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{"epoch": 1, "f_star": -0.30607739090919495, "n_oracle_calls": 248, "epoch_fa_scores": [-1.250249981880188, -1.4524712562561035, -1.4536315202713013, -1.0350128412246704, -1.1453883647918701, -1.282235026359558, -1.5312749147415161, -1.3000280857086182, -0.9172425866127014, -1.0711791515350342, -0.8659335374832153, -1.5457969903945923, -1.2454681396484375, -1.0818661451339722, -1.5085155963897705, -1.3450303077697754, -1.1039701700210571, -1.151698350906372, -0.9025832414627075, -1.1304469108581543, -1.0709266662597656, -1.192842960357666, -0.8378862142562866, -1.283769965171814, -1.4384284019470215, -0.9508373737335205, -1.1313046216964722, -1.165262222290039, -0.30607739090919495, -1.0766143798828125, -1.3034420013427734, -0.9784064888954163, -1.2366024255752563, -1.0581774711608887, -1.1126482486724854, -1.1793673038482666, -0.7489471435546875, -1.785880446434021, -1.614025354385376, -1.1647356748580933, -1.0693342685699463, -1.2436482906341553, -1.1851484775543213, 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"CCOc1ccc(OS(=O)(=O)c2ccc(Br)cc2)cc1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1"], "t_gen": 35.588, "t_surrogate": 0.0, "t_oracle": 35.588, "t_ddpp": 4.715, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 50, "cumulative_ddpp_steps": 100, "wall_sec": 77.815, "elapsed_sec": 40.303}
{"epoch": 2, "f_star": -0.30607739090919495, "n_oracle_calls": 372, "epoch_fa_scores": [-1.1836432218551636, -1.140608549118042, -1.2131133079528809, -1.1439809799194336, -1.053373098373413, -1.1482667922973633, -1.3132073879241943, -1.035642385482788, -1.0668003559112549, -1.1008118391036987, -1.0897554159164429, -0.9898378849029541, -1.5579864978790283, -1.2781360149383545, -0.9748089909553528, -1.1027864217758179, -1.2502552270889282, -1.0444082021713257, -1.0370891094207764, -1.2101057767868042, -1.0390071868896484, -0.9383188486099243, -0.9404845237731934, -0.9706992506980896, -1.1038353443145752, -0.8207660913467407, -1.0805253982543945, -1.879225730895996, -1.1165142059326172, -1.772054672241211, -0.48044753074645996, -1.3600162267684937, -0.9814110994338989, -1.0713474750518799, -1.057808518409729, -0.9750706553459167, -1.2538195848464966, -0.9768655896186829, -1.747053861618042, -1.19094979763031, -1.3224140405654907, -1.315233588218689, -1.4560050964355469, 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"O=C(CCN=C(O)Nc1ccccc1)NCc1ccccc1"], "t_gen": 35.104, "t_surrogate": 0.0, "t_oracle": 35.104, "t_ddpp": 4.931, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 75, "cumulative_ddpp_steps": 150, "wall_sec": 117.851, "elapsed_sec": 40.035}
{"epoch": 3, "f_star": -0.30607739090919495, "n_oracle_calls": 496, "epoch_fa_scores": [-0.9941966533660889, -1.2657164335250854, -1.0459665060043335, -1.1131194829940796, -1.5211149454116821, -0.9934127330780029, -1.4970213174819946, -1.6913390159606934, -1.531120777130127, -1.4957420825958252, -1.4054386615753174, -1.3287001848220825, -1.0199912786483765, -1.3771824836730957, -0.5410670042037964, -1.2087059020996094, -1.2364187240600586, -1.1030837297439575, -0.9578588008880615, -1.2097669839859009, -0.8744922876358032, -1.165683388710022, -1.2742934226989746, -0.9683739542961121, -1.1055576801300049, -1.034844994544983, -0.9665641188621521, -1.2525370121002197, -1.643318772315979, -0.9314268827438354, -1.2060877084732056, -1.526362419128418, -0.9820808172225952, -1.225693702697754, -1.1822121143341064, -0.5466667413711548, -1.2672724723815918, -1.2743641138076782, -1.2199623584747314, -1.2423843145370483, -1.4079385995864868, -1.1716907024383545, -1.6216225624084473, 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{"epoch": 5, "f_star": -0.2988300919532776, "n_oracle_calls": 744, "epoch_fa_scores": [-1.292473316192627, -1.112756371498108, -1.3794105052947998, -1.425812840461731, -1.4756007194519043, -0.4507529139518738, -1.0480412244796753, -0.8613697290420532, -1.6494839191436768, -0.9969151020050049, -1.506481409072876, -0.886802077293396, -0.9919590950012207, -1.1400492191314697, -0.8327628970146179, -2.0103135108947754, -1.0142474174499512, -0.8841564655303955, -1.7471576929092407, -1.5047963857650757, -1.149965763092041, -0.9231200814247131, -1.0282174348831177, -0.9509904980659485, -1.3480184078216553, -1.046142339706421, -0.9181858897209167, -1.0485368967056274, -1.1304079294204712, -1.5457276105880737, -1.034308910369873, -0.9732632040977478, -1.2390241622924805, -1.594402551651001, -0.9335699081420898, -0.847420334815979, -0.4830644130706787, -1.0735998153686523, -1.2081884145736694, -1.3371223211288452, -0.4131409525871277, -1.0191624164581299, -0.9622328281402588, -0.955554723739624, 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{"epoch": 6, "f_star": -0.2988300919532776, "n_oracle_calls": 868, "epoch_fa_scores": [-1.3493331670761108, -1.352079153060913, -1.3407164812088013, -1.0158019065856934, -1.131396770477295, -1.2943508625030518, -1.4265623092651367, -1.2114524841308594, -1.1814979314804077, -1.0855205059051514, -0.8135888576507568, -0.8901936411857605, -1.4862594604492188, -1.2563594579696655, -1.406714916229248, -0.7277583479881287, -1.2120040655136108, -1.0246020555496216, -1.097466230392456, -1.101474642753601, -1.122780680656433, -1.166178584098816, -0.7508273124694824, -1.3620792627334595, -0.9458866715431213, -1.2913240194320679, -1.000447392463684, -1.1119534969329834, -1.3730422258377075, -1.2569613456726074, -1.086462140083313, -1.0465753078460693, -1.0141104459762573, -1.0795270204544067, -1.3963452577590942, -0.8726015686988831, -1.2059996128082275, -1.3472731113433838, -0.863886833190918, -1.1891785860061646, -0.9418603181838989, -1.5232208967208862, -0.9290945529937744, -1.219232201576233, 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{"epoch": 7, "f_star": -0.2988300919532776, "n_oracle_calls": 992, "epoch_fa_scores": [-1.098688006401062, -1.3702722787857056, -1.1510294675827026, -1.5137676000595093, -1.2718690633773804, -1.036957859992981, -0.7872439026832581, -0.8828075528144836, -0.9995473623275757, -1.0919743776321411, -1.2131015062332153, -1.1952898502349854, -1.5802252292633057, -0.7957379817962646, -0.8982332348823547, -1.0001170635223389, -1.941625952720642, -0.8412244319915771, -1.4583755731582642, -0.9725210666656494, -1.0616768598556519, -0.9761500358581543, -1.149351716041565, -0.9217115640640259, -0.9023740291595459, -1.376962423324585, -1.0136985778808594, -1.5517427921295166, -1.5400505065917969, -1.2396098375320435, -1.2228416204452515, -1.4015876054763794, -1.1203862428665161, -1.2606711387634277, -1.21149480342865, -0.9450427293777466, -1.2922500371932983, -1.2231450080871582, -1.1095658540725708, -0.884026825428009, -0.8614664077758789, -1.0136573314666748, -0.9222679138183594, 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{"epoch": 8, "f_star": -0.13358356058597565, "n_oracle_calls": 1116, "epoch_fa_scores": [-0.9270604848861694, -1.0947656631469727, -1.4708855152130127, -0.7074577808380127, -1.5296134948730469, -0.9058250188827515, -1.1367791891098022, -1.4277054071426392, -0.9054605960845947, -0.15823829174041748, -1.028607726097107, -1.0070765018463135, -1.0704143047332764, -0.7683233618736267, -1.1389318704605103, -1.0310240983963013, -1.104244351387024, -0.921441912651062, -0.9997537732124329, -0.875629723072052, -1.4750977754592896, -1.142350435256958, -0.8969528675079346, -1.148074984550476, -1.1702452898025513, -0.5425671339035034, -0.13358356058597565, -0.6009683609008789, -0.8619025945663452, -1.0268088579177856, -1.287304162979126, -1.4123058319091797, -0.8769745230674744, -0.9364044666290283, -0.42637261748313904, -0.9993540644645691, -0.96719890832901, -1.0292532444000244, -1.2643604278564453, -0.9235372543334961, -1.0547291040420532, -0.9039313197135925, -0.6728426218032837, 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{"epoch": 9, "f_star": -0.13358356058597565, "n_oracle_calls": 1240, "epoch_fa_scores": [-1.1203120946884155, -0.9676669239997864, -0.952545166015625, -1.3893362283706665, -1.2750173807144165, -1.0812644958496094, -1.480123519897461, -1.2824809551239014, -1.3343684673309326, -1.471582055091858, -1.2817482948303223, -0.47880280017852783, -0.7663514018058777, -0.6818854808807373, -0.9110849499702454, -1.132398247718811, -0.7490705251693726, -1.5200999975204468, -1.0020495653152466, -1.2855842113494873, -1.2670716047286987, -1.1070476770401, -0.9512433409690857, -1.0703210830688477, -1.021783471107483, -0.966381311416626, -0.8775635957717896, -0.9696771502494812, -1.4627853631973267, -1.462780475616455, -1.0094696283340454, -1.0889219045639038, -1.0361157655715942, -1.798588752746582, -1.2210462093353271, -0.7592514753341675, -0.2059198021888733, -0.8399993181228638, -1.0307791233062744, -1.1129082441329956, -1.0552839040756226, -0.5387871861457825, -1.0646119117736816, 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{"epoch": 10, "f_star": -0.13358356058597565, "n_oracle_calls": 1364, "epoch_fa_scores": [-0.9659548401832581, -0.8739281892776489, -0.8772497177124023, -1.1997190713882446, -1.3511807918548584, -0.9955069422721863, -1.211907148361206, -0.7575307488441467, -0.7315248847007751, -0.7958250641822815, -0.6535199284553528, -0.8486093282699585, -1.1613531112670898, -1.2897577285766602, -0.31061676144599915, -1.1667766571044922, -0.6995986700057983, -0.9089235663414001, -0.5349171757698059, -0.9024040102958679, -0.969215452671051, -0.5880519151687622, -1.4035537242889404, -1.24837327003479, -0.9409834742546082, -0.8893597722053528, -0.8366224765777588, -0.7970803380012512, -1.3279876708984375, -0.7216386795043945, -0.8963380455970764, -0.7468357682228088, -0.696144163608551, -1.0325918197631836, -0.7476896643638611, -0.7029004096984863, -0.780921220779419, -0.8802738785743713, -1.1490689516067505, -1.3721253871917725, -2.5206708908081055, -0.8796204328536987, -0.8660028576850891, 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"O=C(N[C@H]1CCCN(c2nn[n-]n2)C1)c1cc2ccccc2s1", "Cn1cc(NC(=O)c2csc(-c3ccc(Br)cc3)n2)nn1", "CCn1cc(C[NH+]2CC[C@H](c3ccc(Cl)cc3)[C@@H](C)C2)nn1", "COc1ccc(C(=O)Nc2c(C)cc(C)c(C)c2Br)cc1", "O=C(CCc1ccc(F)nc1)NCc1ccc(Br)cc1Cl", "O=C(Nc1ccc(F)nc1)c1ccc(OC(F)(F)F)cc1", "O[C@]1(Cc2ccccc2Br)CC[NH+](Cc2ccc(F)cc2)C1", "CCc1nc(C)c(C(=O)Nc2ccc(Cl)c(F)c2)c(C)n1", "CCc1nnc(CNC(=O)c2ccc(C)cc2)s1", "Fc1cc(Cl)ccc1Cc1noc(Cc2ccc(Br)cc2)n1", "Cc1ccc(OCc2nc(-c3ccc(F)cc3)no2)c(Cl)c1", "COc1ccc(NC(=O)c2c(F)cc(Br)cc2F)cc1F", "CC[C@@H]1C[C@H](NC(=O)[C@@H](C)c2ccc(Br)cc2)CC[NH+]1C", "Cc1ncc(C(=O)NC[C@@H]2COc3cc(F)ccc3C2)s1", "Cc1nc(CNC(=O)c2ccc(Cl)c3cccnc23)cs1", "CCn1cc(C(=O)NCc2ccc(Br)cc2)cn1", "CCc1nc(C(=O)NCc2ccc(F)nc2)cs1", "O=C(N[C@H]1CCCN(c2ccc(F)cc2F)C1)[C@H]1CCCCO1", "CC1CCN(CC(=O)NS(=O)(=O)c2cc(Br)ccc2F)CC1", "O=C(NCc1ccc(F)c(Br)c1)N1CC[C@@H]2CCCC[C@H]21", "CC(=O)N1CCN(C(=O)Nc2ccc(Br)c(I)c2)CC1", "Fc1ccc(C[NH+]2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Fc1cc(Br)ccc1-c1noc(COc2ccc(Br)cc2)n1", 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"Cc1nc([C@@H]2CCC[C@@H](NC(=O)c3ccc(Cl)s3)C2)no1", "Cn1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "Cc1nsc(NC(=O)N2CCC(c3ncc(C)s3)CC2)n1", "CN1CCC[C@]2(C1)C[NH+](Cc1nc(-c3ccc(F)cc3)cs1)CCO2", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)no1", "Cc1ccc(C(=O)N2CC[NH+](Cc3csc(C)n3)CC2)s1", "Cc1ccc(C(=O)N[C@H]2CCN(c3ncc(C)s3)C2)cn1", "Cn1cc(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)cn1", "Cc1ccc(-c2nc(C(=O)Nc3nnc(C)s3)cs2)cc1", "Cc1csc(NC(=O)c2cnnn2-c2ccc(F)cc2)n1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Clc1ccc(OCc2noc(-c3ccc(Br)cn3)n2)c(Cl)c1", "c1ccc(C[NH+]2CCC(c3noc(-c4ccccc4)n3)CC2)cc1", "Cc1ccc(CCC(=O)NCc2ccc(F)cc2F)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(C)cc3)CC2)cc1", "Cc1nc(C(=O)N[C@@H]2CCN(c3ccc(F)cc3)C2)cs1", "Cc1nc(NC(=O)c2csc(-c3ccc(F)cc3)n2)n[nH]1", "COc1cc(Br)c(N)cc1NC(=O)c1ccc(F)cc1F", "COc1cccc(C(=O)NC[C@H]2CC[NH+](C)C2)c1", "O=C(Nc1ccc(F)c(F)c1)c1csc(-c2cccs2)n1", "Cc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)s1", "Cc1ccc(C(=O)NC2CCN(c3ccccn3)CC2)c(Cl)c1", 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"t_oracle": 34.224, "t_ddpp": 4.388, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 275, "cumulative_ddpp_steps": 550, "wall_sec": 439.371, "elapsed_sec": 38.611}
{"epoch": 11, "f_star": -0.13358356058597565, "n_oracle_calls": 1488, "epoch_fa_scores": [-0.555358350276947, -1.5049114227294922, -0.9474965929985046, -1.2622100114822388, -1.3594989776611328, -1.1357134580612183, -0.9686839580535889, -1.538015365600586, -1.016467571258545, -0.9160141944885254, -0.7568492889404297, -0.8534335494041443, -1.540360689163208, -0.8887906670570374, -0.9729002118110657, -1.3413174152374268, -1.2735682725906372, -0.9015794396400452, -1.4646505117416382, -1.2450599670410156, -1.0280779600143433, -1.3356627225875854, -1.38467276096344, -0.6872263550758362, -1.5468600988388062, -1.610369086265564, -0.7121251821517944, -1.0781553983688354, -1.3289828300476074, -1.1445037126541138, -0.6607759594917297, -1.1007858514785767, -1.0966243743896484, -1.13555109500885, -1.070997714996338, -1.2457361221313477, -0.8200511932373047, -0.956378698348999, -1.421924352645874, -1.134128212928772, -0.9362959861755371, -1.1528680324554443, -0.6952488422393799, -1.129239559173584, 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"Cc1cc(-c2ccccc2)nc(NCc2ccc(Cl)cc2)n1"], "t_gen": 34.958, "t_surrogate": 0.0, "t_oracle": 34.958, "t_ddpp": 4.316, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 300, "cumulative_ddpp_steps": 600, "wall_sec": 478.645, "elapsed_sec": 39.274}
{"epoch": 12, "f_star": -0.10860104858875275, "n_oracle_calls": 1612, "epoch_fa_scores": [-0.9351030588150024, -1.227385401725769, -1.2610392570495605, -0.8779913783073425, -0.8207846283912659, -1.125033974647522, -0.7565025687217712, -0.54121333360672, -0.8604891896247864, -0.8281210064888, -0.26792582869529724, -1.338193416595459, -1.5588418245315552, -0.8402231931686401, -0.8774566054344177, -0.9311361312866211, -0.8126912713050842, -1.3904204368591309, -0.7775262594223022, -1.113431692123413, -1.1997275352478027, -0.46718183159828186, -0.9643446207046509, -0.45412659645080566, -0.9301290512084961, -1.2426356077194214, -0.8506860136985779, -0.7928971648216248, -1.114769458770752, -1.0157960653305054, -1.0449057817459106, -0.9914069771766663, -1.4723199605941772, -1.245117425918579, -0.978041410446167, -0.988612949848175, -0.7468559741973877, -1.2340070009231567, -1.0112074613571167, -0.823049783706665, -1.050095558166504, -0.9596250057220459, -0.5882320404052734, 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{"epoch": 13, "f_star": -0.035320401191711426, "n_oracle_calls": 1736, "epoch_fa_scores": [-1.0826834440231323, -1.4512743949890137, -0.8154288530349731, -1.7373180389404297, -0.8774775266647339, -1.218536615371704, -0.46999430656433105, -1.037940263748169, -1.3401380777359009, -1.8207124471664429, -0.5964832901954651, -1.1234641075134277, -1.252275824546814, -0.890393078327179, -0.9871443510055542, -0.9422479271888733, -1.248410940170288, -0.8929895162582397, -0.8969417810440063, -0.833763837814331, -0.9416543841362, -0.4215686023235321, -1.0712194442749023, -0.9593920111656189, -0.8799242973327637, -1.1136428117752075, -0.6720685958862305, -1.0953713655471802, -2.126345634460449, -1.6200215816497803, -1.3192799091339111, -0.6335073709487915, -1.0900554656982422, -0.8948764204978943, -0.5222502946853638, -0.035320401191711426, -0.9941482543945312, -0.5685094594955444, -1.1924934387207031, -1.6259874105453491, -1.210830569267273, -0.9020004868507385, -1.0729931592941284, 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700, "wall_sec": 555.394, "elapsed_sec": 38.7}
{"epoch": 14, "f_star": -0.035320401191711426, "n_oracle_calls": 1860, "epoch_fa_scores": [-0.9429629445075989, -0.8839724659919739, -0.9551283717155457, -0.7896539568901062, -1.198068618774414, -0.7239890098571777, -1.187310814857483, -0.9865172505378723, -0.9757644534111023, -1.1561919450759888, -1.2041453123092651, -0.5868613123893738, -1.0691787004470825, -0.7781884074211121, -1.1271142959594727, -1.0438307523727417, -0.737714946269989, -1.220431923866272, -1.399715542793274, -0.8021014332771301, -1.093176007270813, -0.7073124647140503, -1.0802628993988037, -0.9876781105995178, -1.429854154586792, -0.5664622783660889, -0.7473816871643066, -0.6711071729660034, -0.6819549202919006, -0.9204410910606384, -1.0861992835998535, -0.8873507380485535, -1.0069704055786133, -0.8917449116706848, -1.331475019454956, -0.13629832863807678, -0.7420878410339355, -0.8762209415435791, -0.9920874834060669, -0.8361638784408569, -1.0218476057052612, -1.4725874662399292, -1.412837028503418, 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{"epoch": 17, "f_star": -0.035320401191711426, "n_oracle_calls": 2232, "epoch_fa_scores": [-0.8737630248069763, -0.9543435573577881, -1.2887392044067383, -1.104936957359314, -1.1024000644683838, -1.3576685190200806, -0.7448431253433228, -0.7442493438720703, -1.172705888748169, -0.9123643040657043, -1.1663377285003662, -1.386494517326355, -0.9903778433799744, -0.9481913447380066, -0.9092628955841064, -1.106600284576416, -0.8302983045578003, -0.4120551347732544, -0.6113756895065308, -1.2602488994598389, -1.211430549621582, -1.0616687536239624, -0.7408580780029297, -1.1932281255722046, -0.986821174621582, -1.3875467777252197, -1.1995668411254883, -0.7135065793991089, -0.9409642219543457, -1.5585057735443115, -0.8775495886802673, -0.8936678767204285, -0.9834572076797485, -1.277899980545044, -1.1626039743423462, -0.9890440106391907, -0.9048359990119934, -0.6935791373252869, -0.8691109418869019, -0.9349770545959473, -1.5112745761871338, -1.4882625341415405, -1.2479418516159058, 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{"epoch": 18, "f_star": -0.035320401191711426, "n_oracle_calls": 2356, "epoch_fa_scores": [-0.8015125393867493, -0.9428452849388123, -1.027334451675415, -0.9623211622238159, -0.8997126221656799, -0.5523248314857483, -0.6841089725494385, -0.9987484216690063, -0.7532655596733093, -0.899696409702301, -0.9465820789337158, -0.9660179018974304, -0.7567495107650757, -1.1155023574829102, -0.8050910234451294, -0.8725575804710388, -0.7240272164344788, -0.5058030486106873, -1.3703866004943848, -0.8553186655044556, -0.9811722040176392, -1.1744745969772339, -0.8804823756217957, -0.8196497559547424, -0.7430387735366821, -1.0295355319976807, -0.9335793852806091, -0.9386656284332275, -0.694898784160614, -0.9306454062461853, -1.2203443050384521, -1.035901665687561, -0.7525464296340942, -1.1611230373382568, -0.9661015272140503, -0.695356011390686, -1.3381237983703613, -1.0936647653579712, -0.9843437075614929, -0.8970179557800293, -0.8472947478294373, -0.884779155254364, -0.9355201125144958, 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"CC(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1", "O=C(CSc1ccccc1)Nc1ccc2c(c1)CCCC2"], "t_gen": 35.299, "t_surrogate": 0.0, "t_oracle": 35.299, "t_ddpp": 4.263, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 475, "cumulative_ddpp_steps": 950, "wall_sec": 752.211, "elapsed_sec": 39.562}
{"epoch": 19, "f_star": -0.035320401191711426, "n_oracle_calls": 2480, "epoch_fa_scores": [-0.4747801125049591, -0.4428388178348541, -1.3146331310272217, -1.190945029258728, -0.8370339274406433, -0.8817164301872253, -1.1400972604751587, -0.8396744132041931, -0.8643194437026978, -0.7058910727500916, -1.5296913385391235, -0.6625730395317078, -0.900475025177002, -1.1754218339920044, -1.0193629264831543, -1.2714159488677979, -0.45846787095069885, -1.108703851699829, -1.1838361024856567, -0.85195392370224, -1.0700018405914307, -0.7170118093490601, -1.0337412357330322, -1.0029699802398682, -1.0188101530075073, -1.439786672592163, -0.8317093849182129, -1.849835991859436, -1.3890801668167114, -1.0494694709777832, -0.4770430624485016, -1.1003867387771606, -1.3019431829452515, -0.9640434980392456, -1.0322718620300293, -0.35445430874824524, -1.3931355476379395, -0.9110936522483826, -0.8488969206809998, -1.4229834079742432, -0.9648847579956055, -1.3311798572540283, -1.5322836637496948, 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{"epoch": 20, "f_star": -0.035320401191711426, "n_oracle_calls": 2604, "epoch_fa_scores": [-0.7226871848106384, -1.0895670652389526, -0.8291131258010864, -0.7657364010810852, -0.8067392706871033, -0.8224694728851318, -1.0723283290863037, -1.2470580339431763, -1.182335376739502, -0.6106613874435425, -1.2601746320724487, -0.7374651432037354, -1.2932183742523193, -0.9858562350273132, -1.4059195518493652, -0.6854501366615295, -1.306762456893921, -0.8766509294509888, -0.8226693868637085, -1.2810697555541992, -0.8208998441696167, -0.683824896812439, -1.4294724464416504, -1.0968987941741943, -0.7756083607673645, -0.9447331428527832, -0.9452138543128967, -0.8816078901290894, -1.3550293445587158, -1.283915400505066, -1.1928006410598755, -1.0831297636032104, -0.7627913355827332, -1.0261280536651611, -1.1353216171264648, -0.7475096583366394, -0.9329382181167603, -1.0271642208099365, -0.9279574751853943, -0.88404381275177, -1.1168204545974731, -0.9571967124938965, -0.7250970602035522, 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{"epoch": 25, "f_star": -0.035320401191711426, "n_oracle_calls": 3224, "epoch_fa_scores": [-1.5935698747634888, -0.7981318831443787, -1.0705821514129639, -0.8592746257781982, -1.3256967067718506, -0.7382210493087769, -1.0717310905456543, -0.8559501767158508, -0.9971602559089661, -0.30084940791130066, -1.116188645362854, -0.9596498012542725, -1.1161304712295532, -0.5206193327903748, -1.1901546716690063, -1.7606950998306274, -0.7923219799995422, -0.7927215099334717, -0.9271382689476013, -0.7353710532188416, -1.0379514694213867, -0.9328077435493469, -0.8423686623573303, -1.43675696849823, -1.3648561239242554, -0.9260172247886658, -1.126749038696289, -0.6114502549171448, -0.8893744349479675, -1.1204357147216797, -1.4251866340637207, -0.9619486927986145, -0.8873571157455444, -0.6911206245422363, -0.9992380142211914, -0.8014035224914551, -0.9453902840614319, -1.1006571054458618, -0.7153898477554321, -0.4343454837799072, -0.9778738021850586, -1.1376522779464722, -0.8763716220855713, 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"Nc1ccc(C(=O)NC2CN(c3ccc(F)cc3)C2)nc1", "O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(I)cc1"], "t_gen": 35.474, "t_surrogate": 0.0, "t_oracle": 35.474, "t_ddpp": 4.361, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 650, "cumulative_ddpp_steps": 1300, "wall_sec": 1028.56, "elapsed_sec": 39.835}
{"epoch": 26, "f_star": -0.035320401191711426, "n_oracle_calls": 3348, "epoch_fa_scores": [-0.7666605114936829, -1.211029291152954, -0.6573235392570496, -0.8100619912147522, -0.984946608543396, -1.0531797409057617, -0.8976342082023621, -0.6692056059837341, -0.8364024758338928, -1.1259359121322632, -0.9903708696365356, -0.7817007303237915, -0.6570091247558594, -0.6531049013137817, -0.7601345777511597, -0.7602481245994568, -0.7019620537757874, -1.1638010740280151, -0.9260289669036865, -0.8772233724594116, -0.5238949060440063, -1.1370538473129272, -0.861812949180603, -0.7598199248313904, -0.7585969567298889, -0.656454861164093, -0.9621636271476746, -0.07081884890794754, -0.9558583498001099, -0.7575586438179016, -0.7582791447639465, -0.8565747737884521, -0.25493037700653076, -0.7883784174919128, -1.110917568206787, -0.8752387762069702, -1.2703884840011597, -0.8636779189109802, -0.9007795453071594, -0.739370584487915, -0.8955383896827698, -0.7800061702728271, -0.9904558658599854, 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{"epoch": 31, "f_star": 0.004299319814890623, "n_oracle_calls": 3968, "epoch_fa_scores": [-0.9577653408050537, -0.6133997440338135, -0.7593628764152527, -1.0799111127853394, -0.8494710922241211, -0.49776360392570496, -1.3932666778564453, -1.137965202331543, -0.45389318466186523, -0.971489667892456, -1.1223455667495728, -0.9254431128501892, -0.9417901039123535, -0.7565107941627502, -0.9911226630210876, -1.1357523202896118, -0.9021452069282532, -0.7105628252029419, -0.8309233784675598, -0.6975952982902527, -1.0087394714355469, -0.8067535758018494, -1.0318496227264404, -1.1015188694000244, -0.9711983799934387, -0.9588055610656738, -1.208086371421814, -1.0323699712753296, -1.0443285703659058, -0.9439710378646851, -0.7137147784233093, -0.9848859310150146, -1.10774827003479, -0.7951709628105164, -0.8231413960456848, -1.0924793481826782, -0.9939775466918945, -0.8801383972167969, -1.6180331707000732, -0.7720175385475159, -0.7485666275024414, -0.5978297591209412, -1.0721049308776855, 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{"epoch": 32, "f_star": 0.004299319814890623, "n_oracle_calls": 4092, "epoch_fa_scores": [-1.1513400077819824, -0.5751773715019226, -0.6894622445106506, -0.842759907245636, -0.797028660774231, -1.3641752004623413, -1.0529899597167969, -0.6241347789764404, -0.8862585425376892, -0.9811670780181885, -1.065874457359314, -1.5410257577896118, -1.0751506090164185, -0.9161508679389954, -0.8470457792282104, -1.1618231534957886, -1.1963053941726685, -0.5804079174995422, -1.345421314239502, -0.9347087144851685, -0.7261708974838257, -0.7898703813552856, -0.6338807344436646, -0.9660942554473877, -0.5787485241889954, -0.6702284812927246, -0.8774372339248657, -0.7587297558784485, -0.7185197472572327, -1.1839722394943237, -0.7337673306465149, -0.6174589395523071, -1.1812866926193237, -1.2086914777755737, -0.8818448781967163, -0.496558278799057, -0.63841712474823, -0.5373913645744324, -1.4669253826141357, -0.7570937871932983, -1.0702682733535767, -0.6819375157356262, -0.37588804960250854, 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{"epoch": 39, "f_star": 0.004299319814890623, "n_oracle_calls": 4960, "epoch_fa_scores": [-1.0739424228668213, -0.6879432201385498, -1.5739670991897583, -0.7353470921516418, -0.7992297410964966, -0.7979121804237366, -0.7929043173789978, -0.650874137878418, -0.9523304104804993, -1.4745314121246338, -1.3139731884002686, -1.0433131456375122, -0.7327091693878174, -0.848318874835968, -0.8636803030967712, -0.9215697050094604, -0.9445826411247253, -0.9574264883995056, -0.6307821869850159, -0.8753098249435425, -1.35457181930542, -0.9007266163825989, -0.900945782661438, -1.0297529697418213, -0.900160551071167, -1.116160273551941, -0.6879821419715881, -1.1900670528411865, -0.7371028065681458, -1.014726996421814, -0.7654444575309753, -1.3160332441329956, -1.1124571561813354, -0.7684394121170044, -0.686089813709259, -0.9080638289451599, -1.090823769569397, -0.698112964630127, -1.4882638454437256, -1.0293771028518677, -1.277120590209961, -1.2480130195617676, -1.2087513208389282, 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"t_gen": 35.047, "t_surrogate": 0.0, "t_oracle": 35.047, "t_ddpp": 4.469, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1075, "cumulative_ddpp_steps": 2150, "wall_sec": 1706.884, "elapsed_sec": 39.516}
{"epoch": 43, "f_star": 0.004299319814890623, "n_oracle_calls": 5456, "epoch_fa_scores": [-0.6490837931632996, -0.6867774128913879, -1.4175739288330078, -1.0545973777770996, -1.4262094497680664, -0.8003048300743103, -1.2914868593215942, -1.1841130256652832, -1.1739686727523804, -0.7281174063682556, -1.8852243423461914, -1.019059658050537, -1.3535569906234741, -1.4784700870513916, -1.0579028129577637, -1.1915178298950195, -0.5408053398132324, -1.041163682937622, -0.8596733808517456, -0.7618150115013123, -0.9314791560173035, -1.1182717084884644, -1.0338258743286133, -0.9556881785392761, -1.1530165672302246, -1.2009832859039307, -1.1415714025497437, -0.8291328549385071, -1.0213806629180908, -0.6761602163314819, -1.1064263582229614, -1.3983386754989624, -0.887451171875, -1.4302960634231567, -1.2319867610931396, -1.058985710144043, -1.274105429649353, -1.2893935441970825, -0.6421197652816772, -1.2327395677566528, -1.041459560394287, -1.3228271007537842, -1.1509064435958862, 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{"epoch": 44, "f_star": 0.004299319814890623, "n_oracle_calls": 5580, "epoch_fa_scores": [-0.9599435925483704, -0.8679468631744385, -0.6337569952011108, -0.7059555649757385, -1.0803951025009155, -0.8684815764427185, -1.1704572439193726, -1.073163390159607, -1.2037698030471802, -1.1358312368392944, -0.6601084470748901, -0.8589445948600769, -1.0833871364593506, -0.9794643521308899, -0.824515700340271, -0.7488573789596558, -0.6328123807907104, -0.8736824989318848, -0.8274465799331665, -0.740477979183197, -0.9604474306106567, -1.400726079940796, -1.0832802057266235, -1.453474521636963, -1.133264183998108, -0.9023025035858154, -1.1173559427261353, -1.1773470640182495, -0.7418684363365173, -1.1143704652786255, -1.1457682847976685, -1.0635762214660645, -1.0921471118927002, -0.8600581288337708, -0.7413212060928345, -0.8759410381317139, -0.7953799366950989, -1.0211819410324097, -0.8329200744628906, -1.4258859157562256, -0.8516269326210022, -1.1739522218704224, -0.5487579703330994, 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{"epoch": 45, "f_star": 0.004299319814890623, "n_oracle_calls": 5704, "epoch_fa_scores": [-0.9153271317481995, -0.8481212854385376, -0.6622006297111511, -0.9020798802375793, -0.9578758478164673, -1.0583289861679077, -0.7862975597381592, -0.9174920916557312, -0.46111348271369934, -0.8116270303726196, -0.7345733642578125, -0.5080256462097168, -1.1833113431930542, -0.6269862651824951, -0.8074955344200134, -0.9101005792617798, -1.3750756978988647, -0.8418869376182556, -1.0855587720870972, -0.5710570812225342, -1.2708663940429688, -1.0041310787200928, -0.5994642972946167, -1.1005429029464722, -0.8887720108032227, -0.6889941096305847, -1.0384066104888916, -1.3308424949645996, -0.7466633319854736, -0.7422637939453125, -0.9987812638282776, -1.6434931755065918, -0.7334089875221252, -1.3510327339172363, -0.45068758726119995, -1.2726376056671143, -0.5900540947914124, -1.1481069326400757, -1.226876139640808, -1.0394536256790161, -0.6721251010894775, -0.7033888101577759, -0.924378514289856, 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"Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1", "O=C(NCc1nc2c(s1)CCCC2)c1ccc(Cl)cc1F"], "t_gen": 35.656, "t_surrogate": 0.0, "t_oracle": 35.656, "t_ddpp": 4.295, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1250, "cumulative_ddpp_steps": 2500, "wall_sec": 1991.82, "elapsed_sec": 39.951}
{"epoch": 50, "f_star": 0.004299319814890623, "n_oracle_calls": 6324, "epoch_fa_scores": [-1.1835851669311523, -1.024899959564209, -1.2370753288269043, -1.1145598888397217, -0.9641456007957458, -2.0169544219970703, -1.2898842096328735, -0.7040269374847412, -0.8370463848114014, -0.9577601552009583, -0.6491254568099976, -1.3148868083953857, -0.6892394423484802, -0.6190328001976013, -1.1197655200958252, -1.921129822731018, -0.6576766967773438, -0.37528857588768005, -0.5401771068572998, -0.965095579624176, -0.9277358055114746, -1.4694370031356812, -1.3600610494613647, -0.8918061852455139, -1.0048353672027588, -0.6258527636528015, -0.7665367126464844, -0.6819309592247009, -0.930648684501648, -0.9059181213378906, -1.1274646520614624, -1.2649203538894653, -0.7133227586746216, -1.0808968544006348, -0.9633908867835999, -0.9809393286705017, -0.6715396642684937, -0.5831958055496216, -0.5314977169036865, -1.3765530586242676, -0.7212425470352173, -1.0978095531463623, -0.7430839538574219, 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{"epoch": 55, "f_star": 0.004299319814890623, "n_oracle_calls": 6944, "epoch_fa_scores": [-1.3809009790420532, -0.7618823647499084, -1.1078078746795654, -0.9687711596488953, -0.680915355682373, -0.9343152046203613, -0.8515065312385559, -1.1605316400527954, -1.1812827587127686, -1.0252519845962524, -1.125044584274292, -0.7577285766601562, -1.106616735458374, -0.712439775466919, -0.46065568923950195, -0.946220338344574, -1.0453834533691406, -0.7527113556861877, -1.509545087814331, -0.6979355812072754, -1.1907795667648315, -0.8999980092048645, -0.9036493897438049, -1.039090871810913, -0.8333408832550049, -0.7570511698722839, -0.4971963167190552, -0.8469199538230896, -0.5374319553375244, -0.9494831562042236, -0.7495919466018677, -0.8551836609840393, -0.8670091032981873, -0.7269178628921509, -0.8793867826461792, -0.8732863068580627, -1.061171293258667, -0.7496117949485779, -0.7390455603599548, -1.142267107963562, -0.6730626225471497, -1.2718660831451416, -1.1879079341888428, 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34.961, "t_ddpp": 4.102, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1400, "cumulative_ddpp_steps": 2800, "wall_sec": 2235.789, "elapsed_sec": 39.064}
{"epoch": 56, "f_star": 0.004299319814890623, "n_oracle_calls": 7068, "epoch_fa_scores": [-1.304461121559143, -0.9036232233047485, -1.1141833066940308, -0.8299625515937805, -1.3880116939544678, -1.5202951431274414, -1.0291975736618042, -1.2438486814498901, -1.0434365272521973, -0.9445434808731079, -0.8766044974327087, -0.987729549407959, -0.7763171195983887, -1.0145362615585327, -1.0571357011795044, -0.7665743827819824, -1.4209861755371094, -1.0947794914245605, -1.0053728818893433, -0.9047547578811646, -0.5311752557754517, -0.8639479279518127, -0.4814351201057434, -0.9376665949821472, -0.5791472792625427, -1.4116753339767456, -0.8129740357398987, -1.4842861890792847, -0.9398592710494995, -1.2076733112335205, -0.8780751824378967, -0.6662315130233765, -1.0750291347503662, -1.585038185119629, -1.1004093885421753, -1.0364952087402344, -0.8797983527183533, -1.0960874557495117, -1.4305561780929565, -0.6744649410247803, -0.9607126712799072, -1.3770912885665894, -0.7917287349700928, 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{"epoch": 60, "f_star": 0.004299319814890623, "n_oracle_calls": 7564, "epoch_fa_scores": [-0.5562607645988464, -0.7840082049369812, -1.2623542547225952, -1.295154333114624, -0.6414849758148193, -0.9900221824645996, -0.9704225063323975, -1.0061439275741577, -1.11928129196167, -0.8080304265022278, -1.210715651512146, -0.7894095778465271, -0.7820377945899963, -0.7565581798553467, -1.2288239002227783, -0.8000472187995911, -1.0407685041427612, -0.8717555999755859, -0.8619706630706787, -0.9281349182128906, -0.8657289743423462, -0.7671612501144409, -1.2721196413040161, -1.1750168800354004, -1.117713212966919, -0.845954954624176, -1.2664287090301514, -0.8440237641334534, -0.5846623182296753, -0.9404747486114502, -0.7337883710861206, -0.6774705648422241, -0.37999990582466125, -0.4264783263206482, -0.6482831239700317, -0.8674865365028381, -1.3532702922821045, -1.0681512355804443, -0.8372637629508972, -0.7269449830055237, -1.4477750062942505, -1.5145009756088257, -1.1282902956008911, 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"C[NH+]1CCN(C(=O)c2ccc(Nc3nccnc3F)cc2)CC1", "Clc1ccc(CNc2nncnc2-c2ccc(Cl)cc2)cc1", "O=C(NC[C@@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)nc1"], "t_gen": 35.082, "t_surrogate": 0.0, "t_oracle": 35.082, "t_ddpp": 4.28, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1525, "cumulative_ddpp_steps": 3050, "wall_sec": 2434.531, "elapsed_sec": 39.361}
{"epoch": 61, "f_star": 0.004299319814890623, "n_oracle_calls": 7688, "epoch_fa_scores": [-0.7251268029212952, -1.0648541450500488, -0.7004369497299194, -0.6433119177818298, -1.374455451965332, -1.2432705163955688, -1.1618117094039917, -1.4485701322555542, -0.7458468675613403, -0.6454828977584839, -1.2911306619644165, -0.9093925356864929, -0.9752505421638489, -1.2002121210098267, -0.9403566122055054, -1.203210711479187, -1.0131109952926636, -1.178064227104187, -0.9338703155517578, -1.1082932949066162, -0.9000120759010315, -1.2483245134353638, -0.7657057046890259, -0.6889009475708008, -0.8670961260795593, -0.9812794923782349, -0.8308927416801453, -0.732547402381897, -0.7694702744483948, -1.1502221822738647, -0.5771247744560242, -0.8727079033851624, -1.6331584453582764, -1.389096975326538, -0.6086543798446655, -0.9657645225524902, -0.7966309189796448, -1.0960801839828491, -0.6251005530357361, -0.7701299786567688, -0.8430112600326538, -0.6417598128318787, -0.7452865242958069, 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{"epoch": 66, "f_star": 0.004299319814890623, "n_oracle_calls": 8308, "epoch_fa_scores": [-1.45492422580719, -1.0421972274780273, -1.2468770742416382, -1.0783073902130127, -0.9877458810806274, -0.9474250078201294, -1.3735365867614746, -0.945895791053772, -0.11790045350790024, -0.6001684665679932, -1.378271460533142, -1.2071970701217651, -1.1011950969696045, -0.9803431630134583, -1.0510141849517822, -1.2468875646591187, -1.2278767824172974, -0.965120255947113, -1.5562152862548828, -0.7360450029373169, -0.695419192314148, -1.2320237159729004, -0.9332041144371033, -1.2989085912704468, -0.7138361930847168, -0.8714098334312439, -0.9406428337097168, -0.8884546756744385, -1.160548448562622, -0.922355055809021, -0.5481601357460022, -0.7939759492874146, -0.8471720218658447, -1.1634114980697632, -0.7437775135040283, -1.3655145168304443, -0.8948594331741333, -0.7755270600318909, -1.0346896648406982, -1.140445590019226, -0.7431702017784119, -1.7733807563781738, -0.6987526416778564, 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4.497, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1675, "cumulative_ddpp_steps": 3350, "wall_sec": 2670.465, "elapsed_sec": 39.496}
{"epoch": 67, "f_star": 0.004299319814890623, "n_oracle_calls": 8432, "epoch_fa_scores": [-0.19080141186714172, -1.158827781677246, -0.9651093482971191, -1.1781471967697144, -1.2413183450698853, -1.343041181564331, -0.8008330464363098, -0.7090640068054199, -0.7738983035087585, -0.6712416410446167, -0.8818662762641907, -0.8927192091941833, -0.8342377543449402, -0.939286470413208, -0.7104657292366028, -1.2190009355545044, -1.055077075958252, -1.0945109128952026, -1.3999767303466797, -1.2832489013671875, -0.9570009112358093, -0.7908453345298767, -1.0285998582839966, -0.8075782060623169, -0.8900500535964966, -0.8936818242073059, -0.6899346709251404, -0.9816433787345886, -0.8532359600067139, -0.7273510098457336, -0.8439120650291443, -0.7404758334159851, -0.7160707712173462, -0.8130252361297607, -1.3700106143951416, -0.5599821209907532, -0.792087197303772, -0.546680748462677, -0.7546943426132202, -0.8747659921646118, -1.0515940189361572, -0.7021288275718689, -0.9003375172615051, 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{"epoch": 72, "f_star": 0.004299319814890623, "n_oracle_calls": 9052, "epoch_fa_scores": [-0.7805789113044739, -0.8890092372894287, -0.443378210067749, -0.9238261580467224, -0.4039808511734009, -0.7091038227081299, -1.3610872030258179, -0.8839155435562134, -0.6842027306556702, -0.7158195972442627, -0.969512403011322, -0.8618221282958984, -0.563022792339325, -0.9026253819465637, -0.7907891869544983, -0.8093947172164917, -0.678264856338501, -0.893127977848053, -0.8362888693809509, -0.7191012501716614, -0.7108346819877625, -1.043341875076294, -0.9311509728431702, -0.8660734295845032, -1.0086255073547363, -1.4501948356628418, -0.9077770113945007, -1.0215948820114136, -0.7875003218650818, -0.6180198192596436, -0.7690413594245911, -0.8777784705162048, -1.0387378931045532, -0.8631734251976013, -0.919151782989502, -0.7638232707977295, -0.8908749222755432, -1.1178702116012573, -1.6525249481201172, -1.550889492034912, -1.162239670753479, -0.7313664555549622, -0.7401391863822937, 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{"epoch": 73, "f_star": 0.004299319814890623, "n_oracle_calls": 9176, "epoch_fa_scores": [-0.8329076766967773, -1.148494839668274, -1.2761204242706299, -0.8825585246086121, -0.9844534397125244, -1.0777212381362915, -0.8342926502227783, -0.8538203835487366, -0.9461466073989868, -1.1799530982971191, -1.1142947673797607, -1.2813997268676758, -1.030840277671814, -1.0083063840866089, -1.2059061527252197, -0.8250574469566345, -1.1732820272445679, -1.4502131938934326, -1.092013955116272, -0.8969181776046753, -1.1794145107269287, -0.6679951548576355, -1.1223015785217285, -1.2199550867080688, -0.8589478135108948, -1.128779649734497, -1.1451966762542725, -0.9533214569091797, -1.4042773246765137, -0.9349744319915771, -0.5631991624832153, -0.4605027437210083, -1.1952104568481445, -0.7678442597389221, -1.1200312376022339, -0.794831395149231, -0.9710769057273865, -0.8428492546081543, -0.919628918170929, -0.6569924354553223, -1.0706843137741089, -0.8921931982040405, -0.7495197057723999, 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"Cc1nsc(N2CCC[C@H](NC(=O)c3cnc(Cl)s3)C2)n1", "O=C(Nc1ccc(Br)cc1F)[C@@H]1CCCN(c2ccncn2)C1", "C[C@@H]1CCC[C@@H](NC(=O)Nc2n[nH]c3ccc(Br)cc23)C1"], "t_gen": 35.588, "t_surrogate": 0.0, "t_oracle": 35.588, "t_ddpp": 4.517, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1950, "cumulative_ddpp_steps": 3900, "wall_sec": 3120.309, "elapsed_sec": 40.105}
{"epoch": 78, "f_star": 0.004299319814890623, "n_oracle_calls": 9796, "epoch_fa_scores": [-1.7621952295303345, -1.059299111366272, -0.8939234614372253, -1.335557460784912, -0.642430305480957, -0.8287355303764343, -0.8616713285446167, -0.968776524066925, -1.1402466297149658, -0.934394121170044, -1.281030297279358, -1.9773768186569214, -1.1609419584274292, -0.9913099408149719, -1.0601214170455933, -0.6192876100540161, -0.7925682067871094, -1.0366475582122803, -1.7157396078109741, -1.9277544021606445, -0.9221733212471008, -0.8589703440666199, -1.0617340803146362, -0.6365928053855896, -0.7868368029594421, -0.9116662740707397, -0.8079687356948853, -0.8613185286521912, -0.8568642735481262, -0.9148579835891724, -1.5018173456192017, -0.7754735350608826, -0.8832324147224426, -0.7393586039543152, -1.0846258401870728, -0.7535634636878967, -1.857502818107605, -1.0810511112213135, -0.7266793847084045, -1.5099124908447266, -1.8920586109161377, -1.6208378076553345, -1.051492691040039, 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"O=C(Nc1ccc(F)cc1F)c1ccc(C(F)(F)F)nn1"], "t_gen": 35.432, "t_surrogate": 0.0, "t_oracle": 35.432, "t_ddpp": 4.205, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1975, "cumulative_ddpp_steps": 3950, "wall_sec": 3159.946, "elapsed_sec": 39.637}
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"CC(=O)N1CCN(Cc2cc(F)ccc2C(=O)[O-])CC1"], "t_gen": 35.275, "t_surrogate": 0.0, "t_oracle": 35.275, "t_ddpp": 3.944, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2000, "cumulative_ddpp_steps": 4000, "wall_sec": 3199.166, "elapsed_sec": 39.219}
{"epoch": 80, "f_star": 0.004299319814890623, "n_oracle_calls": 10044, "epoch_fa_scores": [-0.9159473776817322, -0.9098139405250549, -1.633262038230896, -1.320655107498169, -0.6678997874259949, -0.9195907115936279, -1.1193345785140991, -0.6161894202232361, -1.058186650276184, -1.089236855506897, -0.8890509605407715, -0.8728572726249695, -1.2691317796707153, -1.4802005290985107, -1.5804753303527832, -0.690839946269989, -1.1851357221603394, -1.0900219678878784, -1.430831789970398, -1.0506782531738281, -0.9746438264846802, -1.1610116958618164, -0.7144416570663452, -0.9781707525253296, -0.7384868264198303, -0.7201271653175354, -1.0872917175292969, -1.0582786798477173, -1.5084679126739502, -1.1301811933517456, -1.1753928661346436, -1.100722312927246, -1.0709953308105469, -0.99447101354599, -0.8536470532417297, -0.7893969416618347, -1.2762596607208252, -0.703511655330658, -0.7012698650360107, -0.8434802889823914, -0.9114032983779907, -0.8693690299987793, -0.6690813302993774, 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{"epoch": 83, "f_star": 0.004299319814890623, "n_oracle_calls": 10416, "epoch_fa_scores": [-1.7992517948150635, -1.5591059923171997, -0.8252477049827576, -0.5420902371406555, -1.235156774520874, -0.8253549933433533, -0.6938143968582153, -0.7112180590629578, -0.9551149606704712, -0.6395745873451233, -0.8571360111236572, -0.8217365741729736, -0.6437934637069702, -1.4721752405166626, -0.8568400144577026, -1.1964694261550903, -1.0174756050109863, -0.8331976532936096, -0.5625725388526917, -0.9908245801925659, -1.7628278732299805, -0.7827948927879333, -0.9589160680770874, -0.906692385673523, -2.5206708908081055, -0.7560052871704102, -1.1300371885299683, -0.9169842004776001, -1.0134048461914062, -0.8278516530990601, -0.9398524165153503, -0.9016577005386353, -1.187461256980896, -1.2024884223937988, -0.9479288458824158, -1.0097241401672363, -0.9382620453834534, -0.9299413561820984, -0.9516774415969849, -1.1404874324798584, -1.6904875040054321, -1.4721229076385498, -1.2417410612106323, 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{"epoch": 84, "f_star": 0.004299319814890623, "n_oracle_calls": 10540, "epoch_fa_scores": [-0.6357659101486206, -0.6854674220085144, -0.876057505607605, -1.1469718217849731, -1.1443451642990112, -1.1280896663665771, -1.008072853088379, -1.6398241519927979, -0.8480011224746704, -0.793493926525116, -1.2066446542739868, -1.3720242977142334, -1.0590214729309082, -1.1562029123306274, -1.1344972848892212, -0.47166621685028076, -0.817578911781311, -0.9147114753723145, -0.9198573231697083, -1.091392993927002, -0.9204059839248657, -1.3658173084259033, -0.9949302077293396, -0.8140649795532227, -1.513583779335022, -0.7357843518257141, -0.8096874356269836, -0.8306703567504883, -1.3772157430648804, -0.722723662853241, -0.9481043219566345, -0.8576076626777649, -1.3065807819366455, -1.2109479904174805, -0.591405987739563, -1.4209978580474854, -0.8593381643295288, -0.868695855140686, -1.251570224761963, -0.9844089150428772, -0.7285991907119751, -0.961980938911438, -0.9602178931236267, 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"t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2200, "cumulative_ddpp_steps": 4400, "wall_sec": 3526.645, "elapsed_sec": 39.342}
{"epoch": 88, "f_star": 0.004299319814890623, "n_oracle_calls": 11036, "epoch_fa_scores": [-0.6739449501037598, -0.8222578763961792, -0.7394924163818359, -0.4606453776359558, -1.7192566394805908, -0.7291824221611023, -0.7891510725021362, -1.0508368015289307, -0.9176235198974609, -1.3530123233795166, -0.8117175102233887, -0.6556400656700134, -0.7386410236358643, -0.8876007199287415, -0.9388481974601746, -1.5705890655517578, -1.384487509727478, -0.6969926953315735, -0.5674339532852173, -0.8439701199531555, -0.704544723033905, -1.2141047716140747, -1.0149494409561157, -0.8552231788635254, -0.7794196009635925, -0.9058520793914795, -0.8163799047470093, -0.8195197582244873, -0.804495632648468, -1.0496705770492554, -0.8736863136291504, -0.4795515239238739, -0.796196460723877, -0.935496985912323, -0.7453638911247253, -0.652838945388794, -0.7233386635780334, -1.1858494281768799, -0.8995388150215149, -0.8049973249435425, -0.8207333087921143, -0.43977269530296326, -0.8961330056190491, 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"Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "O=C(Nc1ccccc1)c1ccc(F)cc1Cl", "CC(=O)c1ccc(NC(=O)Cc2ccc(F)cn2)cc1", "O=C(Cc1cnc2cn[nH]c2c1)NCc1cccc(Cl)c1", "Cc1nc(NC(=O)[C@@H]2CC[NH2+]C2)n(-c2ccc(Cl)cc2)n1", "O=C(N[C@H]1CCN(c2ccccn2)C1=O)c1ccc(Cl)nc1", "O=C(Nc1nc2ccccc2s1)N1CCC(c2nncs2)CC1", "O=C(N[C@@H]1CCC[C@H]1c1cccc(F)c1)c1ccc(Cl)s1", "C[C@@H]1CN(C(=O)c2nc3ccccc3[nH]2)C[C@H](C)O1", "O=C(NCCc1ccc2c(c1)CCO2)c1ccc(Cl)nc1", "Cc1csc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)n1", "O=C(c1csc(Oc2ccc3n[nH]nc3c2)n1)N1CCCCC1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "Cn1nc(-c2ccc(F)cc2)c(-c2nnc(-c3cccc(F)c3)s2)n1", "CCc1nnc(SCc2nn(C)c(=O)c3ccccc23)s1", "c1cc(-c2nnc(N3CCSCC3)s2)ccc1C[NH+]1CCOCC1", "CC(C)c1nnc(Sc2nnc(-c3ccc(F)cc3F)s2)s1", "CCCCc1ncc(C(=O)Nc2ccc(F)c3cccnc23)s1", "[c-]1cc(Sc2nnc(-c3ccccc3)s2)ccc1-c1ccccc1", "c1ccc(-c2ccc(Sc3nc(-c4ccccc4)ns3)cc2)cc1", "Cc1cnc(N2CCN(C(=O)Nc3nnc(C)s3)CC2)s1", "O=C(Nc1nc(-c2ccccc2)ns1)c1cnc2nonc2c1", "O=C(c1ncc(C2CCCCC2)s1)N1CCC[C@H]1c1nn[n-]n1", "Cc1csc(C[NH+]2CCN(Cc3ccc(F)cc3F)CC2)n1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(F)cc3)s2)CC1", "Cc1nsc(NC(=O)c2csc(-c3cccc(Cl)c3)n2)n1", "COc1ccc(Nc2nnc(-c3ccc(Cl)c(Cl)c3)s2)cc1", "c1ccc(-c2nnc(N3CC[NH+](Cc4cccnc4)CC3)s2)cc1"], "t_gen": 40.599, "t_surrogate": 0.0, "t_oracle": 40.599, "t_ddpp": 4.148, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2225, "cumulative_ddpp_steps": 4450, "wall_sec": 3571.393, "elapsed_sec": 44.747}
{"epoch": 89, "f_star": 0.004299319814890623, "n_oracle_calls": 11160, "epoch_fa_scores": [-1.0243288278579712, -0.7312991619110107, -2.0190865993499756, -1.7763017416000366, -1.2251992225646973, -0.9685822129249573, -0.8060670495033264, -0.7778019905090332, -0.5609365701675415, -0.6753979325294495, -1.8440101146697998, -0.7344139814376831, -0.7460051774978638, -0.7382127642631531, -0.7496285438537598, -0.657463014125824, -1.7962905168533325, -1.0942589044570923, -0.6190630793571472, -0.7873216271400452, -0.8549038171768188, -0.6112013459205627, -0.6805436611175537, -0.9268621802330017, -0.3949475586414337, -1.531949758529663, -1.2662612199783325, -0.8612366318702698, -1.4156070947647095, -1.1113786697387695, -0.7777448296546936, -1.0059428215026855, -0.5673805475234985, -0.8583498597145081, -1.0651874542236328, -0.7845243811607361, -0.6912194490432739, -0.8493484258651733, -0.057249169796705246, -1.0733957290649414, -0.5664739608764648, -0.6592665314674377, -0.623945951461792, 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"t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2250, "cumulative_ddpp_steps": 4500, "wall_sec": 3610.703, "elapsed_sec": 39.31}
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{"epoch": 99, "f_star": 0.004299319814890623, "n_oracle_calls": 12400, "epoch_fa_scores": [-1.2664244174957275, -1.1332035064697266, -0.8781565427780151, -0.7322084307670593, -0.9027274250984192, -1.1058884859085083, -0.5985480546951294, -1.5801022052764893, -0.9519152045249939, -0.8365823030471802, -0.9042524695396423, -1.146241545677185, -0.7631151676177979, -1.4524556398391724, -1.354748249053955, -1.4103786945343018, -1.1349918842315674, -0.9417582154273987, -1.0268034934997559, -1.286299705505371, -1.518023133277893, -0.4004083573818207, -0.5128589272499084, -0.9482158422470093, -0.9150769710540771, -0.6173121929168701, -0.883924126625061, -1.0644813776016235, -1.3002748489379883, -0.8937253952026367, -1.502867341041565, -1.140775203704834, -1.5593247413635254, -1.557506799697876, -1.5422767400741577, -1.5855454206466675, -0.8885586857795715, -0.7421398162841797, -0.9687333106994629, -0.4581553041934967, -0.793319582939148, -1.0084527730941772, -1.0630412101745605, 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{"epoch": 101, "f_star": 0.004299319814890623, "n_oracle_calls": 12648, "epoch_fa_scores": [-1.0785552263259888, -1.8106045722961426, -0.7099159359931946, -0.8477560877799988, -1.0987458229064941, -0.8294374942779541, -0.5581462383270264, -0.9966471195220947, -1.3593816757202148, -0.8788414597511292, -0.6335240602493286, -1.5158575773239136, -0.7687518000602722, -0.6532971262931824, -0.6466432809829712, -0.4882454574108124, -0.7986459136009216, -0.823432981967926, -0.6115090250968933, -0.9419165849685669, -0.6658199429512024, -1.0991382598876953, -0.9437156319618225, -0.959303081035614, -0.642927348613739, -0.3418494164943695, -1.1855045557022095, -0.870646059513092, -1.1390111446380615, -0.8433474898338318, -0.5466121435165405, -1.1384379863739014, -1.359671950340271, -0.9449069499969482, -0.39825618267059326, -0.5761938691139221, -0.4835168421268463, -0.8928729295730591, -0.7729032039642334, -0.9441392421722412, -0.7285943627357483, -0.4703024625778198, -1.1993954181671143, 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{"epoch": 105, "f_star": 0.004299319814890623, "n_oracle_calls": 13144, "epoch_fa_scores": [-0.5523805022239685, -1.1261584758758545, -0.712262749671936, -1.191208004951477, -0.5458572506904602, -0.9999430179595947, -0.7134974002838135, -1.047109603881836, -1.32984459400177, -1.2320442199707031, -0.7495506405830383, -0.6651178598403931, -0.6132890582084656, -1.3226544857025146, -0.8061472177505493, -0.9305399656295776, -0.8531638979911804, -0.6416502594947815, -0.7408570647239685, -1.2414709329605103, -0.6618927717208862, -0.5412182211875916, -0.7175059914588928, -1.108363151550293, -0.9442238211631775, -0.9557638168334961, -1.0071532726287842, -0.5481524467468262, -1.3512698411941528, -0.508328914642334, -0.8580770492553711, -1.0510591268539429, -0.3269500732421875, -0.8773524165153503, -0.6266809105873108, -1.0191255807876587, -1.9543817043304443, -0.3447839915752411, -0.6939992308616638, -1.0764070749282837, -1.1507949829101562, -5.0, -0.4953001141548157, -0.2875136733055115, 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"O=C(N[C@H]1C[C@H]1c1ccc(F)cc1)c1ccc(F)cc1F"], "t_gen": 35.112, "t_surrogate": 0.0, "t_oracle": 35.112, "t_ddpp": 4.265, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2650, "cumulative_ddpp_steps": 5300, "wall_sec": 4299.574, "elapsed_sec": 39.377}
{"epoch": 106, "f_star": 0.004299319814890623, "n_oracle_calls": 13268, "epoch_fa_scores": [-0.7486971020698547, -0.9907196760177612, -0.5088423490524292, -1.1601234674453735, -0.8892669081687927, -1.1776461601257324, -0.6931877136230469, -1.3681634664535522, -1.4427064657211304, -1.124621033668518, -0.8209157586097717, -0.24804794788360596, -0.2969203591346741, -0.36294904351234436, -1.3622896671295166, -1.0996428728103638, -0.7944759130477905, -0.9593832492828369, -0.7250581383705139, -1.397667407989502, -0.6811860799789429, -0.4122854173183441, -0.7747857570648193, -0.8849507570266724, -0.6851751804351807, -0.8370621800422668, -0.5020632147789001, -1.143437147140503, -0.8347539305686951, -0.6065647602081299, -0.7399356961250305, -0.6863808631896973, -1.1674392223358154, -1.5574718713760376, -0.7458374500274658, -0.8198578357696533, -0.7355208396911621, -0.5382815599441528, -0.4598555862903595, -0.7986714839935303, -0.5992736220359802, -0.8020505905151367, -0.8373527526855469, 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"cumulative_diffusion_passes": 2800, "cumulative_ddpp_steps": 5600, "wall_sec": 4548.823, "elapsed_sec": 42.224}
{"epoch": 112, "f_star": 0.45256972312927246, "n_oracle_calls": 14012, "epoch_fa_scores": [-0.7014949321746826, -0.6688781976699829, -0.9286206364631653, -0.9378252625465393, -0.09217342734336853, -1.082759141921997, -0.5715607404708862, -0.6162185668945312, -0.5873135924339294, -0.5880945324897766, -0.8216687440872192, -0.9914346933364868, -0.7359657883644104, -0.8640267252922058, -0.9452438950538635, -1.4842877388000488, -0.8954717516899109, -0.9767345786094666, -0.5573800802230835, -0.4897233545780182, -0.6213372349739075, -0.5418429970741272, -0.795548677444458, -0.7202228307723999, -0.5393825173377991, -0.8845552206039429, -0.5371468663215637, -0.6464001536369324, -1.1482609510421753, -1.0185835361480713, -0.7922794222831726, -1.526735782623291, -0.8533728718757629, -0.8222256302833557, -1.029671549797058, -0.8527766466140747, -1.0984917879104614, -0.733426034450531, -0.7435773611068726, -0.7749712467193604, -0.7648254632949829, -0.7954964637756348, -0.7682681083679199, 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{"epoch": 113, "f_star": 0.45256972312927246, "n_oracle_calls": 14136, "epoch_fa_scores": [-1.0176836252212524, -0.40435367822647095, -1.5509718656539917, -0.8524776101112366, -0.693376898765564, -0.7308658957481384, -1.0876615047454834, -0.8117468357086182, -1.4066957235336304, -1.4459398984909058, -0.5036252737045288, -0.6196189522743225, -0.9341655373573303, -0.6320135593414307, -1.1657413244247437, -0.6359970569610596, -1.134513258934021, -0.7785829305648804, -0.7369083166122437, -0.8968437910079956, -1.033752202987671, -1.3498119115829468, -0.6600744724273682, -1.334082841873169, -0.6467990875244141, -0.6496018171310425, -0.571960985660553, -0.4234161674976349, -1.032279372215271, -1.561632513999939, -1.1645385026931763, -0.7798685431480408, -0.5668163299560547, -0.7230880856513977, -0.29508498311042786, -0.5422800779342651, -0.49618813395500183, -0.8307385444641113, -0.7430475354194641, -0.6915270090103149, -0.8673955202102661, -0.5536686182022095, -0.6492884159088135, 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{"epoch": 118, "f_star": 0.45256972312927246, "n_oracle_calls": 14756, "epoch_fa_scores": [-0.9171116352081299, -1.9151664972305298, -0.5291464924812317, -0.6316357851028442, -1.0000412464141846, -1.054947853088379, -0.7366889715194702, -0.9283533692359924, -0.924695611000061, -0.965377151966095, -0.7502044439315796, -0.7946898341178894, -0.5653407573699951, -1.4292749166488647, -0.666659414768219, -0.8542255163192749, -0.8939288854598999, -1.0297534465789795, -0.9386544227600098, -0.7375025749206543, -1.054295301437378, -0.8973754644393921, -0.7144542932510376, -0.9993056058883667, -0.8681137561798096, -1.0250626802444458, -0.601873517036438, -0.5133579969406128, -0.6520671844482422, -0.8096297979354858, -1.1324164867401123, -0.7681075930595398, -1.1808441877365112, -0.9344359040260315, -0.903825581073761, -0.6179509162902832, -1.1392797231674194, -0.5932860970497131, -0.7265124320983887, -0.4554603695869446, -0.6083865761756897, -0.9507741332054138, -0.9297049641609192, 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{"epoch": 119, "f_star": 0.45256972312927246, "n_oracle_calls": 14880, "epoch_fa_scores": [-0.934786856174469, -0.5323739647865295, -0.9566006660461426, -0.5581423044204712, -0.7996448874473572, -0.903870701789856, -0.6338949203491211, -0.5696998834609985, -1.2746896743774414, -1.0017966032028198, -1.3976898193359375, -1.0154080390930176, -1.3705662488937378, -0.8926643133163452, -0.8080816268920898, -1.0284985303878784, -1.0655977725982666, -0.6573883891105652, -0.791506290435791, -0.6911181807518005, -1.5024930238723755, -0.6864812970161438, -0.768499493598938, -1.1262829303741455, -0.745366632938385, -1.010094165802002, -1.5366326570510864, -1.2735401391983032, -0.6781662702560425, -1.0192937850952148, -0.6141836047172546, -0.4222864508628845, -0.7129314541816711, -0.8724053502082825, -0.9881420731544495, -0.9098935723304749, -0.6747705936431885, -0.9016433358192444, -0.7632774710655212, -1.0370686054229736, -1.702621579170227, -0.8461934924125671, -1.245435118675232, 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{"epoch": 123, "f_star": 0.45256972312927246, "n_oracle_calls": 15376, "epoch_fa_scores": [-2.216958999633789, -1.840774655342102, -0.930375337600708, -0.927282989025116, -0.6054349541664124, -0.6612396240234375, -0.6826363205909729, -0.5968815088272095, -1.4486253261566162, -0.742498517036438, -0.5971048474311829, -1.0920623540878296, -0.6668373346328735, -0.8399516940116882, -0.9845496416091919, -0.9514369964599609, -0.6403756737709045, -0.7906027436256409, -0.7783428430557251, -0.5893021821975708, -0.7963038086891174, -0.7809539437294006, -0.955498993396759, -0.6895028352737427, -0.6928989887237549, -1.1468605995178223, -0.3836643099784851, -0.7468363046646118, -1.5294705629348755, -1.1150354146957397, -0.991704523563385, -0.7241090536117554, -0.5581455826759338, -0.7454570531845093, -0.8613271117210388, -1.013400673866272, -0.651860237121582, -0.6498061418533325, -1.1001416444778442, -0.46138912439346313, -1.2528849840164185, -1.1386483907699585, -0.6599438190460205, 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"t_gen": 35.487, "t_surrogate": 0.0, "t_oracle": 35.487, "t_ddpp": 4.666, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3200, "cumulative_ddpp_steps": 6400, "wall_sec": 5198.509, "elapsed_sec": 40.153}
{"epoch": 128, "f_star": 0.45256972312927246, "n_oracle_calls": 15996, "epoch_fa_scores": [-2.1106581687927246, -1.0236365795135498, -2.018146276473999, -0.960066020488739, -1.6705926656723022, -0.986366868019104, -0.8489413261413574, -0.9200983643531799, -0.5319440960884094, -0.923041582107544, -0.9298625588417053, -1.954196810722351, -0.8628884553909302, -0.8742526769638062, -1.1019128561019897, -0.20892083644866943, -0.9414030313491821, -0.6301582455635071, -0.9566512107849121, -1.0700786113739014, -0.6954557299613953, -1.149064540863037, -0.6571429967880249, -0.7672563195228577, -1.1557615995407104, -1.164643406867981, -1.1211849451065063, -0.5393760800361633, -1.1067039966583252, -0.9742321968078613, -0.9152530431747437, -1.0216844081878662, -1.014597773551941, -1.0926897525787354, -1.8081917762756348, -0.6437336206436157, -0.9428021311759949, -0.78914874792099, -0.7478170990943909, -0.8855568170547485, -0.9404798746109009, -1.0736088752746582, -0.5974956154823303, 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38.938}
{"epoch": 133, "f_star": 0.45256972312927246, "n_oracle_calls": 16616, "epoch_fa_scores": [-0.8258683085441589, -2.0710129737854004, -0.872115433216095, -1.549727201461792, -1.6481554508209229, -2.0222718715667725, -1.640672206878662, -1.1085115671157837, -0.5454409718513489, -0.8228097558021545, -1.0725337266921997, -0.9980900883674622, -0.5864605903625488, -0.9064013957977295, -0.6505616903305054, -0.5663367509841919, -0.9126037359237671, -0.9579718112945557, -0.929465651512146, -0.8794538974761963, -0.9972445368766785, -0.8630774021148682, -2.071013927459717, -1.8247597217559814, -0.7338107228279114, -0.7983564138412476, -0.7549424767494202, -0.7638614177703857, -1.5062310695648193, -1.248537540435791, -1.272573471069336, -0.686071515083313, -0.6504342555999756, -0.6126375198364258, -1.7103850841522217, -1.423299789428711, -1.0336726903915405, -0.8301270604133606, -0.7910052537918091, -1.1085128784179688, -0.564854085445404, -0.38094937801361084, -0.6137720346450806, 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"Clc1ccc(N(Cc2cccc(Cl)c2)c2[c][c]ccc2)cc1", "CN(C)N([O])C(=O)c1ccc(OCc2ccccc2)cc1", "O=C(NCc1ccc(F)cc1F)c1cc(F)cc(F)c1F", "O=C(Cc1ncccc1Cl)NC1CCN(c2ncccn2)CC1", "Cc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)c(C)n1", "CC(C)(CCc1[c]cccc1)C(=O)N[CH-]c1ccccc1", "C[C@@H]1CN(Cc2ccncc2)CCN1Cc1nc2ccccc2s1", "O=C(Nc1cccc(Cl)n1)N1CCN(c2ccccc2Cl)CC1", "O=C(Nc1ccc(Cl)cc1F)c1nccnc1-c1ccccn1", "COc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1", "C[C@@H]1CCCN(C(=O)Nc2ccc(-c3ccccc3F)nn2)C1", "O=C(CN1CCOc2ccccc21)N1CCN(c2ccc(F)cc2)CC1", "CN1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)cc2)c2ccccc21", "Cc1nc(N2CCN(C(=O)Cc3ccccc3)CC2)c2ccccc2n1", "O=C(CCc1nsc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1", "COc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1", "Cn1nc(C(=O)NCc2ccc(F)cc2)c2ccccc21", "Cn1nnnc1-c1ccc(NC(=O)N2CC[S+]([O-])CC2)cc1", "Cc1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)nn1", "O=C(Cc1ccccc1Cl)N1CCN(c2nc3cc(Cl)ccc3s2)CC1", "C[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)Cc1nc2ccccc2s1", "COc1ccc(CC(=O)N2CCN(c3ccccc3)CC2)cn1", "Cc1cc(N2CCN(C(=O)Cc3cccc(Cl)c3)CC2)nc(C)n1", 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5675.043, "elapsed_sec": 39.676}
{"epoch": 140, "f_star": 0.45256972312927246, "n_oracle_calls": 17484, "epoch_fa_scores": [-0.8620085716247559, -0.9311478734016418, -0.994926929473877, -1.0826857089996338, -0.43697822093963623, -2.5206708908081055, -1.9403951168060303, -0.7764074802398682, -2.5206708908081055, -2.093578577041626, -2.5206708908081055, -0.7529240846633911, -0.6301980018615723, -1.1208996772766113, -1.6410191059112549, -0.5756210088729858, -1.1879305839538574, -1.842577338218689, -1.2194664478302002, -0.8632066249847412, -0.7404258251190186, -0.9567992687225342, -1.0188112258911133, -1.7000453472137451, -0.9866662621498108, -0.5181922912597656, -1.1618030071258545, -1.5367004871368408, -0.6126644611358643, -0.5850130319595337, -0.5677928328514099, -1.676191806793213, -1.1248462200164795, -1.0453475713729858, -0.7620518207550049, -1.2273942232131958, -0.9240859150886536, -0.9576724767684937, -0.6742693781852722, -0.7570347189903259, -0.702892005443573, -1.999949336051941, -1.1486175060272217, 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{"epoch": 141, "f_star": 0.45256972312927246, "n_oracle_calls": 17608, "epoch_fa_scores": [-0.8721374273300171, -0.6426541209220886, -2.5206708908081055, -2.5206708908081055, -1.4587815999984741, -0.5916006565093994, -0.3565102815628052, -0.9524529576301575, -0.2989709973335266, -1.9035958051681519, -0.7414791584014893, -0.6037790179252625, -1.2013599872589111, -2.2036166191101074, -1.9162514209747314, -0.7476173043251038, -0.6337247490882874, -0.20289787650108337, -0.6379994750022888, -0.996970534324646, -1.6171120405197144, -0.7991238236427307, -1.0569977760314941, -1.0772334337234497, -0.22572898864746094, -1.44425630569458, -0.19258905947208405, -1.8292591571807861, -1.5423558950424194, -1.7647860050201416, -1.1963138580322266, -0.40226274728775024, -0.5826154947280884, -0.36413416266441345, -0.20979011058807373, -0.25545641779899597, -0.4586498737335205, -0.7299608588218689, -0.5964767336845398, -1.784447431564331, -0.9485339522361755, -0.6741158962249756, -0.09005527198314667, 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{"epoch": 144, "f_star": 0.7323125004768372, "n_oracle_calls": 17980, "epoch_fa_scores": [-0.6039130091667175, -2.126345634460449, -1.6472744941711426, -1.9315024614334106, -1.7303098440170288, -1.7700673341751099, -1.9313691854476929, -1.3871469497680664, -0.9502349495887756, -0.8054956197738647, -1.617424726486206, -1.5696852207183838, -0.8034620881080627, -1.8382221460342407, -0.6022927165031433, -0.7478987574577332, -0.2936464846134186, -0.29031896591186523, -1.59639310836792, -1.1163235902786255, -1.3245511054992676, -0.9222753643989563, -1.4681166410446167, -0.7637746334075928, -1.7176775932312012, -0.8983790278434753, -1.3502733707427979, -0.7385847568511963, -1.707398533821106, -2.216959238052368, -1.972583532333374, -2.216959238052368, -1.59857976436615, -1.5173064470291138, -0.6544599533081055, -0.9427737593650818, -0.8747194409370422, -1.0099495649337769, -0.7503150701522827, -1.9662727117538452, -1.593806505203247, -0.732401430606842, -1.020317554473877, 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{"epoch": 155, "f_star": 0.7323125004768372, "n_oracle_calls": 19344, "epoch_fa_scores": [-1.5192679166793823, -0.8763390183448792, -1.6364420652389526, -1.9263759851455688, -0.41747674345970154, -0.6000960469245911, -0.5717080235481262, -0.49317923188209534, -0.6154232621192932, -0.33488211035728455, -0.8231444358825684, -0.560420572757721, -0.9982092976570129, -0.7925373315811157, -0.4196767807006836, -1.3339221477508545, -2.013390302658081, -0.8323127627372742, -0.417492151260376, -0.6571556925773621, -0.7723867893218994, -0.46428632736206055, -1.2114828824996948, -1.2452363967895508, -0.8047375679016113, -0.8240447640419006, -1.0250506401062012, -0.7588867545127869, -1.6947102546691895, -0.4723968207836151, -0.6686781644821167, -0.5085159540176392, -0.6021929383277893, -0.7633043527603149, -1.391443133354187, -0.6804882884025574, -1.4597843885421753, -0.7856970429420471, -0.9826446771621704, -1.5641677379608154, -0.39508408308029175, -0.34830182790756226, -0.285017192363739, 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{"epoch": 160, "f_star": 0.7323125004768372, "n_oracle_calls": 19964, "epoch_fa_scores": [-0.7171782851219177, -1.101609706878662, -0.5481972694396973, -0.802177369594574, -0.9830570816993713, -1.0615249872207642, -1.507675051689148, -1.6176577806472778, -0.7401577234268188, -0.9586480259895325, -0.9848036766052246, -1.1193866729736328, -0.7781872749328613, -0.9123636484146118, -0.829958975315094, -0.4153401851654053, -0.9438810348510742, -0.8949266672134399, -1.5254970788955688, -0.46748536825180054, -0.043967992067337036, -0.5341625213623047, -0.780413031578064, -0.8394991159439087, -0.7679629325866699, -1.162348985671997, -0.7101916670799255, -0.913191556930542, -0.7698111534118652, -1.1045937538146973, -0.6541635394096375, -0.9796155691146851, -0.8095241785049438, -0.31660574674606323, -1.7104136943817139, -0.4601399302482605, -0.8538644313812256, -0.8699551224708557, -0.6497909426689148, -0.39279431104660034, -0.7353577613830566, -0.8480449318885803, -0.9436013698577881, 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"Cc1nsc(CNC(=O)c2snnc2-c2ccccc2F)n1"], "t_gen": 38.352, "t_surrogate": 0.0, "t_oracle": 38.352, "t_ddpp": 4.094, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4025, "cumulative_ddpp_steps": 8050, "wall_sec": 6525.002, "elapsed_sec": 42.446}
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"O=C(N[C@H]1CCN(c2ccccn2)C1)c1cccc2nsnc12"], "t_gen": 35.145, "t_surrogate": 0.0, "t_oracle": 35.145, "t_ddpp": 4.029, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4125, "cumulative_ddpp_steps": 8250, "wall_sec": 6680.659, "elapsed_sec": 39.174}
{"epoch": 165, "f_star": 0.7323125004768372, "n_oracle_calls": 20584, "epoch_fa_scores": [-1.03958261013031, -0.7059030532836914, -0.7810147404670715, -0.8103590607643127, -0.7711398005485535, -1.0091603994369507, -0.8447176218032837, -0.7802090644836426, -0.8766674399375916, -0.8884358406066895, -0.978319525718689, -0.8555525541305542, -1.3539206981658936, -0.5105755925178528, -0.9298867583274841, -0.9462404847145081, -1.146103858947754, -0.7920430302619934, -0.9277669191360474, -0.7660896182060242, -2.058659791946411, -1.0257365703582764, -0.5537346601486206, -1.175035834312439, -1.182837963104248, -1.272192358970642, -0.6706455945968628, -0.8718824982643127, -0.9878246188163757, -0.6307812333106995, -0.9280085563659668, -1.1712450981140137, -0.9256270527839661, -1.2718156576156616, -1.0580253601074219, -1.6722661256790161, -1.0440531969070435, -0.8121927976608276, -0.5489026308059692, -0.7354205250740051, -0.5229326486587524, -0.6573053002357483, -0.6808905601501465, 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"cumulative_diffusion_passes": 4150, "cumulative_ddpp_steps": 8300, "wall_sec": 6719.9, "elapsed_sec": 39.24}
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"t_ddpp": 4.059, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4250, "cumulative_ddpp_steps": 8500, "wall_sec": 6885.358, "elapsed_sec": 42.362}
{"epoch": 170, "f_star": 0.7323125004768372, "n_oracle_calls": 21204, "epoch_fa_scores": [-0.9639928936958313, -0.7877596616744995, -0.5668494701385498, -0.8955045342445374, -2.126345634460449, -0.7929276823997498, -0.8974490761756897, -1.5903315544128418, -0.70320063829422, -0.9364774823188782, -0.5516846776008606, -0.4908255636692047, -0.5547658205032349, -0.9150840640068054, -0.8344830274581909, -0.975536048412323, -0.8400840759277344, -0.5404141545295715, -1.1864873170852661, -2.054831027984619, -1.08595871925354, -0.5107939839363098, -0.69682377576828, -0.8056239485740662, -1.7593072652816772, -2.098660945892334, -0.9384137988090515, -1.0190978050231934, -0.6434766054153442, -0.3970944583415985, -0.7184757590293884, -0.6713019013404846, -0.9842444658279419, -1.2348624467849731, -0.734490156173706, -1.2488768100738525, -2.140800714492798, -0.5771518349647522, -1.8688691854476929, -1.9403254985809326, -0.7417871356010437, -0.3240312933921814, -1.8278374671936035, 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{"epoch": 171, "f_star": 0.7323125004768372, "n_oracle_calls": 21328, "epoch_fa_scores": [-0.8505576848983765, -1.144000768661499, -1.0654736757278442, -0.5518350005149841, -0.5984961986541748, -1.832153081893921, -0.6097501516342163, -0.4859040081501007, -0.4609190821647644, -0.47873538732528687, -0.7215691804885864, -0.913189709186554, -2.098660707473755, -1.2691874504089355, -0.5727274417877197, -0.44947919249534607, -1.0437852144241333, -1.3380262851715088, -0.6420730352401733, -0.7145518064498901, -1.8097065687179565, -1.8973145484924316, -0.5966647267341614, -0.6541237831115723, -1.5235251188278198, -0.6657782196998596, -1.702684998512268, -1.6938185691833496, -1.7352813482284546, -2.0821754932403564, -0.7354433536529541, -1.0509443283081055, -1.0758976936340332, -1.1585719585418701, -0.43171215057373047, -0.466968834400177, -1.0497150421142578, -0.4853648841381073, -0.9438511729240417, -0.5308937430381775, -0.5176787376403809, -0.7156922221183777, -1.8537964820861816, 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{"epoch": 175, "f_star": 0.7323125004768372, "n_oracle_calls": 21824, "epoch_fa_scores": [-0.6777579188346863, -0.5688712000846863, -0.6566958427429199, -0.3928365409374237, -1.1223596334457397, -0.4833563268184662, -0.6377550363540649, -0.4418902099132538, -2.2373080253601074, -2.5206708908081055, -0.6590242385864258, -1.122031569480896, -0.6717374324798584, -1.1629451513290405, -1.2398039102554321, -0.9138879776000977, -0.35754263401031494, -0.5417907238006592, -0.6209538578987122, -1.4336166381835938, -0.787945032119751, -0.7151463031768799, -0.5005720853805542, -0.8898557424545288, -0.42007848620414734, -0.6686636805534363, -0.884537398815155, -0.3811120092868805, -0.7771977186203003, -0.7407576441764832, -0.8612081408500671, -0.6361727118492126, -1.047566533088684, -0.9119403958320618, -0.48235955834388733, -0.5632461905479431, -0.8610681295394897, -0.41827380657196045, -0.9053438901901245, -0.9321964383125305, 0.10479117929935455, -0.36120834946632385, -0.711719810962677, 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"elapsed_sec": 37.681}
{"epoch": 1, "f_star": -0.3060774803161621, "n_oracle_calls": 248, "epoch_fa_scores": [-1.250249981880188, -1.4524712562561035, -1.4536317586898804, -1.0350126028060913, -1.1453883647918701, -1.282234787940979, -1.5312749147415161, -1.3000279664993286, -0.9172426462173462, -1.0711793899536133, -0.8659334182739258, -1.5457969903945923, -1.2454681396484375, -1.0818661451339722, -1.5085153579711914, -1.3450301885604858, -1.1039705276489258, -1.151698350906372, -0.9025831818580627, -1.1304469108581543, -1.0709267854690552, -1.1928430795669556, -0.8378860950469971, -1.2837698459625244, -1.438428521156311, -0.9508373737335205, -1.1313046216964722, -1.165262222290039, -0.3060774803161621, -1.0766143798828125, -1.3034420013427734, -0.9784064292907715, -1.2366023063659668, -1.0581775903701782, -1.112648367881775, -1.1793674230575562, -0.7489471435546875, -1.7858806848526, -1.614025354385376, -1.1647357940673828, -1.0693343877792358, -1.2436484098434448, -1.1851483583450317, -1.3178447484970093, 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"O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1ccc(F)cc1"], "t_gen": 35.471, "t_surrogate": 0.0, "t_oracle": 35.471, "t_ddpp": 4.649, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 50, "cumulative_ddpp_steps": 100, "wall_sec": 77.802, "elapsed_sec": 40.12}
{"epoch": 2, "f_star": -0.3060774803161621, "n_oracle_calls": 372, "epoch_fa_scores": [-1.1836432218551636, -1.140608549118042, -1.2131133079528809, -1.1439810991287231, -1.0533732175827026, -1.148267149925232, -1.3132073879241943, -1.035642385482788, -1.0668004751205444, -1.1008117198944092, -1.089755654335022, -0.9898377656936646, -1.5579864978790283, -1.2781364917755127, -0.9748089909553528, -1.1027864217758179, -1.2502552270889282, -1.0444080829620361, -1.0370891094207764, -1.2101057767868042, -1.0390071868896484, -0.9383189082145691, -0.9404845237731934, -0.9706993699073792, -1.1038352251052856, -0.8207660913467407, -1.080525279045105, -1.879225730895996, -1.1165142059326172, -1.772054672241211, -0.48044753074645996, -1.360016107559204, -0.9814109206199646, -1.0713474750518799, -1.0578083992004395, -0.9750704169273376, -1.2538195848464966, -0.9768656492233276, -1.7470539808273315, -1.19094979763031, -1.3224140405654907, -1.3152337074279785, -1.4560052156448364, 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"O=C(CCN=C(O)Nc1ccccc1)NCc1ccccc1"], "t_gen": 35.09, "t_surrogate": 0.0, "t_oracle": 35.09, "t_ddpp": 4.963, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 75, "cumulative_ddpp_steps": 150, "wall_sec": 117.856, "elapsed_sec": 40.054}
{"epoch": 3, "f_star": -0.3060774803161621, "n_oracle_calls": 496, "epoch_fa_scores": [-1.5065231323242188, -1.2588852643966675, -1.4991211891174316, -1.0454832315444946, -0.7731843590736389, -1.3847774267196655, -1.5551866292953491, -0.7827799320220947, -1.2636860609054565, -1.4641755819320679, -1.3472678661346436, -1.099482536315918, -0.9280108213424683, -0.8668419718742371, -1.2857234477996826, -1.3557499647140503, -1.0074573755264282, -1.1041557788848877, -1.0965535640716553, -1.5987588167190552, -1.7576619386672974, -1.6908133029937744, -1.3249702453613281, -1.125659704208374, -1.2219735383987427, -1.2321243286132812, -1.1543537378311157, -1.0520923137664795, -1.0171810388565063, -1.5938725471496582, -1.6027429103851318, -1.2333810329437256, -0.9060459136962891, -1.245955228805542, -1.258449912071228, -1.0616860389709473, -1.0692919492721558, -1.328208327293396, -1.1329933404922485, -1.1863656044006348, -1.2083436250686646, -1.372685194015503, -1.0701427459716797, 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"O=C(NC1CC[NH+](C2CCCCC2)CC1)c1ccc(Cl)cc1F", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cn1", "Cc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)nn1C", "Cc1ccc(C(=O)NC[C@@H]2C[C@H]2C2CCOCC2)cc1Cl", "Cc1cc(C)nc(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1", "Cc1ccc(NC(=O)N2CCC[C@@H](S(C)(=O)=O)CC2)cc1F"], "t_gen": 34.743, "t_surrogate": 0.0, "t_oracle": 34.743, "t_ddpp": 4.475, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 200, "cumulative_ddpp_steps": 400, "wall_sec": 319.628, "elapsed_sec": 39.219}
{"epoch": 8, "f_star": -0.1931394338607788, "n_oracle_calls": 1116, "epoch_fa_scores": [-1.4373424053192139, -1.1223756074905396, -1.2234904766082764, -0.8872709274291992, -1.0481503009796143, -0.7213316559791565, -1.1865220069885254, -0.5266059041023254, -1.0918233394622803, -0.8925086855888367, -1.0768985748291016, -1.0920315980911255, -1.1587423086166382, -1.2204248905181885, -1.1425862312316895, -1.1076726913452148, -1.0677244663238525, -1.199193000793457, -1.4050620794296265, -0.7052223682403564, -0.6959584355354309, -1.3080538511276245, -0.8234372138977051, -1.1917328834533691, -1.003938913345337, -0.9365683197975159, -0.5038278698921204, -0.9125205278396606, -1.0314357280731201, -0.8708407878875732, -0.8336459398269653, -0.9327138066291809, -1.0110080242156982, -1.3251608610153198, -0.9581155180931091, -0.9015421867370605, -1.9657882452011108, -1.1439708471298218, -1.5354944467544556, -1.31894850730896, -1.1384165287017822, -1.0857288837432861, -1.1152184009552002, 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{"epoch": 9, "f_star": -0.1931394338607788, "n_oracle_calls": 1240, "epoch_fa_scores": [-1.5520343780517578, -1.1651115417480469, -1.1733094453811646, -1.4305764436721802, -0.8494715094566345, -1.2635221481323242, -0.9505453705787659, -1.1382906436920166, -1.156549096107483, -0.9853668212890625, -1.2124086618423462, -0.8985401391983032, -1.2229942083358765, -1.3068745136260986, -0.8948736786842346, -1.2314893007278442, -1.6245087385177612, -1.4553296566009521, -0.7731831669807434, -0.9769075512886047, -0.8863489031791687, -0.6991390585899353, -0.8371996879577637, -1.4305449724197388, -1.2396653890609741, -0.8637739419937134, -0.9906868934631348, -0.9780011177062988, -1.1419605016708374, -1.554957628250122, -1.0741617679595947, -0.719062328338623, -0.944313645362854, -1.0500428676605225, -1.4151175022125244, -0.965192437171936, -0.9205957055091858, -0.9021110534667969, -0.8880845904350281, -1.305762529373169, -1.0395429134368896, -0.9678316712379456, -1.086877703666687, 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{"epoch": 12, "f_star": -0.16586185991764069, "n_oracle_calls": 1612, "epoch_fa_scores": [-1.0290006399154663, -0.9805021286010742, -0.8708031177520752, -1.0923666954040527, -0.16586185991764069, -1.580701470375061, -0.7906288504600525, -0.9874285459518433, -0.9180782437324524, -0.591133177280426, -1.3549922704696655, -0.8111663460731506, -1.027470588684082, -0.5364519953727722, -0.9805482625961304, -1.4948675632476807, -1.381760597229004, -1.3591499328613281, -1.4899916648864746, -1.169517159461975, -1.2120956182479858, -1.12109375, -0.8749805688858032, -0.3599899709224701, -1.1673084497451782, -0.8657002449035645, -1.389551043510437, -0.757757842540741, -0.487650990486145, -0.8994565010070801, -1.1744980812072754, -1.1450380086898804, -0.7992281913757324, -1.3808053731918335, -1.1393941640853882, -1.1641978025436401, -0.8068138360977173, -1.078475832939148, -0.9472652077674866, -0.6002519130706787, -1.11164128780365, -1.121033787727356, -1.29387366771698, -1.0192252397537231, 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{"epoch": 13, "f_star": -0.16586185991764069, "n_oracle_calls": 1736, "epoch_fa_scores": [-0.7525784373283386, -0.6228948831558228, -1.217583417892456, -1.0226504802703857, -0.8426972031593323, -0.2807990610599518, -0.9249140620231628, -1.1392109394073486, -1.212884545326233, -1.0002706050872803, -0.7843188643455505, -0.9247965216636658, -1.2969868183135986, -0.8832482695579529, -1.0598198175430298, -0.8627155423164368, -0.7794250845909119, -1.0955655574798584, -0.9953601956367493, -1.12461256980896, -0.9938822388648987, -0.942824125289917, -0.378036767244339, -0.9272869825363159, -1.020384669303894, -0.45846423506736755, -0.9091736078262329, -0.8124363422393799, -1.5375436544418335, -1.2328989505767822, -0.6763997077941895, -0.6642741560935974, -0.9920104742050171, -0.9172528982162476, -1.0190621614456177, -0.8673312664031982, -0.7033541202545166, -1.0205233097076416, -0.4115395247936249, -1.0870362520217896, -0.9794579744338989, -0.9688371419906616, -0.8091824054718018, 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{"epoch": 14, "f_star": 0.09024568647146225, "n_oracle_calls": 1860, "epoch_fa_scores": [-1.3910211324691772, -0.6487047672271729, 0.09024568647146225, -0.466910719871521, -0.7835190296173096, -0.7190480828285217, -1.2755380868911743, -1.114975094795227, -0.7256091237068176, -0.9599193334579468, -0.7978661060333252, -0.7404147982597351, -1.01875638961792, -1.057190179824829, -0.7982883453369141, -0.4997926354408264, -1.0423184633255005, -1.031373143196106, -0.6640254855155945, -1.1569793224334717, -0.8805306553840637, -0.9798679947853088, -0.7111795544624329, -0.3475860357284546, -1.2068618535995483, -1.0708777904510498, -0.7164561152458191, -0.7542221546173096, -1.0433086156845093, -0.5861481428146362, -0.2370585799217224, -0.6094144582748413, -0.8308969736099243, -0.45121628046035767, -0.9635570049285889, -0.982431948184967, -0.6411271691322327, -1.3072255849838257, -1.1187877655029297, -0.5320813059806824, -0.7287132143974304, -0.6743906736373901, -1.0586966276168823, 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{"epoch": 16, "f_star": 0.09024568647146225, "n_oracle_calls": 2108, "epoch_fa_scores": [-0.8115238547325134, -0.940243661403656, -0.8536710739135742, -1.3271628618240356, -0.8484939932823181, -1.3219242095947266, -1.053946614265442, -1.1076102256774902, -0.8407405614852905, -0.9835776686668396, -0.8245511054992676, -1.2255654335021973, -1.0677998065948486, -1.3327034711837769, -0.668554425239563, -1.0268595218658447, -0.7550257444381714, -1.328192949295044, -0.736173152923584, -1.0701146125793457, -1.078474998474121, -1.3146820068359375, -1.012489914894104, -0.6338334083557129, -0.7697261571884155, -0.9018250107765198, -1.5428777933120728, -1.0810165405273438, -0.9702663421630859, -0.9635525941848755, -0.8097029328346252, -0.7960085868835449, -0.9098937511444092, -0.8361248970031738, -1.2421393394470215, -1.1478300094604492, -1.2368143796920776, -1.232446312904358, -1.2728410959243774, -1.494661808013916, -0.944353461265564, -0.6601978540420532, -0.6612556576728821, 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"O=C(c1ccc(Cl)nc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "O=C(Nc1nccs1)C(=O)N1CCC[C@@H](c2ccccc2)C1"], "t_gen": 34.683, "t_surrogate": 0.0, "t_oracle": 34.683, "t_ddpp": 4.248, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 475, "cumulative_ddpp_steps": 950, "wall_sec": 758.08, "elapsed_sec": 38.932}
{"epoch": 19, "f_star": 0.09024568647146225, "n_oracle_calls": 2480, "epoch_fa_scores": [-0.8347254991531372, -0.919184148311615, -0.8424018025398254, -1.4042656421661377, -0.7463412880897522, -0.8774020075798035, -0.5658084154129028, -1.2586500644683838, -1.103044033050537, -1.5273113250732422, -0.8061769604682922, -0.9194352030754089, -1.056145191192627, -1.2735739946365356, -0.6547389626502991, -1.083059549331665, -1.299332618713379, -1.001686930656433, -0.982149064540863, -1.1904618740081787, -0.6823473572731018, -0.9847071170806885, -1.039995551109314, -1.1558995246887207, -0.6300668120384216, -1.1196672916412354, -0.5014722943305969, -1.2770408391952515, -1.2490266561508179, -0.8863450288772583, -1.0196073055267334, -1.0966660976409912, -1.0969315767288208, -0.5314660668373108, -0.5943225026130676, -1.4192111492156982, -1.208835482597351, -1.1402374505996704, -0.8455706238746643, -1.2547850608825684, -1.006959319114685, -0.8485961556434631, -1.0069507360458374, 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{"epoch": 20, "f_star": 0.09024568647146225, "n_oracle_calls": 2604, "epoch_fa_scores": [-1.0055030584335327, -0.4064667522907257, -1.0593491792678833, -0.8826555013656616, -1.3451484441757202, -0.5488300919532776, -1.086543321609497, -0.7307412624359131, -0.8195360898971558, -1.005216121673584, -0.7587630152702332, -0.6894954442977905, -0.9303647875785828, -1.3295124769210815, -0.9878232479095459, -1.3537827730178833, -0.7942381501197815, -1.8127281665802002, -1.1261019706726074, -0.6951610445976257, -1.0707894563674927, -0.932317852973938, -1.1245347261428833, -0.5687745809555054, -1.6005771160125732, -0.1978636085987091, -0.8401317596435547, -1.616205096244812, -0.6870884299278259, -0.9579195380210876, -0.7160971760749817, -1.1150351762771606, -1.3255666494369507, -0.7288888692855835, -0.5821196436882019, -0.909744918346405, -0.8088499307632446, -1.0661609172821045, -0.6577616333961487, -0.8298418521881104, -0.9194132685661316, -0.827059268951416, -0.9451251029968262, 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{"epoch": 21, "f_star": 0.09024568647146225, "n_oracle_calls": 2728, "epoch_fa_scores": [-1.1900742053985596, -0.43241259455680847, -1.6317658424377441, -0.974254846572876, -1.0115430355072021, -0.9200191497802734, -1.193346619606018, -0.7172829508781433, -0.7611018419265747, -1.1789640188217163, -0.9928945899009705, -5.0, -0.6611975431442261, -1.0232020616531372, -1.4592475891113281, -0.9987264275550842, -0.7623096704483032, -0.6537429094314575, -0.8303074240684509, -0.9364933967590332, -0.8028984069824219, -0.5653420686721802, -0.8196993470191956, -0.7764531373977661, -1.1243337392807007, -0.8729404211044312, -0.9504299759864807, -0.8505825400352478, -0.8476952910423279, -0.9253391623497009, -1.055033802986145, -0.9488596320152283, -0.776767909526825, -1.0441168546676636, -0.824968695640564, -1.7204759120941162, -0.9196993708610535, -0.9079163074493408, -0.6368131637573242, -0.5542669296264648, -0.9676376581192017, -0.6563122272491455, -0.5928794145584106, -0.40372517704963684, 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"cumulative_ddpp_steps": 1200, "wall_sec": 973.48, "elapsed_sec": 47.602}
{"epoch": 24, "f_star": 0.09024568647146225, "n_oracle_calls": 3100, "epoch_fa_scores": [-1.0544480085372925, -0.8107346296310425, -1.086834192276001, -1.104264259338379, -1.0046415328979492, -0.5825347900390625, -0.6757391691207886, -0.5456418395042419, -0.9295167922973633, -0.7722662091255188, -1.0935341119766235, -0.6017049551010132, -0.561735987663269, -0.7962231636047363, -1.0186543464660645, -0.9080328941345215, -0.8540244698524475, -0.34407854080200195, -0.7961245179176331, -1.1915467977523804, -0.717262327671051, -0.6185579895973206, -0.662100613117218, -1.1211061477661133, -1.5228769779205322, -0.8637737035751343, -1.1619071960449219, -0.5052025318145752, -0.8592809438705444, -0.9109809398651123, -0.905684232711792, -1.7559502124786377, -1.1590919494628906, -0.6032118201255798, -0.7164133191108704, -0.8111690878868103, -1.3784135580062866, -0.8158026933670044, -0.8988973498344421, -0.7237926721572876, -1.4265453815460205, -0.4843175411224365, -0.4753264784812927, 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{"epoch": 26, "f_star": 0.09024568647146225, "n_oracle_calls": 3348, "epoch_fa_scores": [-0.6991446018218994, -1.4094361066818237, -1.160143256187439, -1.4891616106033325, -1.1013305187225342, -1.036015272140503, -1.132046103477478, -1.1358343362808228, -1.3823593854904175, -1.026197075843811, -0.5828267335891724, -0.5514001846313477, -1.3432353734970093, -0.7970085740089417, -0.7965938448905945, -0.8649545907974243, -0.9414244890213013, -0.5861652493476868, -0.7880637645721436, -1.1406190395355225, -1.6951903104782104, -0.7189915776252747, -0.40763962268829346, -0.8979478478431702, -1.0842949151992798, -1.0385819673538208, -1.0610406398773193, -0.7906547784805298, -0.7982930541038513, -0.5484668612480164, -1.0688532590866089, -0.7675193548202515, -0.736946702003479, -0.9240495562553406, -0.781295895576477, -0.8106527328491211, -0.7430573105812073, -1.3832342624664307, -1.9098880290985107, -0.06510008126497269, -0.4635184407234192, 0.07518654316663742, -1.340063214302063, 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{"epoch": 27, "f_star": 0.09024568647146225, "n_oracle_calls": 3472, "epoch_fa_scores": [-0.8869495987892151, -0.9424432516098022, -0.6349097490310669, -1.4734386205673218, -1.2706576585769653, -1.0588380098342896, -1.9125924110412598, -0.9446914792060852, -0.9076866507530212, -1.1278585195541382, -1.1012002229690552, -0.727243959903717, -1.1136791706085205, -1.0793908834457397, -0.7572514414787292, -1.651267170906067, -1.2437787055969238, -1.0342456102371216, -0.9551738500595093, -0.22459621727466583, -0.8274840712547302, -0.6399295926094055, -0.9010452628135681, -1.0306847095489502, -0.8752204775810242, -0.8723069429397583, -0.7675356268882751, -1.551647663116455, -0.9147379398345947, -0.8717970252037048, -1.090469241142273, -1.5267235040664673, -1.2324684858322144, -1.0690863132476807, -0.45451614260673523, -0.8971443772315979, -1.0358341932296753, -0.7901794910430908, -0.7139165997505188, -1.122809648513794, -1.0689563751220703, -1.0766679048538208, -1.0876600742340088, 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{"epoch": 28, "f_star": 0.09024568647146225, "n_oracle_calls": 3596, "epoch_fa_scores": [-1.0639384984970093, -1.0871702432632446, -1.6068181991577148, -0.4634694755077362, -0.8732731938362122, -1.0667275190353394, -0.8302972912788391, -1.0756993293762207, -0.7457746267318726, -0.5484848618507385, -0.6996465921401978, -0.8977386951446533, -0.7388800978660583, -1.2996331453323364, -1.0179723501205444, -0.6463942527770996, -0.760498046875, -0.8034024834632874, -0.8046374917030334, -0.7888321876525879, -0.7145537734031677, -0.7012484073638916, -0.7213349342346191, -0.8676504492759705, -0.6053575277328491, -0.5835371613502502, -1.0646594762802124, -1.053619623184204, -0.7812859416007996, -0.6570004224777222, -1.034319519996643, -0.9790630340576172, -0.8857600688934326, -0.44569131731987, -0.5015450716018677, -1.0799663066864014, -1.1310158967971802, -1.2545756101608276, -0.7900817394256592, -1.4918333292007446, -0.9752438068389893, -1.1450214385986328, -1.4685765504837036, 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{"epoch": 33, "f_star": 0.09024568647146225, "n_oracle_calls": 4216, "epoch_fa_scores": [-0.8186655640602112, -0.7431386709213257, -0.771439254283905, -1.0007234811782837, -0.9952800273895264, -1.2873278856277466, -0.9348195195198059, -0.7410205006599426, -0.8015322685241699, -0.8247002363204956, -0.9191597700119019, -1.1847175359725952, -0.7488721013069153, -0.7527236938476562, -0.952527642250061, -0.8743031024932861, -1.5131653547286987, -1.5693429708480835, -0.9223493933677673, -0.8093199133872986, -0.917616069316864, -0.9672465920448303, -0.756910502910614, -0.7129483819007874, -0.7003453969955444, -0.776595413684845, -0.8487123847007751, -0.7781667113304138, -0.7046855688095093, -1.1422476768493652, -0.9142867922782898, -0.5744028687477112, -1.346893072128296, -0.885736882686615, -0.889390766620636, -0.9735024571418762, -0.7589133977890015, -1.0440294742584229, -0.3827792704105377, -1.1279561519622803, -0.7077124714851379, -0.540353536605835, -1.1478912830352783, 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{"epoch": 34, "f_star": 0.09024568647146225, "n_oracle_calls": 4340, "epoch_fa_scores": [-0.6952630877494812, -1.62273108959198, -1.8774230480194092, -0.7374991774559021, -1.3967419862747192, -0.7909072637557983, -0.4689536988735199, -0.8031491041183472, -1.649300456047058, -1.2002155780792236, -0.7693935036659241, -0.924872875213623, -1.0774669647216797, -0.9636260271072388, -1.0605820417404175, -1.2497787475585938, -0.9208225011825562, -0.7269229888916016, -1.314465045928955, -0.8058076500892639, -2.5206708908081055, -0.5268620252609253, -1.1668450832366943, -1.2521882057189941, -1.2434685230255127, -0.7825939059257507, -0.8404585719108582, -1.0061535835266113, -1.0437309741973877, -0.9190397262573242, -1.7053275108337402, -0.9701319336891174, -1.5944455862045288, -1.2667980194091797, -0.7167597413063049, -1.0871058702468872, -0.39826980233192444, -0.7937533855438232, -0.9793909788131714, -0.7266561985015869, -0.6968742609024048, -0.45617905259132385, -1.8714866638183594, 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{"epoch": 40, "f_star": 0.09024568647146225, "n_oracle_calls": 5084, "epoch_fa_scores": [-0.8221257328987122, -1.032560110092163, -1.0079878568649292, -1.3550057411193848, -1.1313867568969727, -0.5575076341629028, -1.6211609840393066, -0.9662739634513855, -0.7742260694503784, -1.1176649332046509, -0.7386976480484009, -0.7906008958816528, -1.0692014694213867, -0.7519890069961548, -0.8372097611427307, -1.6278735399246216, -0.8374947309494019, -1.720664143562317, -1.0176831483840942, -0.9719641804695129, -0.8903204202651978, -1.0436434745788574, -1.0069228410720825, -0.9008931517601013, -0.9930941462516785, -1.2449283599853516, -1.5853286981582642, -1.0316249132156372, -0.7247586250305176, -0.8561081886291504, -0.6702113151550293, -1.171004295349121, -1.230027198791504, -0.8610394597053528, -0.8931671380996704, -0.7751416563987732, -0.9624399542808533, -0.6314579844474792, -0.7310069799423218, -0.685180127620697, -0.6091969013214111, -1.236032247543335, -0.7650581002235413, 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{"epoch": 41, "f_star": 0.09024568647146225, "n_oracle_calls": 5208, "epoch_fa_scores": [-1.1574444770812988, -0.9062066674232483, -1.0090309381484985, -0.961090624332428, -0.7312759160995483, -0.5901244282722473, -1.1162395477294922, -0.6124653220176697, -0.989886462688446, -0.9628099203109741, -0.6959448456764221, -1.2998685836791992, -0.9642630219459534, -0.9922077655792236, -1.476592779159546, -0.6284241676330566, -1.0361264944076538, -0.8301003575325012, -1.0104936361312866, -1.2822086811065674, -0.8878892660140991, -1.2439839839935303, -1.0735597610473633, -0.9912233352661133, -0.8301879167556763, -0.7524348497390747, -0.9068185091018677, -0.7828957438468933, -1.490476131439209, -0.8012449145317078, -1.2842293977737427, -0.8339833617210388, -1.4505858421325684, -0.8260659575462341, -0.7909449934959412, -0.938213586807251, -0.7790209650993347, -1.0044724941253662, -0.4554574191570282, -0.62504643201828, -0.8187114596366882, -0.879030704498291, -1.3874974250793457, 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{"epoch": 46, "f_star": 0.09024568647146225, "n_oracle_calls": 5828, "epoch_fa_scores": [-0.6242684125900269, -0.7873536944389343, -1.6091269254684448, -0.8003005981445312, -0.7091250419616699, -0.7512930631637573, -1.3647390604019165, -1.058719515800476, -0.7927336096763611, -0.5656762719154358, -0.9652761816978455, -1.018044352531433, -0.869806706905365, -0.9283243417739868, -0.8959745168685913, -0.27619457244873047, -1.1312593221664429, -0.7005009651184082, -0.9394434094429016, -1.0064176321029663, -0.7488570809364319, -0.9519768357276917, -0.8317527770996094, -1.0317660570144653, -1.171924114227295, -0.9576598405838013, -0.5843130946159363, -1.1622997522354126, -1.3382129669189453, -1.066624402999878, -1.0950424671173096, -0.8491221070289612, -0.5135592818260193, -0.7879500389099121, -0.9012603163719177, -0.6184278130531311, -1.1803486347198486, -0.9630473852157593, -0.9107710123062134, -0.7611624598503113, -0.9210266470909119, -0.6524580717086792, -0.8767426609992981, 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{"epoch": 47, "f_star": 0.09024568647146225, "n_oracle_calls": 5952, "epoch_fa_scores": [-1.0417695045471191, -1.2563018798828125, -0.673973023891449, -1.027230978012085, -0.8550075888633728, -0.9309166073799133, -0.7024406790733337, -0.3778410255908966, -0.7357244491577148, -0.8765470385551453, -0.9895016551017761, -1.3966752290725708, -0.5683313012123108, -0.6665339469909668, -0.8024778962135315, -1.9178602695465088, -1.158819556236267, -1.0793201923370361, -0.9877884387969971, -1.376137614250183, -0.9966575503349304, -0.8400357961654663, -0.4507755637168884, -0.9486328363418579, -0.9810531139373779, -1.1441789865493774, -0.9276269674301147, -0.8009467720985413, -1.227547287940979, -0.9700654745101929, -0.7370480895042419, -0.8183864951133728, -0.8232021927833557, -1.1803300380706787, -0.5781928896903992, -0.885263204574585, -1.4867256879806519, -0.9563523530960083, -0.6915746927261353, -0.9075571298599243, -1.1560717821121216, -0.92287677526474, -0.4406072497367859, 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{"epoch": 48, "f_star": 0.09024568647146225, "n_oracle_calls": 6076, "epoch_fa_scores": [-0.9376502633094788, -0.7032619714736938, -1.2128074169158936, -0.5684898495674133, -1.5761722326278687, -1.071795105934143, -0.7596847414970398, -0.7386597990989685, -1.0418487787246704, -0.819316029548645, -0.6699500679969788, -1.211990237236023, -0.7375805377960205, -0.8784739375114441, -0.5931252241134644, -0.7977677583694458, -0.8899409770965576, -1.5718687772750854, -0.7641435265541077, -1.1152976751327515, -1.283911943435669, -0.8169878721237183, -0.6910360455513, -0.3459077477455139, -0.7016223669052124, -0.7593795657157898, -0.5705207586288452, -1.0090136528015137, -1.0076078176498413, -0.7564387917518616, -0.9706465005874634, -1.2365714311599731, -0.7355428338050842, -0.8972654938697815, -1.1075407266616821, -0.5859848260879517, -0.8110107779502869, -0.7583042979240417, -0.8151212930679321, -0.46449410915374756, -0.569481372833252, -0.7867054343223572, -1.3201647996902466, 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34.055, "t_surrogate": 0.0, "t_oracle": 34.055, "t_ddpp": 4.38, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1300, "cumulative_ddpp_steps": 2600, "wall_sec": 2080.679, "elapsed_sec": 38.435}
{"epoch": 52, "f_star": 0.09024568647146225, "n_oracle_calls": 6572, "epoch_fa_scores": [-0.7593890428543091, -0.8741530179977417, -1.1626486778259277, -0.848420262336731, -0.8677463531494141, -1.1385109424591064, -0.7309755086898804, -0.8293739557266235, -0.756251335144043, -1.476240873336792, -0.5574102401733398, -0.8742024302482605, -0.971511960029602, -1.057323694229126, -0.5498109459877014, -0.9463557600975037, -1.2273139953613281, -0.7776065468788147, -0.6288697123527527, -0.9036641716957092, -0.55712890625, -1.490876317024231, -1.1407277584075928, -1.2210065126419067, -0.8171346783638, -0.40029504895210266, -1.1014765501022339, -0.3640882074832916, -0.706630527973175, -0.9353950619697571, -1.0916420221328735, -0.880643367767334, -0.7506119012832642, -0.5764713287353516, -1.035826563835144, -1.010637640953064, -0.8758333325386047, -0.9867433309555054, -0.9533051252365112, -0.6300325393676758, -0.7321793437004089, -0.9641461968421936, -0.5547034740447998, -1.115048885345459, 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{"epoch": 53, "f_star": 0.09024568647146225, "n_oracle_calls": 6696, "epoch_fa_scores": [-0.5036432147026062, -1.533267617225647, -0.29997876286506653, -0.6624476909637451, -0.8665393590927124, -0.7264074087142944, -1.072278618812561, -0.593730628490448, -0.9688095450401306, -1.0326241254806519, -0.9305974841117859, -0.597843587398529, -0.9099353551864624, -1.1118600368499756, -1.2100144624710083, -0.9712195992469788, -0.8090079426765442, -1.136985421180725, -0.8961673378944397, -0.8822360634803772, -0.4302125871181488, -1.0343267917633057, -0.4940412938594818, -1.1052261590957642, -1.0053021907806396, -0.5320643782615662, -0.6119884848594666, -0.892433762550354, -0.8485318422317505, -0.853389322757721, -0.7871105670928955, -1.1059563159942627, -0.9285650253295898, -0.5487055778503418, -1.1963355541229248, -0.6975307464599609, -0.8717206716537476, -1.1578611135482788, -1.4801312685012817, -1.1940340995788574, -0.6925062537193298, -0.8499594330787659, -0.7089895606040955, 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{"epoch": 54, "f_star": 0.09024568647146225, "n_oracle_calls": 6820, "epoch_fa_scores": [-0.8625605702400208, -0.9955868124961853, -0.5130743384361267, -0.8934851288795471, -1.5836093425750732, -0.6540833711624146, -0.458239883184433, -0.4363378584384918, -0.919029176235199, -0.7254470586776733, -1.0335386991500854, -0.6770744323730469, -0.834152340888977, -0.7873810529708862, -1.7188680171966553, -1.1829301118850708, -0.4815034866333008, -0.9167107343673706, -0.8522656559944153, -0.8804863691329956, -0.9024261832237244, -0.7681509256362915, -0.6689149141311646, -0.746741533279419, -0.8244778513908386, -0.9149463176727295, -0.8465030789375305, -0.6024290323257446, -0.5303486585617065, -0.680635929107666, -0.9046052694320679, -0.9662408828735352, -0.3892303705215454, -0.9122000336647034, -1.286892294883728, -0.804178774356842, -0.7658891677856445, -0.3289419114589691, -0.7164227366447449, -0.7202950716018677, -0.6684226989746094, -1.0124467611312866, -0.8069543838500977, 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{"epoch": 55, "f_star": 0.09024568647146225, "n_oracle_calls": 6944, "epoch_fa_scores": [-1.0211200714111328, -0.7014111876487732, -1.0749882459640503, -0.9237724542617798, -1.0627912282943726, -0.9100950360298157, -0.6465769410133362, -0.9441237449645996, -0.6041914224624634, -1.060417652130127, -0.8186491131782532, -1.0477854013442993, -1.4464529752731323, -1.0211424827575684, -0.9137610197067261, -0.7337411642074585, -0.8958486914634705, -1.0102468729019165, -0.9893777370452881, -0.8264663815498352, -0.8441005945205688, -0.9006520509719849, -0.7209327220916748, -1.345953345298767, -0.217271089553833, -0.7862827777862549, -0.8324145674705505, -1.0708012580871582, -0.7583733797073364, -0.8919509649276733, -0.6984363198280334, -0.6815070509910583, -0.608040452003479, -1.0708011388778687, -0.7274289131164551, -1.1835167407989502, -1.0514568090438843, -0.5929864645004272, -0.9823909997940063, -0.4611145555973053, -0.9758449792861938, -0.9289645552635193, -0.8326435685157776, 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{"epoch": 57, "f_star": 0.13278204202651978, "n_oracle_calls": 7192, "epoch_fa_scores": [-1.1932326555252075, -0.8214818835258484, -0.7144229412078857, -0.978173017501831, -0.672455370426178, -0.7982422113418579, -1.0554726123809814, -0.9834437966346741, -0.8835480809211731, -0.4308793842792511, -1.1855684518814087, -1.005048155784607, -0.5356379151344299, -0.8971942663192749, -0.9557121396064758, -0.6333737373352051, -0.9079627394676208, -0.7634068727493286, -0.8649693131446838, -0.737250030040741, -0.6354817152023315, -0.7866738438606262, -1.2989660501480103, -1.1050609350204468, -0.7404199242591858, -0.71043461561203, -0.8349294662475586, -0.6890901327133179, -0.7217009663581848, -0.9898267388343811, -0.49392184615135193, -0.4971648156642914, -0.8882582187652588, -0.7235528826713562, -1.069150447845459, -1.0039836168289185, -0.89491868019104, -0.6864715814590454, -1.0408215522766113, -0.7481249570846558, -0.8970438838005066, -0.6340174078941345, -1.371954321861267, 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"wall_sec": 2354.002, "elapsed_sec": 38.673}
{"epoch": 59, "f_star": 0.13278204202651978, "n_oracle_calls": 7440, "epoch_fa_scores": [-0.8530956506729126, -1.0178582668304443, -0.9021226763725281, -0.533793568611145, -0.5453925132751465, -0.8421065211296082, -0.6554645299911499, -1.2151106595993042, -0.8497306704521179, -0.7089865803718567, -0.437728613615036, -1.006311058998108, -0.9516757130622864, -0.627528965473175, -0.35670575499534607, -1.2574348449707031, -1.0861390829086304, -0.8159503936767578, -0.6207784414291382, -1.291169285774231, -0.7168126702308655, -1.1516245603561401, -1.033445954322815, -0.6905651688575745, -0.7282973527908325, -0.9161213636398315, 0.12148000299930573, -0.7431193590164185, -0.5213509202003479, -1.130642294883728, -0.8331826329231262, -0.9988402128219604, -0.9115865230560303, -0.931551992893219, -0.5359647870063782, -0.809811532497406, -0.8028188943862915, -0.33435651659965515, -0.9982517957687378, -0.9789353013038635, -0.7463558316230774, -1.5423967838287354, -1.1494661569595337, 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{"epoch": 61, "f_star": 0.13278204202651978, "n_oracle_calls": 7688, "epoch_fa_scores": [-1.127371907234192, -1.1221896409988403, -0.7485242486000061, -1.0174492597579956, -0.7053773403167725, -1.4253641366958618, -1.0195279121398926, -1.1610794067382812, -0.8696837425231934, -0.30279895663261414, -0.9354985356330872, -1.8714861869812012, -1.711585521697998, -0.8322900533676147, -0.9153625965118408, -0.7543486952781677, -1.0909233093261719, -0.6961030960083008, -0.5809324383735657, -0.8580647110939026, -1.0026500225067139, -0.3072977364063263, -0.6540610790252686, -0.8403249979019165, -1.0774644613265991, -1.0919584035873413, -0.815380871295929, -0.6314683556556702, -0.7629793882369995, -0.9679237008094788, -0.5526208281517029, -0.8451507091522217, -0.5301114916801453, -0.8759148716926575, -1.322174310684204, -1.0675115585327148, -1.0535708665847778, -1.492525577545166, -1.671919345855713, -0.9103716611862183, -1.1382791996002197, -0.6114490032196045, -0.5630311369895935, 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{"epoch": 64, "f_star": 0.13278204202651978, "n_oracle_calls": 8060, "epoch_fa_scores": [-1.0032464265823364, -0.5775591731071472, -1.0842708349227905, -1.21112859249115, -1.4427045583724976, -1.2378392219543457, -0.7873415350914001, -1.4311349391937256, -1.2283072471618652, -1.3441424369812012, -0.9394060969352722, -1.3303216695785522, -0.44596704840660095, -1.2177077531814575, -0.9170544147491455, -0.8007625341415405, -0.602299153804779, -0.5915178060531616, -0.6979236006736755, -0.8838815093040466, -1.239498496055603, -1.2867982387542725, -1.1907061338424683, -0.7275331616401672, -0.9494984745979309, -0.7042121887207031, -0.9407966732978821, -0.4676765203475952, -0.9107833504676819, -2.216959238052368, -1.4714365005493164, -0.6428412199020386, -0.9665533304214478, -1.8241039514541626, -0.7102090716362, -0.745989978313446, -0.8564449548721313, -0.9176357984542847, -1.2073060274124146, -0.9516887664794922, -1.6547749042510986, -0.7827471494674683, -0.8213521838188171, 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{"epoch": 65, "f_star": 0.13278204202651978, "n_oracle_calls": 8184, "epoch_fa_scores": [-1.1107921600341797, -0.5205190777778625, -0.9641851186752319, -0.5284162163734436, -1.137810230255127, -1.1164332628250122, -1.5717008113861084, -0.9546900987625122, -1.0084338188171387, -0.4867337942123413, -0.6115264296531677, -0.8187805414199829, -0.6041521430015564, -1.6068036556243896, -0.8186203837394714, -1.1708579063415527, -0.9330239295959473, -0.9242141246795654, -0.6306809186935425, -0.9731760621070862, -1.2655802965164185, -0.9095986485481262, -0.4657137989997864, -0.6298965215682983, -0.90018230676651, -0.9445288181304932, -0.5893322229385376, -1.1930103302001953, -1.1370936632156372, -1.2206635475158691, -0.9190430641174316, -1.0332657098770142, -1.9823267459869385, -0.8766197562217712, -1.1857024431228638, -1.3230745792388916, -0.47944769263267517, -1.2289389371871948, -1.1899311542510986, -1.1589618921279907, -0.6585209369659424, -1.6033169031143188, -0.6252405047416687, 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{"epoch": 70, "f_star": 0.2218484729528427, "n_oracle_calls": 8804, "epoch_fa_scores": [-0.8235847353935242, -1.0784693956375122, -0.9095099568367004, -0.9654096364974976, -0.9940721392631531, -0.6387820839881897, -0.6993162035942078, -0.7536137104034424, -1.2244670391082764, -0.6038876175880432, -0.8345048427581787, -0.8000840544700623, -0.6941332817077637, -0.5516999959945679, -0.6591734886169434, -0.425641804933548, -1.0958019495010376, -0.6284734010696411, -0.9071207046508789, -1.1437828540802002, -0.8653233647346497, -1.258592128753662, -0.7639980316162109, -1.1880203485488892, -0.7467284202575684, -1.0042908191680908, -1.2522274255752563, -1.199387788772583, -0.8568105697631836, -0.7852405905723572, -0.7083278298377991, -0.7388553619384766, -0.747825026512146, -1.0493453741073608, -1.0690813064575195, -0.6353374123573303, -1.051358938217163, -0.5423136353492737, -0.8967340588569641, -0.8968698978424072, -0.7388426661491394, -1.327822208404541, -0.531830906867981, 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{"epoch": 71, "f_star": 0.2218484729528427, "n_oracle_calls": 8928, "epoch_fa_scores": [-0.7692738175392151, -0.7584414482116699, -0.9261120557785034, -1.2581199407577515, -0.7904390692710876, -0.9823914766311646, -0.7051368951797485, -0.756049394607544, -0.4409179091453552, -1.1273927688598633, -0.96695876121521, -0.4749954044818878, -0.9992939233779907, -0.6725417971611023, -0.8809493184089661, -1.2834779024124146, -0.601176381111145, -0.5477937459945679, -0.9494515061378479, -0.8164213299751282, -0.37940946221351624, -0.5628119111061096, -0.35506805777549744, -0.5590918660163879, -0.6307395100593567, -0.6692755222320557, -0.7942966222763062, -0.9803555011749268, -0.09819402545690536, -0.7236242294311523, -1.7345986366271973, -1.2642301321029663, -1.054618000984192, -0.9113175272941589, -0.9378879070281982, -0.9825209975242615, -0.5875416398048401, -0.80929034948349, -0.6773548126220703, -0.8596815466880798, -0.7065916657447815, -0.2907726764678955, -0.5559858679771423, 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"O=C(C[NH+]1CCC[C@@H](C(=O)[O-])C1)Nc1ccc(Cl)cc1", "C[C@H](Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)N1CCC([NH+]2CCOCC2)CC1", "Cc1ncc(-c2ncsc2C(=O)N[C@H]2CCC[C@@H](C)C2)s1", "O=C(N[C@@H]1CC[C@@H]2CCC[NH+]2C1)c1nnc(C2CCCCC2)s1"], "t_gen": 34.401, "t_surrogate": 0.0, "t_oracle": 34.401, "t_ddpp": 4.007, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1800, "cumulative_ddpp_steps": 3600, "wall_sec": 2860.575, "elapsed_sec": 38.408}
{"epoch": 72, "f_star": 0.2218484729528427, "n_oracle_calls": 9052, "epoch_fa_scores": [-0.5925224423408508, -0.9451773762702942, -0.7054992914199829, -0.42605412006378174, -0.821568489074707, -0.27409568428993225, -1.1043078899383545, -1.3168199062347412, -0.6304084658622742, -0.7767159938812256, -0.6619422435760498, -0.7158559560775757, -0.7356128096580505, -0.6442227363586426, -0.7272234559059143, -1.1859959363937378, -0.8785821199417114, -0.8047223687171936, -0.3611481785774231, -0.787659227848053, -0.7600328326225281, -1.123846411705017, -1.1267273426055908, -0.8498345613479614, -1.028545618057251, -0.8906607627868652, -1.1437076330184937, -0.656544029712677, -0.7266404032707214, -0.7866677045822144, -1.2620543241500854, -1.9865782260894775, -0.5309047698974609, -1.3276863098144531, -0.7453554272651672, -0.9986742734909058, -0.37758225202560425, -1.2184826135635376, -1.4337632656097412, -0.543917715549469, -0.6999823451042175, -0.8064731359481812, -0.8765956163406372, 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{"epoch": 73, "f_star": 0.2218484729528427, "n_oracle_calls": 9176, "epoch_fa_scores": [-1.0202202796936035, -0.9952030181884766, -0.7057276964187622, -0.7718405723571777, -0.9771021008491516, -0.700568437576294, -0.6907973289489746, -0.7645484209060669, -0.8021607995033264, -0.5104262828826904, -0.820783793926239, -0.7488627433776855, -0.535747230052948, -1.2230331897735596, -0.7406121492385864, -0.8517534732818604, -0.7850694060325623, -0.7121793627738953, -0.6416230797767639, -0.8778696060180664, -0.3554796576499939, -0.9155697822570801, -0.9577444195747375, -0.3382652997970581, -0.928128182888031, -0.9285284280776978, -0.8136128187179565, -0.9833620190620422, -1.2142561674118042, -0.8665785789489746, -1.037474274635315, -0.6238384246826172, -0.7913239598274231, -0.6752010583877563, -0.7108829021453857, -1.1268349885940552, -0.6081452965736389, -0.590364396572113, -0.9679473638534546, -0.6845303177833557, -1.2947391271591187, -1.7456461191177368, -0.5345385670661926, 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{"epoch": 76, "f_star": 0.3431803286075592, "n_oracle_calls": 9548, "epoch_fa_scores": [-1.1108380556106567, -0.9648159146308899, -0.976779580116272, -0.7545043230056763, -1.9091776609420776, -0.7806195020675659, -1.0020252466201782, -0.7325006127357483, -0.7445546984672546, -0.8765746355056763, -0.8749368786811829, -0.9659778475761414, -1.1048163175582886, -1.7102789878845215, -1.0566177368164062, -0.8068168759346008, -0.9695149064064026, -0.6517153382301331, -0.9692807197570801, -0.7056997418403625, -0.9889355897903442, -1.4571503400802612, -0.7505790591239929, -0.8576041460037231, -1.1365693807601929, -2.126345634460449, -0.9834825992584229, -1.0442863702774048, -0.7838765978813171, -0.8054097890853882, -0.7955461740493774, -0.37066650390625, -0.8700157999992371, -0.2924838364124298, -0.7310915589332581, -0.7939085364341736, -0.7244693040847778, -1.0205363035202026, -0.9157284498214722, -1.237705945968628, -0.5901240110397339, -0.6699620485305786, -1.556562066078186, 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{"epoch": 78, "f_star": 0.3431803286075592, "n_oracle_calls": 9796, "epoch_fa_scores": [-1.2630633115768433, -1.3013970851898193, -0.7456050515174866, -0.6906805634498596, -0.9901741743087769, -0.7772993445396423, -1.5091408491134644, -1.467576503753662, -0.800200879573822, -1.047430396080017, -0.6272708177566528, -0.7279928922653198, -0.8032528162002563, -0.5940204858779907, -0.8079187273979187, -0.747216522693634, -1.1865466833114624, -0.8078707456588745, -0.7947582006454468, -0.6263126730918884, -1.3180464506149292, -0.7901624441146851, -0.4778267741203308, -1.7189409732818604, -1.3160709142684937, -0.8863974213600159, -1.924452543258667, -1.6608752012252808, -0.7075945734977722, -1.1665171384811401, -1.125367522239685, -1.110213279724121, -0.7122253775596619, -0.8253577351570129, -0.7206089496612549, -0.43219882249832153, -0.7460281848907471, -0.7978084683418274, -1.0100010633468628, -0.9772412776947021, -1.182237148284912, -1.2745530605316162, -0.8883204460144043, 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{"epoch": 82, "f_star": 0.3431803286075592, "n_oracle_calls": 10292, "epoch_fa_scores": [-0.7969011664390564, -1.1735353469848633, -1.0140960216522217, -1.139222264289856, -0.6908209919929504, -0.5651195049285889, -1.9995478391647339, -2.043942928314209, -0.8362522125244141, -1.0111902952194214, -0.9734241366386414, -1.088635802268982, -0.7810102701187134, -0.4934872090816498, -1.0040513277053833, -0.9614014029502869, -0.5365884900093079, -0.8877403140068054, -1.3030928373336792, -0.4820144772529602, -0.7483397126197815, -1.9553393125534058, -0.9601064920425415, -0.8931740522384644, -0.281925767660141, -0.9223840832710266, -1.144393801689148, -1.5296564102172852, -1.8658215999603271, -0.8820526599884033, -1.0919499397277832, -0.7926689982414246, -1.2692859172821045, -0.5282898545265198, -2.216959238052368, -0.9211882948875427, -1.5034233331680298, -0.48446986079216003, 0.2929440140724182, -0.7574405074119568, -0.10970506072044373, -0.5565239191055298, -1.6108566522598267, 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"t_gen": 34.278, "t_surrogate": 0.0, "t_oracle": 34.278, "t_ddpp": 4.17, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2075, "cumulative_ddpp_steps": 4150, "wall_sec": 3290.787, "elapsed_sec": 38.448}
{"epoch": 83, "f_star": 0.3431803286075592, "n_oracle_calls": 10416, "epoch_fa_scores": [-1.0681391954421997, -0.8537462949752808, -1.6767579317092896, -0.8006015419960022, -0.8517510890960693, -1.0358189344406128, -1.1562055349349976, -1.0481280088424683, -0.47466713190078735, -0.936651349067688, -0.9723405838012695, -0.7488609552383423, -0.6614631414413452, -0.8292242884635925, -1.0459444522857666, -0.6595229506492615, -0.7984504699707031, -0.5690519213676453, -0.6021970510482788, -0.852554440498352, -0.5712181329727173, -0.9741771221160889, -0.8904210925102234, -0.8648738265037537, -0.37895306944847107, -0.6986299753189087, -0.9045785069465637, -1.142941951751709, -0.8416124582290649, -0.88274085521698, -0.8965005278587341, -1.0130045413970947, -0.6543771624565125, -0.842041552066803, -5.0, -0.7712301015853882, -1.0804349184036255, -0.563024640083313, -0.6123917102813721, -1.1993954181671143, -0.8702442646026611, -0.7948076128959656, -0.851753294467926, -1.1099374294281006, 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{"epoch": 84, "f_star": 0.3431803286075592, "n_oracle_calls": 10540, "epoch_fa_scores": [-0.8877601623535156, -1.1728922128677368, -0.4528748393058777, -1.3374016284942627, -1.0374438762664795, -0.7053783535957336, -0.8109022974967957, -0.9019563794136047, -0.8562520742416382, -1.0153645277023315, -0.91639244556427, -0.7692588567733765, -0.7865647673606873, -0.07664695382118225, -0.7645900249481201, -0.8550384044647217, -0.2876110374927521, -1.0226926803588867, -0.6483620405197144, -1.0218416452407837, -0.5615105032920837, -0.5325328707695007, -1.152833104133606, -0.460830956697464, -0.9764676094055176, -0.6933078169822693, -0.8961816430091858, -1.5768569707870483, -1.176858901977539, -0.44924265146255493, -0.2700236439704895, -0.8230673670768738, -1.0524486303329468, -0.9636706113815308, -0.5361194014549255, -0.3112509846687317, -0.7992563247680664, -0.9990448951721191, -1.8661106824874878, -0.7231206297874451, -0.6302295923233032, -0.9020397067070007, 0.08949262648820877, 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{"epoch": 89, "f_star": 0.3431803286075592, "n_oracle_calls": 11160, "epoch_fa_scores": [-0.9241183996200562, -0.9469637274742126, -0.9980269074440002, -0.3843052387237549, -0.9423400163650513, -1.1730726957321167, -0.988759458065033, -0.6158585548400879, -1.2184733152389526, -0.47360503673553467, -0.7830080986022949, -1.0260881185531616, -0.6337863802909851, -0.769480288028717, -0.7305412888526917, -0.922387957572937, -1.273899793624878, -0.6903286576271057, -0.7750256061553955, -1.3468636274337769, -1.763327717781067, -1.9553390741348267, -0.6137996912002563, -0.13564887642860413, -0.6098611950874329, -1.3413382768630981, -1.007982611656189, -1.008378267288208, -0.7273857593536377, -1.0038845539093018, -0.7120679616928101, -1.3452731370925903, -0.6392062902450562, -1.5114506483078003, -1.101609468460083, -0.11648235470056534, -0.7201857566833496, -0.8174644708633423, -0.7066784501075745, -0.6851017475128174, -1.0418621301651, -0.753365159034729, -1.2913076877593994, 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{"epoch": 90, "f_star": 0.3431803286075592, "n_oracle_calls": 11284, "epoch_fa_scores": [-0.7729284763336182, -0.7212976217269897, -2.5206708908081055, -0.45760223269462585, -0.9569229483604431, -0.9644466638565063, -0.8418124914169312, -1.0308998823165894, -0.6110363602638245, -0.6571915149688721, -1.0553312301635742, -1.3990330696105957, -0.9775773882865906, -0.6541677713394165, -0.7341270446777344, -0.9830427765846252, -0.2824491262435913, -0.755800187587738, -0.5576328039169312, -0.8067748546600342, -1.2050939798355103, -0.8125308156013489, -1.428951382637024, -0.4203649163246155, -0.4698750376701355, -0.8265902400016785, -1.0127649307250977, -0.8652383685112, -0.8162641525268555, -0.37783753871917725, -0.9484328031539917, -0.8523510098457336, -0.7476356029510498, -0.7947357296943665, -0.7573472857475281, -0.5772615671157837, -1.192840814590454, -1.237640619277954, -1.060756802558899, -0.9901486039161682, -0.6635084748268127, -0.8531985878944397, -1.2116851806640625, 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-1.1486146450042725, -1.1073243618011475, -0.8232448697090149, -0.40300825238227844, -0.48760756850242615, -0.248343825340271, -0.5386559963226318, -0.6687902212142944, -0.5687519311904907, -0.38646599650382996, -0.2533881664276123, -1.0825430154800415, -0.7527026534080505, -0.9976990818977356, -1.2605059146881104, -0.9014957547187805, -0.79285728931427, -1.041520357131958, -0.9003443717956543, -1.081825613975525, -1.3091493844985962, -0.8198757171630859, -0.6564554572105408, -0.5725268721580505, -1.3303003311157227, -1.1849133968353271, -1.0306799411773682, -0.41723954677581787, -1.0182313919067383, -0.9199991226196289, -0.4907352030277252, -1.5042574405670166, -0.7188922166824341, -0.5322036147117615], "epoch_fa_smiles": ["O=C(NC(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cn1", "Cc1cc(F)ccc1NC(=O)c1nnn(-c2ccccc2)c1C", "C", "Fc1ccc(CNc2nc(-c3cc(Cl)ccc3Cl)ns2)cc1", "O=[N+]([O-])c1ccc(CNS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1", "O=C(Cc1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl", "O=C(Nc1nc2ccccc2s1)N1CCC[C@H]1c1ccccn1", 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"t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2275, "cumulative_ddpp_steps": 4550, "wall_sec": 3616.227, "elapsed_sec": 37.97}
{"epoch": 91, "f_star": 0.3431803286075592, "n_oracle_calls": 11408, "epoch_fa_scores": [-1.3957115411758423, -1.1734585762023926, -0.7183510661125183, -0.6502715945243835, -2.5206708908081055, -0.9112423062324524, -1.6451960802078247, -0.7676606774330139, -0.37362709641456604, -1.2381961345672607, -0.8558579683303833, -0.4755299687385559, -1.0098941326141357, -1.1569122076034546, -1.9040322303771973, -1.0886552333831787, -0.7907169461250305, -0.9084061980247498, -0.7491909861564636, -0.6240798830986023, -1.097751259803772, -1.8933870792388916, -1.0132982730865479, -1.0158650875091553, -0.4605020582675934, -0.6980257034301758, -0.913266658782959, -0.9068825244903564, -1.8341532945632935, -0.4728269875049591, -0.6235877871513367, -0.7274975180625916, -1.0492395162582397, -1.3437836170196533, -0.5900744795799255, -1.152732253074646, -0.5794318318367004, -0.7838982939720154, -0.7302857637405396, -0.9037315845489502, -0.9017421007156372, -0.624269962310791, -0.7584591507911682, 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"n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2300, "cumulative_ddpp_steps": 4600, "wall_sec": 3655.45, "elapsed_sec": 39.222}
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"cumulative_diffusion_passes": 2325, "cumulative_ddpp_steps": 4650, "wall_sec": 3693.173, "elapsed_sec": 37.723}
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"Cc1nc2ccccc2cc1C(=O)N1CC[C@H](C(F)(F)F)[C@H](C)C1", "CC[NH+]1CCNC[C@@H]1C"], "t_gen": 34.893, "t_surrogate": 0.0, "t_oracle": 34.893, "t_ddpp": 3.846, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2450, "cumulative_ddpp_steps": 4900, "wall_sec": 3885.045, "elapsed_sec": 38.739}
{"epoch": 98, "f_star": 0.3431803286075592, "n_oracle_calls": 12276, "epoch_fa_scores": [-1.290114402770996, -0.749299168586731, -0.7785896062850952, -0.32191213965415955, -1.0492393970489502, -0.7668566107749939, -1.4239555597305298, -1.5685479640960693, -0.6319376826286316, -0.5882200598716736, -0.815973699092865, -0.7095144987106323, -0.775685727596283, -0.7787119150161743, -0.8860487341880798, -1.6371748447418213, -0.9564892649650574, -0.906887412071228, -1.007912516593933, -0.6298064589500427, -0.8184157013893127, -0.8853389024734497, -0.888145923614502, -0.474008709192276, -0.18421843647956848, -0.7074394226074219, -0.5549939870834351, -0.8619312644004822, -0.8015149235725403, -1.0114332437515259, -1.0602482557296753, -0.4974660873413086, -1.433527946472168, -1.507036566734314, -1.7633272409439087, -0.418144553899765, -0.23831655085086823, -1.345152497291565, -1.6277751922607422, -0.6699294447898865, -0.6738023161888123, -0.38681647181510925, -0.5557750463485718, 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{"epoch": 99, "f_star": 0.3431803286075592, "n_oracle_calls": 12400, "epoch_fa_scores": [-0.8803094625473022, -1.563196063041687, -0.742090106010437, -0.3308452069759369, -0.7223190069198608, -0.8473106026649475, -1.1390457153320312, -1.007210612297058, -0.4940778315067291, -1.135136365890503, -0.8983855843544006, -1.254002571105957, -0.8003421425819397, -0.9724627733230591, -1.1591802835464478, -0.8933805823326111, -1.7591969966888428, -0.08979757130146027, -0.9198839068412781, -1.3220411539077759, -0.46120989322662354, -0.5192030072212219, -0.7736222743988037, -0.9171302318572998, -0.6154026389122009, -0.8371361494064331, -0.9060446619987488, -0.9778180718421936, -0.6810188293457031, -0.4500367343425751, -0.6498972773551941, -0.7498990893363953, -0.7212095856666565, -0.8255519866943359, -1.0774227380752563, -0.7424710392951965, -0.7046388387680054, -0.9260818362236023, -1.1402724981307983, -0.963758647441864, -1.064283013343811, -1.013168215751648, -0.9845806956291199, 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{"epoch": 106, "f_star": 0.3431803286075592, "n_oracle_calls": 13268, "epoch_fa_scores": [-0.6871748566627502, -0.8529544472694397, -1.0928725004196167, -1.4995213747024536, -0.756110429763794, -0.5149745345115662, -0.7859578132629395, -0.5422161221504211, -0.8845019340515137, -0.7457985877990723, -0.7690141797065735, -0.46321815252304077, -0.705643892288208, -0.7567557692527771, -0.5991621017456055, -0.8846646547317505, -0.9437479972839355, -0.853689968585968, -1.2079198360443115, -1.9534052610397339, -0.695712685585022, -0.9851903915405273, -0.8951840400695801, -0.9493473172187805, -0.7275100946426392, -1.0770810842514038, -0.5149804949760437, -0.5536942481994629, -0.5809169411659241, -0.85479736328125, -0.9907512068748474, -0.4255480468273163, -0.7335864305496216, -0.7462134957313538, -0.43782931566238403, -1.0905712842941284, -0.8133169412612915, -1.8444052934646606, -1.1458299160003662, -1.0806230306625366, -0.7992645502090454, -0.5204538702964783, -0.4267151653766632, 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{"epoch": 111, "f_star": 0.3431803286075592, "n_oracle_calls": 13888, "epoch_fa_scores": [-0.5077822208404541, -1.7112804651260376, -0.774712324142456, -1.0117137432098389, -0.8445114493370056, -0.7262092232704163, -0.4076180160045624, -0.42411717772483826, -0.5314366817474365, -0.2630971372127533, -1.3190255165100098, -0.760391354560852, -1.148545742034912, -0.5876541137695312, -0.5949337482452393, -1.7000442743301392, -0.29905179142951965, -0.663571834564209, -0.389189213514328, -0.07422006130218506, -1.0725080966949463, -1.1131147146224976, -0.3635769784450531, -1.4456896781921387, -0.9148693084716797, -0.6987967491149902, -0.8672875165939331, -0.32050418853759766, -0.41378095746040344, -0.8785491585731506, -1.095433235168457, -0.8992969989776611, -0.9727201461791992, -1.062545895576477, -1.0286329984664917, -1.0922495126724243, -0.9056511521339417, -0.5743759870529175, -0.33035799860954285, -0.8583987355232239, -1.2970353364944458, -0.4451122283935547, -0.9654830694198608, 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{"epoch": 114, "f_star": 0.3431803286075592, "n_oracle_calls": 14260, "epoch_fa_scores": [-1.8039706945419312, -0.9229223132133484, -0.991278886795044, -1.7092374563217163, -1.00934898853302, -0.9634863138198853, -1.986160397529602, -1.6906955242156982, -0.8650383353233337, -0.47073251008987427, -0.666612446308136, -1.8284021615982056, -1.9178422689437866, -1.7257955074310303, -0.6449751257896423, -0.22430972754955292, -0.7485785484313965, -0.6184812784194946, -0.8312707543373108, -0.9792389869689941, -0.5994822382926941, 0.030687136575579643, -0.37709715962409973, -0.2575989365577698, -0.8242019414901733, -0.20698095858097076, -0.7450072169303894, -0.4609001874923706, -1.0423167943954468, -0.7089844346046448, -1.9886232614517212, -1.6855562925338745, -1.0463926792144775, -1.0642106533050537, -1.1885737180709839, -0.11230144649744034, -0.6913604736328125, -1.000928521156311, -0.9354137778282166, -0.7358676195144653, -1.871488094329834, -1.8382816314697266, -0.4626367390155792, 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{"epoch": 115, "f_star": 1.5909485816955566, "n_oracle_calls": 14384, "epoch_fa_scores": [-1.1929951906204224, -1.6054083108901978, -1.0084095001220703, -0.5159896612167358, -0.508469820022583, -0.9983996748924255, -1.178842544555664, -0.8302214741706848, -1.7082852125167847, -1.834829330444336, -0.6563366651535034, -0.5786385536193848, -0.6858324408531189, -0.6688673496246338, -1.0094038248062134, -0.5352657437324524, -1.9417192935943604, -2.043943405151367, -0.6060584187507629, -1.3249828815460205, -0.7678589224815369, -0.8752614855766296, -0.2877335846424103, -1.1691945791244507, -0.718641996383667, -0.7643490433692932, -1.0277260541915894, -1.0415059328079224, -0.8312356472015381, -0.5022675395011902, -0.6130794882774353, -0.7160020470619202, -1.0895007848739624, -1.0284909009933472, -1.639825701713562, -2.185405969619751, -1.66688072681427, -1.4635988473892212, -2.04394268989563, -1.4525684118270874, -0.8623760938644409, -1.0592466592788696, -0.682439923286438, 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{"epoch": 116, "f_star": 1.5909485816955566, "n_oracle_calls": 14508, "epoch_fa_scores": [-0.9451889991760254, -0.36021533608436584, -0.9500120282173157, -0.6657031178474426, -0.7391209006309509, -0.7158478498458862, -1.075481653213501, -0.768517255783081, -1.5467406511306763, -1.29414963722229, -0.619903564453125, -0.5292445421218872, -0.6174741387367249, -0.8178650736808777, -1.04869544506073, -1.1737970113754272, -1.4950028657913208, -0.38266775012016296, -1.001523733139038, -1.1089084148406982, -0.5472317934036255, -1.0072715282440186, -0.6302258372306824, -1.0232969522476196, -0.7003955245018005, -1.0060920715332031, -0.590027928352356, -0.6795947551727295, -0.5868008136749268, -1.0619142055511475, -0.703924298286438, -0.7132735848426819, -1.1247291564941406, -0.7928351163864136, -0.7782933712005615, -0.8263872265815735, -0.7729021906852722, -0.5631087422370911, -0.7632225751876831, -0.8337732553482056, -0.594484269618988, -0.7982982993125916, -0.7576162219047546, 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{"epoch": 121, "f_star": 1.5909485816955566, "n_oracle_calls": 15128, "epoch_fa_scores": [-1.860916256904602, -0.5149277448654175, -0.3513847291469574, -0.687878429889679, -1.0218020677566528, -0.24445722997188568, -0.6423841714859009, -1.1594359874725342, -1.5708987712860107, -0.691648006439209, -0.7627049088478088, -0.855586051940918, -0.5702314376831055, -1.2108674049377441, -0.44207024574279785, -0.42834171652793884, -0.6046427488327026, -0.8599347472190857, -0.626232385635376, -0.6623156070709229, -1.46603524684906, -0.9104562997817993, -0.46484699845314026, -1.0022375583648682, -1.1077073812484741, -0.8832225203514099, -0.8696646094322205, -0.926101565361023, -0.6710534691810608, -0.9223763942718506, -0.7622087001800537, -0.5241831541061401, -1.892384648323059, -0.7183614373207092, -0.8922548890113831, -0.6898912191390991, -0.8256025910377502, -1.247886300086975, -0.8962802290916443, -1.0282747745513916, -0.7398731708526611, -0.9786185026168823, -0.7760044932365417, 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{"epoch": 126, "f_star": 1.5909485816955566, "n_oracle_calls": 15748, "epoch_fa_scores": [-0.9124818444252014, -0.5956929922103882, -0.6358547806739807, -0.7984878420829773, -1.1562347412109375, -1.3411146402359009, -0.884698748588562, -0.7737590074539185, -0.5673888325691223, -0.7449958920478821, -0.7078334093093872, -0.8351101875305176, -0.9379919171333313, -1.2547972202301025, -0.570478618144989, -1.71439528465271, -1.1406803131103516, -1.1956239938735962, -1.1079601049423218, -0.7976141571998596, -0.9325640201568604, -0.8253852128982544, -1.3091928958892822, -1.7865492105484009, -0.7776082158088684, -1.3231281042099, -0.8786738514900208, -0.7996669411659241, -1.8421555757522583, -1.0823655128479004, -0.7773849368095398, -0.7007177472114563, -1.788745403289795, -5.0, -0.9796668291091919, -0.8550089597702026, -0.8844788074493408, -1.0654505491256714, -0.7653564810752869, -0.6764506101608276, -0.6827592253684998, -0.8541033267974854, -1.741580605506897, -0.8277682065963745, 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{"epoch": 129, "f_star": 1.5909485816955566, "n_oracle_calls": 16120, "epoch_fa_scores": [-1.098366618156433, -1.7326985597610474, -1.381981611251831, -0.9535140991210938, -0.7747532725334167, -1.76199471950531, -0.9842022657394409, -1.284295916557312, -0.6807281374931335, -0.9290794134140015, -1.6398228406906128, -1.8371809720993042, -0.7700017690658569, -0.9447314739227295, -0.38676920533180237, -0.8085206151008606, -1.0086307525634766, -0.9124037027359009, -1.2992764711380005, -0.5696597695350647, -1.0851227045059204, -0.961941659450531, -1.0082008838653564, -0.6777563691139221, -1.8714865446090698, -1.7880890369415283, -0.5782057642936707, -2.04394268989563, -1.2144440412521362, -0.6619459390640259, -0.7124699354171753, -0.5201541185379028, -0.7832578420639038, -1.140147089958191, -0.6552340388298035, -0.955359697341919, -1.7345808744430542, -0.8622166514396667, -1.3927955627441406, -0.7234946489334106, -1.8714876174926758, -1.8714869022369385, -1.6366444826126099, 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{"epoch": 130, "f_star": 1.5909485816955566, "n_oracle_calls": 16244, "epoch_fa_scores": [-1.8715894222259521, -1.079270839691162, -0.4721604883670807, -0.8260782957077026, -0.7561774253845215, -0.5851176977157593, 0.49520426988601685, -0.5626404881477356, -1.8179373741149902, -1.805972933769226, -0.9745215177536011, -0.6390789747238159, -0.7643692493438721, -0.3877495229244232, -1.028686285018921, -0.7556689381599426, -0.9814472198486328, -0.5756133794784546, -1.6678316593170166, -0.7165756821632385, -0.9136331677436829, -1.6843104362487793, -0.7186344861984253, -1.8715894222259521, -0.35610055923461914, -0.8988623023033142, -1.7909249067306519, -1.8714874982833862, -0.4831083118915558, -0.6066640615463257, -0.40338826179504395, -0.6553171873092651, -0.8269413113594055, -0.9881566762924194, -1.9768160581588745, -0.6333879828453064, -0.7877224087715149, -0.8865244388580322, -0.2370169460773468, -1.1088734865188599, -0.32383596897125244, -0.5400693416595459, -0.7533469200134277, 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{"epoch": 131, "f_star": 1.5909485816955566, "n_oracle_calls": 16368, "epoch_fa_scores": [-1.8295230865478516, -1.173524260520935, -0.5710633397102356, -2.126345634460449, -0.8063169121742249, -0.5920382142066956, -0.30074068903923035, -0.9165663719177246, -1.1941300630569458, -0.7835727334022522, -0.9454358220100403, -2.216958999633789, -0.35410380363464355, -1.1132500171661377, -0.9322471618652344, -1.8148136138916016, -0.46480903029441833, -1.1891746520996094, -0.9074519872665405, -0.7330700159072876, -0.5772975087165833, -1.163406252861023, -1.8879363536834717, -2.216958999633789, -0.7863755822181702, -0.7421989440917969, -2.0520317554473877, -1.806744933128357, -0.6003303527832031, -1.0925278663635254, -0.8917769193649292, -0.3870392441749573, -1.7981064319610596, -2.216958999633789, -0.48670947551727295, -0.49116307497024536, -1.4699664115905762, -1.2242560386657715, -1.3406928777694702, -0.8409848213195801, -1.5559371709823608, -2.216958999633789, -0.6751010417938232, 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{"epoch": 135, "f_star": 1.5909485816955566, "n_oracle_calls": 16864, "epoch_fa_scores": [-0.5976930856704712, -0.637637197971344, -1.8395746946334839, -1.0370615720748901, -0.11150243878364563, -0.7250269651412964, -0.400937020778656, -0.28550466895103455, -1.7376534938812256, -0.4995388686656952, -1.2610869407653809, -1.5837733745574951, -1.6782336235046387, -0.7062430381774902, -1.6561249494552612, -1.7756943702697754, -1.4518533945083618, -1.8101032972335815, -1.4256315231323242, -1.1321213245391846, -0.48008501529693604, -0.6721248030662537, -0.786240816116333, -0.24392695724964142, -1.4977673292160034, -2.5206708908081055, -1.4490100145339966, -0.8782976865768433, -0.8780513405799866, -0.7608615756034851, -1.8032158613204956, -1.6551650762557983, -1.9767149686813354, -1.750192642211914, -1.8714872598648071, -1.8609185218811035, -1.5393985509872437, -1.3702343702316284, -1.8869657516479492, -1.6496094465255737, -0.4173358976840973, -0.7327837347984314, -0.3780645430088043, 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"elapsed_sec": 38.516}
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{"epoch": 138, "f_star": 1.5909485816955566, "n_oracle_calls": 17236, "epoch_fa_scores": [-0.7354830503463745, -0.8607536554336548, -0.537596583366394, -0.4015634059906006, -0.5879546999931335, -1.2069443464279175, -0.941617488861084, -0.02636222541332245, -1.55189049243927, -1.2578160762786865, -0.6010173559188843, -0.8707680702209473, -1.9735255241394043, -0.8465598821640015, -0.5630266666412354, -0.9129250049591064, -0.23421193659305573, -0.6041706800460815, -1.2370927333831787, -0.7184418439865112, -1.1671817302703857, -0.3783407211303711, -1.074063777923584, -0.43661949038505554, -1.155959129333496, -0.69562166929245, -0.542261004447937, -1.7339071035385132, 0.1475333273410797, -0.7038149833679199, -0.7472871541976929, -0.5642150044441223, -0.1264064908027649, -1.119199275970459, -0.6796110272407532, -1.3747856616973877, -1.1287983655929565, -1.684946060180664, -0.7266383767127991, -0.7434903979301453, -0.6704725027084351, -0.21720890700817108, -0.6601710915565491, 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{"epoch": 139, "f_star": 1.5909485816955566, "n_oracle_calls": 17360, "epoch_fa_scores": [-0.8658319115638733, -0.7880991101264954, -0.73738032579422, -0.7799090147018433, -1.126822829246521, -0.6944499015808105, -0.9138158559799194, -0.6195295453071594, -0.8713394403457642, -0.8237060904502869, -1.0048670768737793, -1.0892515182495117, -0.8247622847557068, -0.7344996333122253, -0.4539368748664856, -0.8414790630340576, -0.8750384449958801, -5.0, -0.8610149025917053, -0.855691134929657, -0.9992014765739441, -1.2790695428848267, -0.5710915327072144, -0.9062668681144714, -1.097328543663025, -1.6934363842010498, -0.8028079867362976, -0.7517647743225098, -0.700673520565033, -0.9629697799682617, -0.8891977071762085, -0.991480827331543, -0.7702813148498535, -1.4621987342834473, -1.712937831878662, -1.1070213317871094, -0.8881872892379761, -0.5037611722946167, -1.163825511932373, -0.35766497254371643, -0.6073494553565979, -0.7811471223831177, -0.9149500131607056, -0.18387165665626526, 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{"epoch": 144, "f_star": 1.5909485816955566, "n_oracle_calls": 17980, "epoch_fa_scores": [-0.7115914225578308, -0.7392508387565613, -1.1842024326324463, -1.1778746843338013, -1.3664884567260742, -0.8486374020576477, -1.0548261404037476, -0.13065962493419647, -0.9272099137306213, -0.48826196789741516, -1.0360692739486694, -0.5743905305862427, -0.7097992300987244, -0.3507905900478363, -0.7892462015151978, -0.34968188405036926, -1.4819772243499756, -0.5145929455757141, -0.1752634048461914, -0.7678971886634827, -1.0640028715133667, -1.209082841873169, -1.6500531435012817, -1.293592929840088, -1.19193696975708, -0.5535059571266174, -1.6922385692596436, -0.7376989722251892, -1.174281358718872, -1.0272204875946045, -1.131908893585205, -1.5429185628890991, -0.6657043099403381, -1.9970420598983765, -0.5365764498710632, -0.49349263310432434, -1.8645951747894287, -1.0976003408432007, -1.7139887809753418, -1.1328129768371582, -1.0675595998764038, -0.31480541825294495, -0.6263848543167114, 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"Cc1nnc(CNC(=O)Cc2ccc(Cl)c(S)c2)s1", "CC1CC[NH+](CCC(=O)NCc2ccc(Cl)cc2Cl)CC1"], "t_gen": 32.713, "t_surrogate": 0.0, "t_oracle": 32.713, "t_ddpp": 4.044, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3700, "cumulative_ddpp_steps": 7400, "wall_sec": 5898.507, "elapsed_sec": 36.756}
{"epoch": 148, "f_star": 1.5909485816955566, "n_oracle_calls": 18476, "epoch_fa_scores": [-0.7139961123466492, -1.8454102277755737, -0.7865689992904663, -0.6413546800613403, -0.8195161819458008, -0.8384807109832764, -1.5032848119735718, -0.5631356239318848, -0.8878891468048096, -0.9846532344818115, -0.4787382185459137, -1.342391848564148, -1.3512650728225708, -0.7910553812980652, -1.4042162895202637, -1.679128885269165, -0.6405767202377319, -1.1771903038024902, -0.7897935509681702, -0.4320022165775299, -0.9679456353187561, -1.1810176372528076, -0.6979860067367554, -0.4228074848651886, -0.7744582295417786, -0.5874685645103455, -0.6962285041809082, -0.8760274648666382, -0.8870909214019775, -0.4736667275428772, -0.8274532556533813, -0.6002076864242554, -1.6389459371566772, -0.44040775299072266, -0.8279247283935547, -0.5083887577056885, -0.8412703275680542, -0.9526572227478027, -1.0599894523620605, -0.6957963109016418, -1.2579236030578613, -0.8578261733055115, -0.7290220856666565, 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{"epoch": 149, "f_star": 1.5909485816955566, "n_oracle_calls": 18600, "epoch_fa_scores": [-0.5822716355323792, -0.8345984816551208, -1.0740245580673218, -1.0546562671661377, -0.7821627855300903, -0.874541699886322, -1.1161284446716309, -0.660999059677124, -1.2301151752471924, -0.6538317203521729, -0.534244179725647, -1.5074750185012817, -0.9404023885726929, -1.3407081365585327, -0.35788339376449585, -0.7607442140579224, -0.7316199541091919, -0.7369393706321716, -0.21866118907928467, -0.9780482649803162, -0.44405877590179443, -0.6091733574867249, -1.1922943592071533, -1.158123254776001, -1.0922002792358398, -0.9094030857086182, -1.2142970561981201, -0.963405191898346, -0.7272937893867493, -0.38453012704849243, -0.5901975035667419, -0.556817889213562, -0.3685845136642456, -0.7221276760101318, 0.18376372754573822, -0.3308623433113098, -0.5274145603179932, -0.7472795248031616, -1.1230075359344482, -1.1103556156158447, -0.6033581495285034, -0.6957444548606873, -0.5956733822822571, 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{"epoch": 153, "f_star": 1.5909485816955566, "n_oracle_calls": 19096, "epoch_fa_scores": [-0.7997841835021973, -1.8686259984970093, -0.7527890205383301, -1.2288419008255005, -0.8312184810638428, -0.5836614370346069, -0.7033851146697998, -0.37666910886764526, -0.7498325109481812, -0.06782945990562439, -0.7651757001876831, -0.6011591553688049, -0.9883795976638794, -0.6173318028450012, -1.753400206565857, -1.9313695430755615, -0.5739693641662598, -0.4850647747516632, -1.1878029108047485, -1.7780749797821045, -0.6996304392814636, -1.667831540107727, -0.8170953989028931, -1.4340277910232544, -0.3754776418209076, -0.9426038265228271, -0.4356618821620941, -0.637923538684845, -2.0129199028015137, -0.7159641981124878, -0.6253153085708618, -0.8204857707023621, -0.7211394309997559, -0.47359171509742737, -1.280945062637329, -0.6972751617431641, -0.22752107679843903, -0.5547751188278198, -0.8812749981880188, -1.926376223564148, -0.7235104441642761, -0.5352301597595215, -1.8963416814804077, 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{"epoch": 156, "f_star": 1.5909485816955566, "n_oracle_calls": 19468, "epoch_fa_scores": [-1.252341628074646, -1.7200533151626587, -1.6955314874649048, -2.1116302013397217, -1.5213631391525269, -0.42571863532066345, -0.8465682864189148, -0.7184511423110962, -1.6289962530136108, -1.644450068473816, -1.7709598541259766, -0.8249460458755493, -2.216959238052368, -1.2746286392211914, -0.7720617055892944, -0.9988999366760254, -2.043943405151367, -1.7407644987106323, -0.79303377866745, -2.043943405151367, -0.6596238017082214, -2.216958999633789, -1.2336210012435913, -1.987434983253479, -1.9104492664337158, -1.6573078632354736, -2.5206708908081055, -0.7718265652656555, -1.4373966455459595, -2.085116386413574, -1.8714865446090698, -1.6876354217529297, -1.7234082221984863, -1.746290922164917, -1.807913064956665, -1.3069344758987427, -1.0881685018539429, -1.6943689584732056, -1.9742648601531982, -2.042752265930176, -2.2790355682373047, -1.8682209253311157, -2.043942451477051, -1.975143551826477, 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"elapsed_sec": 38.729}
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"elapsed_sec": 37.433}
{"epoch": 159, "f_star": 1.5909485816955566, "n_oracle_calls": 19840, "epoch_fa_scores": [-0.7638302445411682, -1.116204857826233, -1.4903780221939087, -1.925024390220642, -0.5569400787353516, -1.2433851957321167, -1.0760480165481567, -2.043943166732788, -0.36965855956077576, -0.7831386923789978, -1.5652921199798584, -1.7664662599563599, -1.5654290914535522, -0.7921505570411682, -0.7087284326553345, -0.6881905794143677, -0.6156923770904541, -1.1312296390533447, -2.04394268989563, -1.595304250717163, -0.7410237193107605, -0.9088097810745239, -0.7653746008872986, -0.640227198600769, -0.35404208302497864, -0.36683276295661926, -0.8144205808639526, -0.3512341380119324, -0.30579251050949097, -0.648459255695343, -0.9862686395645142, -0.7922542095184326, -0.3617025315761566, -0.82847660779953, 0.06403658539056778, 0.25753310322761536, -0.5634106993675232, -0.02416149713099003, -0.5650394558906555, -0.562586784362793, -0.8059811592102051, -1.454390048980713, -0.6812108755111694, 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"t_ddpp": 3.968, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4000, "cumulative_ddpp_steps": 8000, "wall_sec": 6342.084, "elapsed_sec": 37.181}
{"epoch": 160, "f_star": 1.5909485816955566, "n_oracle_calls": 19964, "epoch_fa_scores": [-0.5582623481750488, -0.6266236901283264, -1.5701920986175537, -1.0846717357635498, -2.043943166732788, -0.2516581416130066, -0.6424267292022705, -0.7924632430076599, -0.7663383483886719, -1.9141464233398438, -0.8370176553726196, -0.192244753241539, -0.9846543669700623, -2.043943405151367, -0.546486496925354, -0.7903541922569275, -0.10092107206583023, -1.3359452486038208, -2.2314414978027344, -1.449074149131775, -2.043943166732788, -1.6033812761306763, -1.116112470626831, -0.7173494100570679, -0.9310411810874939, -1.517311453819275, -1.995087742805481, -1.691794991493225, -0.8570139408111572, -0.6656430959701538, -0.9694374799728394, -1.1359208822250366, -1.8569473028182983, -2.2315585613250732, 0.14323142170906067, 0.1513281613588333, -0.4165216088294983, -0.3872801661491394, 0.29868024587631226, -1.6880985498428345, -0.8011748790740967, -1.2229959964752197, -0.37369993329048157, 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{"epoch": 164, "f_star": 1.5909485816955566, "n_oracle_calls": 20460, "epoch_fa_scores": [-0.6319571733474731, -0.6174951791763306, -0.3856552243232727, -0.9035435914993286, -0.9599401354789734, -1.1846836805343628, -1.0237175226211548, -0.7356732487678528, -0.724818229675293, -1.0169901847839355, -0.34528782963752747, -0.8359001874923706, -0.7675230503082275, -0.4982227087020874, -1.19475257396698, -0.7260672450065613, -2.216959238052368, -1.533839464187622, -0.5890425443649292, -1.3610440492630005, -0.7088349461555481, -0.7324614524841309, -0.883133590221405, -0.6492802500724792, -1.0048439502716064, -1.7524904012680054, -0.5618600845336914, -0.2724449634552002, -0.5759422779083252, -1.026540756225586, -0.9669520854949951, -0.47884225845336914, -1.0862268209457397, -0.6625412106513977, -1.9499715566635132, -2.216959238052368, -0.7977215051651001, -0.629318356513977, -0.5410941243171692, -0.5146639347076416, -0.5348029136657715, -1.2302273511886597, -0.7259947657585144, 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{"epoch": 169, "f_star": 1.5909485816955566, "n_oracle_calls": 21080, "epoch_fa_scores": [-1.695171594619751, -1.031718134880066, -1.3393150568008423, -0.7823032736778259, -1.282520055770874, -1.773535132408142, -0.6762497425079346, -0.8042998909950256, -0.8128530979156494, -0.208253413438797, -1.3216685056686401, -1.0331414937973022, -0.593721866607666, -1.0336145162582397, -0.5966675281524658, -0.9196966290473938, -0.6379536986351013, -1.0098466873168945, -0.4158405363559723, -1.0945757627487183, -0.25091633200645447, -0.969963014125824, -0.5096118450164795, -0.7813679575920105, -1.7580180168151855, -1.7873059511184692, -0.7849608063697815, -0.5384202599525452, -0.7779365181922913, -1.1258647441864014, -0.9435577988624573, -0.4784051477909088, -0.9898820519447327, -1.269311785697937, -0.307725191116333, -1.0124335289001465, -0.5812208652496338, -0.8218826651573181, -0.8979685306549072, -0.43800088763237, -0.6109656095504761, -1.1589335203170776, -0.8106491565704346, 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{"epoch": 173, "f_star": 1.5909485816955566, "n_oracle_calls": 21576, "epoch_fa_scores": [-1.7921093702316284, -1.6708354949951172, -0.8511295914649963, -1.911352276802063, -1.2320679426193237, -1.1053074598312378, -0.4052645266056061, -0.6430886387825012, -0.8440513014793396, -0.7985275983810425, -1.8629151582717896, -0.7874619364738464, -0.9372338652610779, -1.1605781316757202, -1.7142006158828735, -2.043943405151367, -0.9339444041252136, -0.5023156404495239, -1.6005569696426392, -1.871487021446228, -0.9134228825569153, -1.1308337450027466, -1.6386362314224243, -1.0343447923660278, -0.8476078510284424, -0.8808718323707581, -1.3481426239013672, -0.8554537296295166, -0.5310124158859253, -0.9558151364326477, -1.6118413209915161, -1.0433930158615112, -1.6041195392608643, -0.928866446018219, -0.5868416428565979, -1.703734040260315, -1.5190229415893555, -1.472559928894043, -1.2360894680023193, -0.9116482138633728, -1.9774751663208008, -1.0559265613555908, -1.3651102781295776, 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