3886257410049438, -1.277936577796936, -1.4560859203338623, -1.0306447744369507, -1.0530803203582764, -1.1177018880844116, -1.2099571228027344, -1.45283842086792, -1.3363406658172607, -1.2205777168273926, -1.566768765449524, -1.4244163036346436, -1.6805301904678345, -1.1854627132415771], "epoch_fa_smiles": ["Cc1nc(-c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)no1", "CCC(C)NC(=O)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(c1ccccc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3F)CC2)cc1", "Cc1ccc(C2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "Cc1ccccc1N1CCN(C(=O)Nc2ccc(Br)cc2)CC1", "C[C@@H]1CCCC[C@H]1NC(=O)N1CCN(c2ccc([O-])cc2)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3F)CC2)cc1", "O=C(c1ccc(S)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "Oc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccccc1C(=O)N1CCC[C@H](Oc2ccc(F)cc2)C1", "O=C(c1ccc(Br)cc1)N1CCN(CCc2ccccc2)CC1", "Fc1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1", "O=C(NCc1cccs1)N1CCC([NH+]2CCCCC2)CC1", "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3F)CC2)cc1", "COc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1", "O=C(Nc1ccc(O)cc1)N1CCN(c2ccccc2O)CC1", "NC(=O)c1ccc(N2CCO[C@H](c3ccccc3)C2)cc1", "Cc1ccc(Oc2ccc(Oc3ccccc3)cc2)c(Br)c1", "CN1CCN(Cc2ccc(OC3CCCCC3)cc2)[C@@H](Br)C1", "O=C(N[C@H]1CCO[C@@H](c2ccccc2)C1)c1ccccc1", "CC(C)C(C)C(=O)NC1CCN(Cc2ccccc2)CC1", "CCCC[C@@H]1CCCC[C@H]1c1ccc(C)cc1", "O=C(N[C@H]1CCO[C@H](c2ccc(F)cc2)C1)c1ccccc1F"], "t_gen": 13.58, "t_surrogate": 0.0, "t_oracle": 5.657, "t_ddpp": 0.0, "t_ensemble": 101.038, "n_attempted": 2950, "n_valid": 25, "cumulative_diffusion_passes": 2950, "cumulative_ddpp_steps": 0, "wall_sec": 7026.499, "elapsed_sec": 120.311} +{"epoch": 99, "f_star": -0.0836498886346817, "n_oracle_calls": 2442, "epoch_fa_scores": [-0.9659916758537292, -1.0023016929626465, -0.9630390405654907, -0.8538580536842346, -1.0695377588272095, -1.172905683517456, -1.5052683353424072, -0.8517677187919617, -1.1941745281219482, -0.930618405342102, -1.053617000579834, -1.1389787197113037, -1.2588201761245728, -1.1892476081848145, -1.3760204315185547, -1.384287714958191, -1.255872130393982, -1.502503514289856, -1.5012990236282349, -1.2196934223175049, -0.9479665160179138, -1.0444080829620361, -1.0651566982269287, -1.2662304639816284, -1.211334466934204], "epoch_fa_smiles": ["Cc1ccc(N2CCN(C(=O)COc3ccc(C)cc3C)CC2)cc1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cc1", "O=C(Nc1ccc(F)cc1Cl)c1ccc(N2CCCCC2)cc1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccccc3F)cc2)CC1", "Cc1cc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)no1", "CCOc1ccc(NC(=O)c2cc(I)no2)cc1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1C", "Cc1cccnc1NC(=O)N1CCN(c2ccc(F)cc2)CC1", "O=C(N[C@@H]1CCN(c2ccccc2)C1=O)c1ccc(Cl)cc1", "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1", "O=C(N[C@H]1CCN(c2ccccc2)C1=O)c1ccc(F)cc1", "Fc1ccc(CN2CC[NH+](Cc3cccc(Br)c3)CC2)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Nc1cccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1", "Cc1cccc(C[NH+]2CCN(Cc3ccc(I)cc3)CC2)c1", "COc1ccc(C[NH+]2CCN(C(=O)c3ccco3)CC2)cc1", "COc1ccc(C[NH+]2CCN(C(=O)c3ccoc3)CC2)cc1", "O=C(NC1CC[S+]([O-])CC1)[C@@H]1CCCC[C@H]1c1ccccc1", "O=C(Nc1nc(-c2ccccc2)cs1)c1ccc2ncoc2c1", "Cc1ccccc1C(=O)NC1CCN(c2ccc(F)cc2)CC1", "Cc1ccccc1C(=O)Nc1ccc(-c2ccc(F)cc2)cc1", "Oc1ccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "Cc1ccc(NC(=O)C2CCN(c3ccccc3)CC2)c(C)c1"], "t_gen": 12.944, "t_surrogate": 0.0, "t_oracle": 7.482, "t_ddpp": 0.0, "t_ensemble": 98.412, "n_attempted": 2975, "n_valid": 25, "cumulative_diffusion_passes": 2975, "cumulative_ddpp_steps": 0, "wall_sec": 7145.374, "elapsed_sec": 118.875} +{"epoch": 100, "f_star": -0.0836498886346817, "n_oracle_calls": 2467, "epoch_fa_scores": [-0.7880252003669739, -1.4651817083358765, -1.4507436752319336, -1.4038082361221313, -1.0471779108047485, -1.165183424949646, -1.3730554580688477, -1.0697307586669922, -1.3762496709823608, -1.056547999382019, -1.0565555095672607, -1.4805879592895508, -1.0342854261398315, -1.2567675113677979, -1.190618634223938, -0.8721744418144226, -1.2245537042617798, -0.9744672179222107, -0.925979733467102, -1.4065240621566772, -1.1135026216506958, -0.7747768759727478, -1.2456605434417725, -1.109861969947815, -1.0268549919128418], "epoch_fa_smiles": ["Cn1ncc(C(=O)NC2CCCCC2)c1-c1ccc(Br)cc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)cc1", "CC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)C[C@@H]1C", "C[C@H]1CCCC[C@@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "Cc1ccc(CN2CCN(Cc3ccc(F)cc3)CC2)cc1", "C[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(F)cc3)CC2)cc1", "C[C@H]1CCCC[C@H]1NC(=O)c1ccc(N2CC[NH+](C)CC2)cc1", "C[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(C)cc3)CC2)cc1", "O=C(c1ccc(F)cc1F)N1CC[NH+](Cc2ccccc2)CC1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "COCCN1CCN(C(=O)c2cc(F)c(F)c(F)c2)CC1", "O=C(CCc1ccc(Cl)cc1)Nc1ccc(-c2cccs2)cc1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)c(Cl)c1", "C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1F", "O=C(NCC1CCOCC1)c1scnc1C1CC1", "Cc1ccc(-n2ccc(C(=O)Nc3ccn(C)n3)n2)cc1", "Cc1ccc(C(=O)Nc2ccc(-c3ccc(F)cc3)cc2)c(C)n1", "Cc1ccc(N2CCN(C(=O)Nc3ccccc3C)CC2)cc1", "CN(CCCC(F)(F)F)C(=O)c1ccc(N2CCOCC2)cc1", "CCCc1cccc(C(=O)Nc2ccc3c(c2)SCC3=O)c1"], "t_gen": 14.565, "t_surrogate": 0.0, "t_oracle": 6.389, "t_ddpp": 0.0, "t_ensemble": 99.779, "n_attempted": 3000, "n_valid": 25, "cumulative_diffusion_passes": 3000, "cumulative_ddpp_steps": 0, "wall_sec": 7266.15, "elapsed_sec": 120.775}