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{"epoch": 2, "f_star": -0.433676153421402, "n_oracle_calls": 372, "epoch_fa_scores": [-0.9997230768203735, -1.2688541412353516, -1.3483206033706665, -1.3884923458099365, -1.1504486799240112, -1.5558907985687256, -1.0912564992904663, -1.3934825658798218, -1.2905274629592896, -1.076387882232666, -1.5688997507095337, -1.1434283256530762, -0.996332585811615, -1.454558253288269, -1.1854718923568726, -1.1234323978424072, -1.190508484840393, -1.381910800933838, -1.4960567951202393, -1.094088077545166, -1.0608901977539062, -1.165590524673462, -1.0898656845092773, -1.5137840509414673, -1.5678675174713135, -1.622771978378296, -1.0554615259170532, -0.7237205505371094, -1.2687760591506958, -1.0502188205718994, -1.1047613620758057, -1.4527134895324707, -1.6904680728912354, -1.3566060066223145, -1.1009235382080078, -1.0232239961624146, -1.2112685441970825, -1.148047685623169, -1.1296700239181519, -1.2783689498901367, -1.1200132369995117, -0.9514642953872681, -1.1715091466903687, -1.1134774684906006, 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"CC(CC(=N)O)Nc1ccc(Oc2ccc(F)cc2)cc1"], "t_gen": 46.884, "t_surrogate": 0.0, "t_oracle": 46.884, "t_ddpp": 5.143, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 75, "cumulative_ddpp_steps": 150, "wall_sec": 150.7, "elapsed_sec": 52.027}
{"epoch": 3, "f_star": -0.433676153421402, "n_oracle_calls": 496, "epoch_fa_scores": [-1.2463799715042114, -1.5149152278900146, -1.6296128034591675, -1.237748146057129, -1.065407633781433, -0.850013256072998, -0.9499556422233582, -1.3044792413711548, -0.8656670451164246, -1.1525887250900269, -1.2543760538101196, -0.9364747405052185, -1.0755596160888672, -1.4959943294525146, -1.6632949113845825, -1.38640296459198, -0.9982395172119141, -1.1816620826721191, -1.6653200387954712, -1.2677491903305054, -1.6708717346191406, -0.9766930341720581, -1.0057662725448608, -0.9461703896522522, -1.0527052879333496, -0.9026058912277222, -1.3095319271087646, -1.0775249004364014, -1.2403661012649536, -1.3716260194778442, -1.2414318323135376, -2.0145394802093506, -0.998322606086731, -0.5810660719871521, -1.3675620555877686, -1.5817298889160156, -1.0763849020004272, -1.6397756338119507, -1.0273900032043457, -1.3955460786819458, -1.0444703102111816, -1.8871749639511108, -1.407684326171875, 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{"epoch": 7, "f_star": -0.16446805000305176, "n_oracle_calls": 992, "epoch_fa_scores": [-0.8924697041511536, -0.9024348855018616, -0.8684314489364624, -0.8111167550086975, -1.1411595344543457, -1.1614980697631836, -1.0674564838409424, -1.386014699935913, -0.41470766067504883, -0.9950941205024719, -0.7646164894104004, -1.1949704885482788, -0.9250662922859192, -1.5323666334152222, -1.5006518363952637, -0.9119639992713928, -0.9826213717460632, -1.6317585706710815, -0.7454806566238403, -1.0651179552078247, -0.6874284744262695, -0.7513309121131897, -1.1936149597167969, -1.0236668586730957, -1.1053471565246582, -1.1102625131607056, -0.7933266758918762, -0.8023577928543091, -1.3909425735473633, -1.3579373359680176, -0.6874022483825684, -1.2191914319992065, -1.1132323741912842, -1.314503788948059, -0.9829907417297363, -0.6033053994178772, -1.0210767984390259, -0.8843566179275513, -0.9431896209716797, -1.0556752681732178, -0.9757357835769653, -0.5801896452903748, -0.9870831966400146, 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{"epoch": 8, "f_star": -0.16446805000305176, "n_oracle_calls": 1116, "epoch_fa_scores": [-1.338919758796692, -1.7240971326828003, -1.2817364931106567, -0.9198896288871765, -1.5351388454437256, -1.4212274551391602, -0.929119884967804, -0.988065779209137, -1.1707547903060913, -0.9187626838684082, -1.3631923198699951, -1.0389471054077148, -0.6839241981506348, -0.968073308467865, -1.1996642351150513, -1.0808297395706177, -0.8001441955566406, -0.7935605049133301, -0.8065709471702576, -0.9764479398727417, -1.0615445375442505, -1.3458448648452759, -0.9912176728248596, -0.792722225189209, -1.1260342597961426, -0.7296766042709351, -1.1054600477218628, -0.9274514317512512, -0.9743523597717285, -1.2301640510559082, -1.5549678802490234, -0.97320955991745, -0.996627688407898, -0.694979727268219, -1.005918264389038, -1.1665937900543213, -1.0375686883926392, -1.0985394716262817, -1.2940666675567627, -0.6651991605758667, -1.6121941804885864, -0.7487950921058655, -1.2257198095321655, 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"O=C(Nc1nnc(-c2ccccc2)s1)c1ccn2nnnc2c1"], "t_gen": 45.933, "t_surrogate": 0.0, "t_oracle": 45.933, "t_ddpp": 5.9, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 325, "cumulative_ddpp_steps": 650, "wall_sec": 654.834, "elapsed_sec": 51.833}
{"epoch": 13, "f_star": 0.0349922738969326, "n_oracle_calls": 1736, "epoch_fa_scores": [-0.797736644744873, -1.0070785284042358, -1.63100266456604, -1.0447728633880615, -1.6553192138671875, -0.9974848628044128, -0.8821492195129395, -1.166334867477417, -1.3701200485229492, -0.9814436435699463, -0.7664057612419128, -0.9439561367034912, -1.0779328346252441, -0.7836368083953857, -0.9523234963417053, -1.2844245433807373, -1.0086286067962646, -1.141113519668579, -1.1559785604476929, -0.3444291949272156, -0.5961074233055115, -0.8811572790145874, -0.6637475490570068, -0.27454936504364014, -0.6422032117843628, -0.6726093888282776, -0.6108400225639343, -0.8449224233627319, -0.8949092626571655, -1.5416613817214966, -0.9037666916847229, -1.2488783597946167, -1.1696341037750244, -0.9465352296829224, -0.9863957166671753, -0.7747073173522949, -1.1362050771713257, -1.083823323249817, -1.209352731704712, -1.4826585054397583, -0.2614491283893585, -0.8534737825393677, -1.2096784114837646, 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{"epoch": 14, "f_star": 0.0349922738969326, "n_oracle_calls": 1860, "epoch_fa_scores": [-0.9756804704666138, -0.77979975938797, -0.852719247341156, -1.4151448011398315, -0.6720560789108276, -1.4770926237106323, -0.9754499197006226, -1.0253764390945435, -1.4206598997116089, -0.9450634121894836, -0.9661585688591003, -0.4565158486366272, -0.8225452899932861, -1.0607231855392456, -0.25539901852607727, -0.8975034952163696, -1.405394196510315, -0.9966718554496765, -1.5915714502334595, -0.7184111475944519, -0.5985604524612427, -1.0409183502197266, -0.19224588572978973, -0.9408223032951355, -1.1240260601043701, -1.0377368927001953, -0.5709370374679565, -0.7834475040435791, -1.3926727771759033, -0.9245193004608154, -1.1237587928771973, -0.7587622404098511, -1.6694705486297607, -0.8627302646636963, -0.7289296984672546, -0.9978888630867004, -1.463117241859436, -0.8542795181274414, -0.7783387303352356, -0.8068768978118896, -0.7833002209663391, -1.042887568473816, -0.9511308073997498, 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{"epoch": 15, "f_star": 0.22240816056728363, "n_oracle_calls": 1984, "epoch_fa_scores": [-1.0674022436141968, -1.1966495513916016, -1.0483176708221436, -0.5664160251617432, -1.3254305124282837, -1.2528530359268188, -0.7149527072906494, -1.52312171459198, -0.8691011667251587, -0.10653378069400787, -1.3791743516921997, -1.3748779296875, -1.0720235109329224, -1.1642342805862427, -0.9467313289642334, -0.9776033759117126, -1.079911708831787, -0.316016286611557, -0.9445459842681885, -1.5102899074554443, -1.0094883441925049, -1.0708872079849243, -1.0476648807525635, -0.36929377913475037, -1.2351855039596558, -0.943400502204895, -0.7508543729782104, -0.9815102219581604, -1.0092206001281738, -1.0387601852416992, -1.169561743736267, -1.0411871671676636, -0.9125966429710388, -0.8186401724815369, -0.7634825706481934, -0.5908347964286804, -0.3569788932800293, -0.6103516221046448, -0.6543505787849426, -0.3490909934043884, -0.17615224421024323, -0.3203136622905731, -0.24121294915676117, 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{"epoch": 18, "f_star": 0.22240816056728363, "n_oracle_calls": 2356, "epoch_fa_scores": [-1.2689577341079712, -0.9493929743766785, -1.207492470741272, -0.8529359698295593, -0.9672223329544067, -0.7536107897758484, -0.5771105885505676, -0.825503945350647, -0.6437929272651672, -1.562963843345642, -1.0217076539993286, -0.9046694040298462, -1.228448510169983, -1.3312911987304688, -0.6003910899162292, -0.38163265585899353, -0.9824104309082031, -1.117511510848999, -0.370326429605484, -0.8637612462043762, -0.6337225437164307, -0.7984721064567566, -0.8552131652832031, -1.0183278322219849, -1.1143832206726074, -1.1834583282470703, -1.1468064785003662, -1.0567282438278198, -0.7152615189552307, -1.0662715435028076, -0.4307315945625305, -0.4032030403614044, -0.9047344326972961, -0.32429739832878113, -0.5025025010108948, -0.899795651435852, -0.4603509306907654, -0.9759927988052368, -1.1550575494766235, -0.9874307513237, -1.1914445161819458, -1.469123125076294, -0.9694886207580566, 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"O=C(c1c(F)cc(F)cc1F)N1CCN(c2ccc(F)cc2)CC1", "O=C(N[C@H]1CCCN(c2ccc(F)cn2)C1)c1cccnc1F", "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cnsc2)CC1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)nn3)CC2)cc1", "Cn1ncc(NC(=O)c2ccns2)c1-c1ccc(F)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cnc2ccccn12", "O=C(NCc1ncc2c(n1)CCCC2)c1cccc(F)c1", "Cc1nnc(-c2nnc(NC(=O)c3ccc(F)cc3)s2)s1", "Fc1ccc(-c2ccnc(CNc3ccc(Cl)cc3)n2)cc1", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3)CC2)c(Cl)n1", "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Cc1ccccc1)N1CCN(C(=O)c2cnsn2)CC1", "Cc1ccc(C(=O)N2CCC(Oc3ccccc3)CC2)c(Cl)n1", "CN(C)c1cccc(NC(=O)c2ccc3c(c2)CCO3)c1", "Cc1ccc(CNC(=O)c2cc3ccc(F)cc3[nH]2)cn1", "O=C(NC1CC(F)(F)C1)c1ccn(CC(F)(F)F)n1", "Cn1cc(C(=O)Nc2nnc(-c3cccc(F)c3)s2)cn1", "O=C(c1ccc(F)cc1)N1CCc2nc(-c3ccc(F)cc3)nnc2C1", "O=C(c1cccnc1)N1CCN(CC(O)c2ccccc2)CC1", "Cc1ccc(-c2nnc(NC(=O)c3csc(C)n3)s2)cc1", "O=C(NC[C@@H](O)c1ccc(F)c(F)c1)c1ccc(F)nc1", "O=C(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1", "CS(=O)(=O)[C@H]1CCCN(C(=O)C2CCN(c3ccccc3)CC2)C1", "Fc1ccc(C[NH2+]C2CCN(c3ccc(F)cc3)CC2)cc1", "CNC(=O)C(=O)N1CCC[C@@H](C)C1", "Fc1ccc(N2CCC(NCc3ccc(Br)cc3)CC2)cc1", "Nc1ccc(CNc2cnc(-c3ccc(F)cc3)cn2)cc1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccsc2)CC1", "O=C(NC1CC(c2ccc(F)cc2)C1)c1ccc(Cl)nn1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2nccs2)CC1", "Nc1ccc2nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)ccc2c1", "O=C(c1ccc2c(c1)OCO2)N1CCC(c2nc3ccccc3o2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "O=C(c1ccc(F)cc1)N1CCNCC1", "O=C(c1ccc(O)cn1)N1CCN(c2nc(O)c3ccccc3n2)CC1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n1", "Cn1cc(NC(=O)c2nncs2)c(-c2ccc(F)cc2)n1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccsn2)CC1", "Cc1ccc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)ccc2c1", "CC(O)=Nc1cccc(N2CCN(C(=O)c3cccc(O)c3)CC2)c1", "O=C([C@H]1COc2cc(F)ccc2O1)N1CCN(c2ccc(F)cc2)CC1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cs1", "Cn1cc(C(=O)N[C@H]2CCC[C@@H]2c2ccc(F)cc2)cn1", "O=C(Nc1nnc(-c2cccc(F)c2)s1)c1cc(Br)cs1", "O=C([O-])c1ccc(NC(=O)[C@H]2CCc3ccccc3C2)cc1", "O=C(N[C@H]1CCCCC1=O)c1ccc(C(F)(F)F)cc1", "O=C(NCc1nc2ccccc2s1)c1cnc2ccccc2n1", "Cn1nnc2ccc(C(=O)NCc3ccc(F)cn3)cc21", "Fc1ccc(CNc2ncc(-c3ccc(F)cc3)cn2)cc1", "Cn1cc(C(=O)Nc2ccc(-n3cc(Br)cn3)cc2)cn1"], "t_gen": 50.518, "t_surrogate": 0.0, "t_oracle": 50.518, "t_ddpp": 6.091, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 475, "cumulative_ddpp_steps": 950, "wall_sec": 1015.504, "elapsed_sec": 56.609}
{"epoch": 19, "f_star": 0.22240816056728363, "n_oracle_calls": 2480, "epoch_fa_scores": [-1.1048836708068848, -1.9874937534332275, -0.9065034985542297, -1.0273826122283936, -0.9148487448692322, -0.9418306946754456, -0.8358262181282043, -0.995931088924408, -1.1438531875610352, -1.2655913829803467, -1.3525893688201904, -1.4116696119308472, -0.8200112581253052, -1.3680012226104736, -0.29740363359451294, -1.1788076162338257, -1.002828598022461, -1.5312148332595825, -0.9250591397285461, -0.7956899404525757, -0.819864809513092, -0.8649970889091492, -0.9068254828453064, -0.7962621450424194, -0.8028075695037842, -0.6480538845062256, -1.0148646831512451, -1.4889554977416992, -0.7596991658210754, -1.4049909114837646, -1.022909164428711, -0.9422118663787842, -0.9582552909851074, -0.8890346884727478, -1.1280099153518677, -0.8354848027229309, -0.9768990874290466, -0.9263589978218079, -0.8150680661201477, -0.6691924333572388, -1.1138159036636353, -1.3365994691848755, -0.9798363447189331, 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{"epoch": 24, "f_star": 0.22240816056728363, "n_oracle_calls": 3100, "epoch_fa_scores": [-1.3253755569458008, -1.5286200046539307, -1.516395092010498, -1.459992527961731, -1.1415213346481323, -0.9799143075942993, -1.0104433298110962, -0.6653621196746826, -0.8439659476280212, -0.994117796421051, -1.1286691427230835, -0.7276764512062073, -1.3772202730178833, -1.860387921333313, -1.0699604749679565, -1.0863890647888184, -0.8781771063804626, -1.0978529453277588, -0.7213683724403381, -1.2214852571487427, -1.1265653371810913, -0.590903639793396, -0.869740903377533, -1.3806383609771729, -0.6581714749336243, -1.1065131425857544, -1.1285436153411865, -0.978197455406189, -0.7616965770721436, -5.0, -1.1363160610198975, -1.5759621858596802, -1.4559181928634644, -0.8282685279846191, -1.6168224811553955, -0.6495733857154846, -0.8628299832344055, -1.0425903797149658, -0.8415489196777344, -0.7196381092071533, -0.7157717943191528, -0.8765832185745239, -1.4069736003875732, -0.766891360282898, 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{"epoch": 25, "f_star": 0.22240816056728363, "n_oracle_calls": 3224, "epoch_fa_scores": [-1.2598322629928589, -0.6751698851585388, -0.7886025309562683, -0.6805344223976135, -0.9863319993019104, -1.0306668281555176, -0.9276639223098755, -0.8231621384620667, -1.0746041536331177, -1.372187614440918, -1.4272093772888184, -0.9356931447982788, -0.8328196406364441, -0.8112911581993103, -1.175558090209961, -0.7660548686981201, -0.580254077911377, -1.1643056869506836, -0.7299299836158752, -0.9250667691230774, -0.9641398191452026, -0.867311418056488, -1.258441686630249, -1.4878860712051392, -1.1718641519546509, -1.373050570487976, -0.5778185129165649, -0.8327140212059021, -1.8653992414474487, -0.7174129486083984, -0.843107283115387, -1.1450083255767822, -1.0981370210647583, -1.083819031715393, -1.675947666168213, -1.2093251943588257, -1.0029546022415161, -1.112980604171753, -0.2667171061038971, -1.2687981128692627, -1.2743533849716187, -1.1040953397750854, -0.9179789423942566, 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{"epoch": 26, "f_star": 0.22240816056728363, "n_oracle_calls": 3348, "epoch_fa_scores": [-1.1092934608459473, -0.5682467818260193, -1.546561360359192, -1.3117284774780273, -1.197765588760376, -0.9784764647483826, -0.5194733142852783, -0.9517059922218323, -1.0845006704330444, -0.7185386419296265, -0.6702167391777039, -1.7363801002502441, -0.9333842992782593, -1.2892687320709229, -0.9687543511390686, -0.7568099498748779, -1.612004280090332, -1.3680181503295898, -1.0989633798599243, -0.7931874990463257, -0.8476681113243103, -1.303792119026184, -0.9894742369651794, -0.7089831233024597, -0.9622558951377869, -0.9872175455093384, -1.008171796798706, -0.762288510799408, -1.0358648300170898, -1.3053070306777954, -1.3134394884109497, -0.776488721370697, -1.0461817979812622, -0.9559334516525269, -0.6269807815551758, -0.8801063895225525, -1.3304415941238403, -1.1828006505966187, -1.1489338874816895, -1.0190271139144897, -0.6377400159835815, -1.1456037759780884, -1.1917312145233154, 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"Cc1cc(CNCc2ccc(F)cc2F)c2ccccc2n1"], "t_gen": 38.065, "t_surrogate": 0.0, "t_oracle": 38.065, "t_ddpp": 5.032, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 725, "cumulative_ddpp_steps": 1450, "wall_sec": 1493.846, "elapsed_sec": 43.097}
{"epoch": 29, "f_star": 0.22240816056728363, "n_oracle_calls": 3720, "epoch_fa_scores": [-1.247159719467163, -0.9816392064094543, -1.140303373336792, -1.0351026058197021, -1.2442831993103027, -2.5206708908081055, -1.0190948247909546, -0.6894831657409668, -0.9752355217933655, -1.433016300201416, -0.9072355628013611, -0.834432065486908, -0.7822936177253723, -0.9184681177139282, -1.4840764999389648, -0.9161155223846436, -0.13522523641586304, -1.3215960264205933, -0.845307469367981, -0.8725311160087585, -1.3256808519363403, -1.1327887773513794, -1.068139672279358, -1.1864702701568604, -0.7212696075439453, -0.8262283802032471, -0.8503952026367188, -1.5666300058364868, -1.5143829584121704, -0.7688790559768677, -1.2262835502624512, -1.104354739189148, -1.0672402381896973, -1.102508783340454, -0.8574868440628052, -0.46084532141685486, -1.3562287092208862, -0.46548476815223694, -0.7680789828300476, -1.0652319192886353, -1.5782486200332642, -1.114282488822937, -1.0178231000900269, 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37.907, "t_surrogate": 0.0, "t_oracle": 37.907, "t_ddpp": 4.45, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 750, "cumulative_ddpp_steps": 1500, "wall_sec": 1536.204, "elapsed_sec": 42.358}
{"epoch": 30, "f_star": 0.22240816056728363, "n_oracle_calls": 3844, "epoch_fa_scores": [-1.1888011693954468, -1.552793025970459, -1.2849996089935303, -1.0947399139404297, -1.1060338020324707, -0.8929013609886169, -1.0866907835006714, -0.7309079766273499, -1.0102694034576416, -5.0, -0.9690356254577637, -0.9843413829803467, -1.8831225633621216, -0.9376879930496216, -0.6327486038208008, -1.4116846323013306, -1.5335488319396973, -0.8291845321655273, -1.009143590927124, -0.8794968128204346, -0.8041486740112305, -1.3958659172058105, -1.0758683681488037, -0.7597010731697083, -1.1434409618377686, -1.5029244422912598, -0.8062201738357544, -1.0542354583740234, -1.111753225326538, -1.1205449104309082, -1.3558167219161987, -0.7200328707695007, -1.0971585512161255, -1.3747248649597168, -0.7250109314918518, -0.8900810480117798, -1.1024343967437744, -0.8242559432983398, -0.8970849514007568, -1.190928339958191, -1.0105596780776978, -1.9505987167358398, -1.2100074291229248, -0.9565004110336304, 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"Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(F)cc3)C2)nn1"], "t_gen": 38.489, "t_surrogate": 0.0, "t_oracle": 38.489, "t_ddpp": 5.312, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 775, "cumulative_ddpp_steps": 1550, "wall_sec": 1580.006, "elapsed_sec": 43.801}
{"epoch": 31, "f_star": 0.22240816056728363, "n_oracle_calls": 3968, "epoch_fa_scores": [-1.228113055229187, -0.8852887153625488, -1.2356812953948975, -1.5542124509811401, -0.8069144487380981, -0.8298473358154297, -1.9905941486358643, -1.0808544158935547, -1.4896013736724854, -1.2674869298934937, -1.0341912508010864, -1.4331341981887817, -1.841382384300232, -1.7406805753707886, -0.8692430257797241, -0.9903070330619812, -1.202836275100708, -1.2444651126861572, -0.8682698607444763, -1.4972769021987915, -1.0982458591461182, -1.0523967742919922, -1.410854458808899, -0.9114436507225037, -0.7392073273658752, -0.8174730539321899, -0.9293327927589417, -1.2687913179397583, -1.857500433921814, -0.8747420310974121, -1.1922687292099, -1.0193287134170532, -1.9470787048339844, -1.1395219564437866, -1.265815019607544, -1.0223891735076904, -0.8571717143058777, -1.178093433380127, -1.7044627666473389, -0.7660463452339172, -0.07512925565242767, -0.9531968832015991, -0.8434330224990845, 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"cumulative_diffusion_passes": 825, "cumulative_ddpp_steps": 1650, "wall_sec": 1666.38, "elapsed_sec": 43.118}
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{"epoch": 35, "f_star": 0.22240816056728363, "n_oracle_calls": 4464, "epoch_fa_scores": [-0.35130977630615234, -1.0194448232650757, -1.501116156578064, -1.6807490587234497, -0.5674158334732056, -1.0393892526626587, -0.9466588497161865, -1.0299173593521118, -1.134751319885254, -0.8789171576499939, -0.7878754734992981, -1.0422248840332031, -0.7443217039108276, -0.950528621673584, -1.0951542854309082, -1.3665459156036377, -0.8778094053268433, -0.9459754228591919, -0.985004186630249, -0.41905465722084045, -0.8094614744186401, -0.8370288610458374, -1.274763584136963, -1.259333848953247, -1.905855417251587, -0.6900712847709656, -0.7033700346946716, -0.9655918478965759, -1.2872310876846313, -0.7515310645103455, -1.2501511573791504, -0.39831334352493286, -0.696719229221344, -1.0042399168014526, -1.0095635652542114, -1.0373637676239014, -0.7037460803985596, -0.9297720193862915, -1.3634167909622192, -0.7232283353805542, -0.5194182395935059, -1.1939224004745483, -1.8184481859207153, 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"O=C(Nc1nnc(C2CCCCC2)s1)N1CCc2ccccc21", "Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCCC2)cc1"], "t_gen": 39.505, "t_surrogate": 0.0, "t_oracle": 39.505, "t_ddpp": 4.659, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1000, "cumulative_ddpp_steps": 2000, "wall_sec": 1979.738, "elapsed_sec": 44.164}
{"epoch": 40, "f_star": 0.5517696142196655, "n_oracle_calls": 5084, "epoch_fa_scores": [-0.6260013580322266, -1.9863018989562988, -1.6651414632797241, -0.4504205286502838, -2.0525310039520264, -1.7685461044311523, -1.9682008028030396, -0.9274919629096985, -2.5206708908081055, -1.8151497840881348, -1.4211363792419434, -1.113167643547058, -0.9389894008636475, -0.735651433467865, -1.5771180391311646, -1.0284565687179565, -0.4245414733886719, -1.6230008602142334, -0.8895342350006104, -1.091399908065796, -1.459352970123291, -0.8653028607368469, -1.114173412322998, -1.7701332569122314, -0.6827564835548401, -1.8372682332992554, -0.602207601070404, -1.4779729843139648, -1.2520990371704102, -1.0197585821151733, -1.513779878616333, -1.282278299331665, -1.0955843925476074, -1.495895504951477, -1.2804583311080933, -1.5594589710235596, -1.5335832834243774, -0.8782395720481873, -2.216959238052368, -2.216958999633789, -1.755871057510376, -1.8593463897705078, -1.4435908794403076, -1.978707194328308, 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{"epoch": 42, "f_star": 0.5517696142196655, "n_oracle_calls": 5332, "epoch_fa_scores": [-1.0552690029144287, -0.8617138266563416, -0.4630257785320282, -1.289093255996704, -0.9348044395446777, -0.9477614760398865, -0.8610221147537231, -0.8362801671028137, -0.7700739502906799, -1.082825779914856, -0.803082287311554, -0.7611372470855713, -1.2807426452636719, -1.1746087074279785, -0.9518271088600159, -1.89248788356781, -0.9568034410476685, -0.7712180018424988, -0.9797942638397217, -0.841903567314148, -0.9617317318916321, -0.7369270920753479, -1.0290207862854004, -1.3055636882781982, -1.7647768259048462, -0.8242958784103394, -0.8260655999183655, -0.6332976818084717, -0.8529554009437561, -0.7901831865310669, -0.9570272564888, -0.9709479212760925, -0.9360193014144897, -1.2821158170700073, -1.321865439414978, -0.7192699313163757, -0.7356635332107544, -0.7872506976127625, -0.5972028970718384, -1.1800297498703003, -1.773497223854065, -0.7337309122085571, -0.9951586127281189, -0.9593185186386108, 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"cumulative_diffusion_passes": 1100, "cumulative_ddpp_steps": 2200, "wall_sec": 2170.67, "elapsed_sec": 45.131}
{"epoch": 44, "f_star": 0.5517696142196655, "n_oracle_calls": 5580, "epoch_fa_scores": [-1.6337571144104004, -0.9706152677536011, -0.6917718052864075, -0.9706743359565735, -0.9959878921508789, -0.9800110459327698, -0.7985708117485046, -0.9877322316169739, -0.8928270936012268, -0.8524929881095886, -1.0450676679611206, -0.6099628806114197, -0.8923295736312866, -0.6791982054710388, -0.9295676350593567, -0.9394323229789734, -0.9792919754981995, -0.8895279765129089, -0.8755816221237183, -0.8994206786155701, -0.7820249199867249, -1.321930170059204, -0.9245819449424744, -1.7309458255767822, -0.8819952011108398, -0.6719642281532288, -1.2007957696914673, -0.9312416315078735, -1.1807081699371338, -1.2764214277267456, -0.8794580101966858, -0.581888735294342, -0.866514265537262, -0.8410700559616089, -1.0409631729125977, -5.0, -0.8430864810943604, -0.8177811503410339, -1.191444754600525, -1.3073301315307617, -0.7675645351409912, -1.180147409439087, -0.905536413192749, -0.9421932101249695, 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"cumulative_diffusion_passes": 1125, "cumulative_ddpp_steps": 2250, "wall_sec": 2214.245, "elapsed_sec": 43.575}
{"epoch": 45, "f_star": 0.5517696142196655, "n_oracle_calls": 5704, "epoch_fa_scores": [-0.8203609585762024, -0.9221271276473999, -0.8899589776992798, -0.836379885673523, -1.1230506896972656, -1.3257935047149658, -1.3102701902389526, -1.3418229818344116, -1.5187770128250122, -1.0806574821472168, -1.1631771326065063, -1.131771445274353, -0.6164357662200928, -0.8045328259468079, -0.6072890162467957, -1.0840096473693848, -1.8496311902999878, -0.9717771410942078, -0.8789867162704468, -0.3596622347831726, -0.8866875171661377, -1.0431065559387207, -0.6578565835952759, -0.7981191873550415, -1.04349684715271, -0.6500391960144043, -1.0029892921447754, -1.2907053232192993, -0.9435539841651917, -0.8476179838180542, -1.138956069946289, -5.0, -0.717343270778656, -1.477973222732544, -0.8886061906814575, -0.927952229976654, -0.7330096364021301, -1.4878610372543335, -0.9219381809234619, -0.9415435194969177, -0.9308560490608215, -1.0332430601119995, -0.9511435627937317, -0.9395696520805359, 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"t_surrogate": 0.0, "t_oracle": 41.559, "t_ddpp": 5.296, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1150, "cumulative_ddpp_steps": 2300, "wall_sec": 2261.1, "elapsed_sec": 46.855}
{"epoch": 46, "f_star": 0.5517696142196655, "n_oracle_calls": 5828, "epoch_fa_scores": [-1.0857561826705933, -0.6751064658164978, -1.1338082551956177, -0.8868849277496338, -1.1882835626602173, -1.0085585117340088, -1.2856497764587402, -0.9486727118492126, -1.3091259002685547, -1.0504443645477295, -0.49729105830192566, -0.8708676099777222, -1.1274179220199585, -1.0876580476760864, -1.3366167545318604, -1.8146557807922363, -1.2178375720977783, -0.8495028614997864, -0.8469906449317932, -0.7471106052398682, -0.8935288190841675, -1.191760778427124, -1.115517497062683, -0.8251335024833679, -0.857353925704956, -0.7914928793907166, -1.3715373277664185, -0.6313256621360779, -1.7324124574661255, -1.9995474815368652, -0.8247298002243042, -0.8893072009086609, -0.915324866771698, -1.0282654762268066, -0.8598133325576782, -1.246050238609314, -1.0339733362197876, -1.2527104616165161, -1.140660285949707, -0.6733424067497253, -1.5999600887298584, -1.1063178777694702, -0.7156573534011841, 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"Cn1nnnc1C[NH+]1CCC(Oc2ccc(F)c(F)c2)CC1"], "t_gen": 39.743, "t_surrogate": 0.0, "t_oracle": 39.743, "t_ddpp": 4.573, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1175, "cumulative_ddpp_steps": 2350, "wall_sec": 2305.417, "elapsed_sec": 44.316}
{"epoch": 47, "f_star": 0.5517696142196655, "n_oracle_calls": 5952, "epoch_fa_scores": [-1.1788840293884277, -0.7828690409660339, -0.9551446437835693, -0.9048307538032532, -0.6244279146194458, -0.5639629364013672, -0.9532365202903748, -1.2413140535354614, -0.8765890002250671, -0.9503561854362488, -0.6783255934715271, -1.1631351709365845, -1.574284553527832, -0.9731124639511108, -1.2139970064163208, -1.4584057331085205, -1.0380829572677612, -0.19327279925346375, -0.8163665533065796, -0.8980376124382019, -0.7597171068191528, -0.9469301700592041, -0.862293541431427, -0.9655728936195374, -0.6839024424552917, -0.8912229537963867, -0.6492802500724792, -0.9154424667358398, -1.4155194759368896, -1.2857993841171265, -1.3111604452133179, -1.3249402046203613, -1.3821072578430176, -1.4207875728607178, -1.5927233695983887, -1.3771926164627075, -0.3425416350364685, -0.8008906841278076, -0.45546698570251465, -1.4947484731674194, -0.8462324142456055, -1.1928820610046387, -0.8127808570861816, 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{"epoch": 50, "f_star": 0.5517696142196655, "n_oracle_calls": 6324, "epoch_fa_scores": [-1.683921217918396, -1.0842355489730835, -0.6984915137290955, -0.669170081615448, -1.6895015239715576, -0.8847447037696838, -1.0025092363357544, -0.4514092206954956, -1.0281603336334229, -1.8227403163909912, -0.929786741733551, -1.5755704641342163, -0.5972034931182861, -0.9288772940635681, -0.6632340550422668, -1.238885521888733, -0.6797978281974792, -1.7453633546829224, -1.4455389976501465, -0.7453799247741699, -0.8698604106903076, -0.759046196937561, -1.1822787523269653, -0.6978336572647095, -0.8242734670639038, -0.7281995415687561, -0.8988392949104309, -0.9418454766273499, -0.5779080986976624, -0.6613391041755676, -0.8281311988830566, -1.0120766162872314, -1.2043668031692505, -0.6647458672523499, -0.8291546106338501, -0.5816154479980469, -1.165586233139038, -1.0257333517074585, -0.911901593208313, -0.7731438875198364, -0.6159281134605408, -0.9964140057563782, -0.5120270848274231, 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"O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)SCCC(=O)N2"], "t_gen": 40.322, "t_surrogate": 0.0, "t_oracle": 40.322, "t_ddpp": 5.242, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1275, "cumulative_ddpp_steps": 2550, "wall_sec": 2491.346, "elapsed_sec": 45.564}
{"epoch": 51, "f_star": 0.5517696142196655, "n_oracle_calls": 6448, "epoch_fa_scores": [-1.3219025135040283, -0.8025228977203369, -1.056491494178772, -1.019994854927063, -0.9887973070144653, -1.1997742652893066, -1.2804478406906128, -0.845958948135376, -0.30021554231643677, -0.9409398436546326, -0.8675429224967957, -1.0369470119476318, -1.0493735074996948, -1.1033401489257812, -0.8240612149238586, -0.6795477271080017, -0.818406343460083, -0.9345908761024475, -1.2820416688919067, -0.791496992111206, -1.0638993978500366, -0.8937670588493347, -1.0499598979949951, -0.879641056060791, -1.6868993043899536, -1.2536818981170654, -0.8203656077384949, -0.7166132926940918, -1.5147125720977783, -0.6907258033752441, -0.8471313118934631, -0.8691186904907227, -0.9522958397865295, -1.296032428741455, -1.7817600965499878, -1.1053729057312012, -1.520979881286621, -0.9040884971618652, -1.1980533599853516, -1.0136122703552246, -0.880897045135498, -0.7213990092277527, -0.7223021984100342, 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"O=C(Nc1ccccn1)N1CCN(c2ncc(F)cc2F)CC1", "Cn1cc(NCc2ncccc2F)c(-c2ccc(F)cc2)n1", "O=C(Nc1ncccc1F)N1CCOC(c2ccc(F)cc2)C1", "CCOCCNc1nnc(-c2ccc(F)cc2F)s1", "CCCSc1nnc(NC(=O)c2cnc(C)s2)s1"], "t_gen": 38.568, "t_surrogate": 0.0, "t_oracle": 38.568, "t_ddpp": 4.839, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1300, "cumulative_ddpp_steps": 2600, "wall_sec": 2534.754, "elapsed_sec": 43.408}
{"epoch": 52, "f_star": 0.5517696142196655, "n_oracle_calls": 6572, "epoch_fa_scores": [-0.7880653738975525, -0.5437338948249817, -0.9037230014801025, -0.5211111903190613, -1.3998761177062988, -0.6463890075683594, -1.9539165496826172, -1.2450329065322876, -0.9725884795188904, -0.9216388463973999, -0.7316685914993286, -0.820705771446228, -0.5382491946220398, -1.4539064168930054, -5.0, -1.1403791904449463, -1.2666009664535522, -0.7145717740058899, -0.9423245191574097, -1.1475087404251099, -0.651631772518158, -1.0065417289733887, -1.1115174293518066, -1.4146413803100586, -0.6884231567382812, -0.2648916244506836, -0.8593347072601318, -0.5363873839378357, -1.0160168409347534, -0.9156932234764099, -1.5180814266204834, -1.5417814254760742, -0.665657103061676, -0.4357503056526184, -1.9995474815368652, -1.8945454359054565, -1.2872843742370605, -0.35998398065567017, -1.7360515594482422, -0.7670319080352783, -1.1413925886154175, -1.8596558570861816, -1.1109654903411865, -1.488708734512329, 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{"epoch": 57, "f_star": 0.5517696142196655, "n_oracle_calls": 7192, "epoch_fa_scores": [-1.28202486038208, -0.9539582133293152, -0.8640381097793579, -0.7842599153518677, -1.3020988702774048, -0.9487523436546326, -0.744182825088501, -0.8190758228302002, -1.811821699142456, -1.1818962097167969, -0.7640110850334167, -1.111071228981018, -0.9640592336654663, -0.7934699654579163, -0.7749913930892944, -0.5148687958717346, -0.7472596764564514, -0.578842043876648, -1.016201376914978, -0.49656233191490173, -0.7883955240249634, -0.6049830317497253, -0.869687020778656, -0.6684941649436951, -0.8590222597122192, -1.6807732582092285, -0.6414191126823425, -0.8320857286453247, -1.1644845008850098, -0.9064534902572632, -0.9738397002220154, -0.6798273921012878, -0.9969650506973267, -0.857110857963562, -0.7248146533966064, -0.24806681275367737, -0.7787427306175232, -0.9144745469093323, -0.7524175643920898, -0.5936532616615295, -1.5346729755401611, -1.5603127479553223, -0.4365076720714569, 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"O=CN1CCN(c2ccccn2)CC1", "Cc1cn(-c2ccccc2)nc1NC(=O)c1ccc2ccccc2n1", "O=C(NCc1ccc2ccccc2n1)N1CCCSc2ccccc21", "O=C(Nc1cnc(-c2ccccc2)nc1)c1cnc2ccccc2n1", "O=C(NC1CCCCC1)N1CCN(c2cnc3ccccc3n2)CC1", "O=C(Nc1ccc(N2CCSCC2)cc1)c1cnc2ccccc2n1", "O=C(Nc1cnc(-c2ccccc2)nn1)c1ccc2ccccc2n1", "O=C(Nc1ccc(-c2ccccc2)nn1)c1ccc2ccccc2n1", "C[C@@H]1CN(C=O)CC[NH+]1C1CC1", "O=C(Nc1ccc2ccccc2n1)N1CCN(c2ccccn2)CC1", "O=C(Nc1ccc2ccccc2n1)N1CCN(c2ccccn2)CC1", "O=C(NC1CCN(c2ccccn2)CC1)c1cnc2ccccc2n1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc2ccccc2n1", "O=CC1CCN(c2ccc3ccccc3n2)CC1", "O=C(NCc1nc2ccccc2s1)c1cc2cc(F)ccc2[nH]1", "O=C(NCc1nc2ccccc2s1)c1ccc2c(c1)OCCO2", "O=C(c1ccccc1)N1CCN(Cc2ccc3ccccc3n2)CC1", "O=CN1CCN(c2cnc3ccccc3n2)CC1", "Cn1nnnc1CN1CCN(C(=O)c2ccc3ccccc3n2)CC1", "O=C(NCc1ccc2ccccc2n1)c1ccc2c(c1)CCO2", "O=C1Nc2nccc(n2)N2CCN1CC2", "O=C1C(NCc2nc3ccccc3s2)CCN1C1CCCCC1", "CC1(C)CN(CC(=O)Nc2ccc(C(F)F)cc2)CCO1", "O=C(Nc1ccc(F)c(F)c1)NS(=O)(=O)N1CCCCC1", "Nc1ccc(CN2CCNCC2)cn1", "O=C(CO)NCC1CCCCC1", 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{"epoch": 62, "f_star": 0.5517696142196655, "n_oracle_calls": 7812, "epoch_fa_scores": [-0.959031343460083, -5.0, -1.1692986488342285, -0.8863694667816162, -1.723240613937378, -1.1095401048660278, -0.7729349732398987, -1.2551579475402832, -0.9095003008842468, -1.2417434453964233, -0.8598157167434692, -1.0427241325378418, -1.2752397060394287, -1.1673047542572021, -0.8372512459754944, -0.861480176448822, -0.7598830461502075, -0.6602015495300293, -0.9142063856124878, -1.021757960319519, -1.0011048316955566, -0.9095391035079956, -0.7711655497550964, -1.1167712211608887, -1.0410109758377075, -0.7553022503852844, -0.7593772411346436, -1.0104442834854126, -0.9268941283226013, -1.1349766254425049, -1.3420830965042114, -1.274659276008606, -0.7677262425422668, -1.0482146739959717, -0.8558511137962341, -0.7920456528663635, -0.8910030722618103, -0.9215778708457947, -0.7986998558044434, -0.8402712345123291, -1.153455138206482, -1.6754876375198364, -0.9464285373687744, -0.3589615225791931, 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"n_valid": 124, "cumulative_diffusion_passes": 1575, "cumulative_ddpp_steps": 3150, "wall_sec": 3052.445, "elapsed_sec": 49.352}
{"epoch": 63, "f_star": 0.5517696142196655, "n_oracle_calls": 7936, "epoch_fa_scores": [-0.8112919330596924, -1.0299036502838135, -1.1065720319747925, -1.1346880197525024, -1.244599461555481, -0.8906539678573608, -1.3310705423355103, -0.9961962699890137, -1.4405080080032349, -0.6496869325637817, -0.8840461373329163, -1.0016508102416992, -1.0413118600845337, -1.8742607831954956, -0.7053998708724976, -1.2679699659347534, -1.1381531953811646, -0.46440741419792175, -0.8719968795776367, -0.782846212387085, -1.0655189752578735, -0.6404110193252563, -0.7966068387031555, -1.250536561012268, -0.7090264558792114, -1.4132771492004395, -1.0537554025650024, -1.3164877891540527, -0.7247669696807861, -0.4538787007331848, -1.1893317699432373, -0.8746341466903687, -0.8136914968490601, -1.0204907655715942, -1.0361746549606323, -0.6180539131164551, -0.8978090882301331, -1.8603700399398804, -0.8273186683654785, -1.0981768369674683, -1.0645159482955933, -1.2856918573379517, -1.8711186647415161, 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5.705, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1600, "cumulative_ddpp_steps": 3200, "wall_sec": 3097.277, "elapsed_sec": 44.832}
{"epoch": 64, "f_star": 0.5517696142196655, "n_oracle_calls": 8060, "epoch_fa_scores": [-0.8501217365264893, -0.9339500069618225, -1.4977861642837524, -1.6806206703186035, -0.7942277193069458, -0.8500299453735352, -1.7142561674118042, -1.7619915008544922, -1.3903889656066895, -0.6408812999725342, -1.0248531103134155, -0.38638678193092346, -0.7467213869094849, -0.7441390752792358, -1.9617797136306763, -1.388517141342163, -0.5099238157272339, -1.3039036989212036, -0.8234431147575378, -1.2818934917449951, -1.8114745616912842, -0.7180074453353882, -0.952811062335968, -0.9894964098930359, -1.7800495624542236, -1.7199697494506836, -0.9439716935157776, -1.2245728969573975, -2.5206708908081055, -1.66426682472229, -1.7610136270523071, -0.3318650424480438, -0.9066468477249146, -0.9480193257331848, -0.8643212914466858, -2.088932514190674, -1.8598724603652954, -0.45046454668045044, -1.7548059225082397, -0.9163102507591248, -0.9798049926757812, -0.5081712007522583, -1.7846790552139282, 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{"epoch": 65, "f_star": 0.5517696142196655, "n_oracle_calls": 8184, "epoch_fa_scores": [-0.33547067642211914, -2.021308660507202, -0.24289071559906006, -0.8475148677825928, -1.2835793495178223, -0.2975403666496277, -1.611075520515442, -0.642366349697113, -0.93366938829422, -0.8495289087295532, -1.3024760484695435, -0.9595621228218079, -0.7876352071762085, -1.8510185480117798, -0.6216334700584412, -0.8959300518035889, -1.582545518875122, -0.8249071836471558, -0.6539338827133179, -2.5206708908081055, -1.9553347826004028, -1.1408648490905762, -0.7598056793212891, -0.9978328347206116, -0.9375706911087036, -0.4482766389846802, -1.3804421424865723, -1.6623448133468628, -0.8596643805503845, -1.7768207788467407, -1.6972399950027466, -1.9547291994094849, -0.8334150314331055, -1.068741798400879, -1.0606577396392822, -0.7057484984397888, -0.982868492603302, -0.8052200078964233, -0.47353431582450867, -1.9177321195602417, -1.8897545337677002, -0.8084033727645874, -1.323940634727478, 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{"epoch": 66, "f_star": 0.5517696142196655, "n_oracle_calls": 8308, "epoch_fa_scores": [-1.9668594598770142, -1.8976486921310425, -1.751550555229187, -1.7422291040420532, -0.6542160511016846, -1.6557143926620483, -0.6159629821777344, -0.6368342638015747, -1.566687822341919, -0.8994182348251343, -0.7827914953231812, -1.7458922863006592, -1.7188103199005127, -0.789150595664978, -1.1384961605072021, -1.7982256412506104, -0.8459190726280212, -1.950417160987854, -0.5290679335594177, -1.5048924684524536, -0.9351156949996948, -0.6207789182662964, -1.094659447669983, -2.5206708908081055, -1.0654627084732056, -1.4246735572814941, -0.941841185092926, -0.6191251873970032, -1.436347484588623, -1.372195839881897, -1.822633147239685, -1.5259289741516113, -0.749607264995575, -0.9127229452133179, -1.2966910600662231, -1.4169343709945679, -1.7358561754226685, -1.2805964946746826, -1.1269574165344238, -0.7351521849632263, -1.2795836925506592, -2.5206708908081055, -1.8304325342178345, -1.368441104888916, 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{"epoch": 70, "f_star": 0.5517696142196655, "n_oracle_calls": 8804, "epoch_fa_scores": [-2.008380174636841, -2.0372743606567383, -2.216958999633789, -1.7023487091064453, -1.9554451704025269, -0.9824467301368713, -1.9135642051696777, -1.9590994119644165, -1.3804043531417847, -1.8736937046051025, -1.9617807865142822, -0.9691487550735474, -1.8514844179153442, -2.023559093475342, -2.216959238052368, -0.4779382646083832, -0.8561956286430359, -1.8142160177230835, -1.0377769470214844, -1.5518815517425537, -1.7668808698654175, -2.5206708908081055, -0.8237376809120178, -2.5206708908081055, -2.126345634460449, -2.0966784954071045, -1.8018674850463867, -2.015742301940918, -2.0833892822265625, -1.7515543699264526, -1.6842589378356934, -1.798902988433838, -1.040469765663147, -0.9289865493774414, -1.66055166721344, -2.216959238052368, -0.945213258266449, -1.9776774644851685, -1.8342926502227783, -1.300910472869873, -1.7592881917953491, -2.216958999633789, -0.8568148016929626, -2.0744621753692627, 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3850, "wall_sec": 3665.671, "elapsed_sec": 45.657}
{"epoch": 77, "f_star": 0.5517696142196655, "n_oracle_calls": 9672, "epoch_fa_scores": [-1.4293262958526611, -0.6260421872138977, -1.0241440534591675, -0.4608563780784607, -0.8947550058364868, -1.0477300882339478, -1.3335773944854736, -0.7564918398857117, -1.005217432975769, -0.7910977602005005, -1.1174567937850952, -1.779585599899292, -1.673695683479309, -2.009185552597046, -1.0066466331481934, -1.5593570470809937, -0.5085296034812927, -1.521926999092102, -1.317782998085022, -1.5833133459091187, -0.8058016300201416, -0.5043884515762329, -0.9099990129470825, -0.42911627888679504, -0.7588040232658386, -1.2252157926559448, -0.9066974520683289, -0.34526848793029785, -0.8790927529335022, -0.9974139928817749, -0.6666784882545471, -0.6159898042678833, -1.3683217763900757, -0.8432000875473022, -1.989543080329895, -1.45432448387146, -0.744455873966217, -0.6422585248947144, -1.4628301858901978, -1.6671290397644043, -1.8119550943374634, -0.418992817401886, -0.9797228574752808, 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"t_ddpp": 5.019, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1950, "cumulative_ddpp_steps": 3900, "wall_sec": 3709.648, "elapsed_sec": 43.976}
{"epoch": 78, "f_star": 0.5517696142196655, "n_oracle_calls": 9796, "epoch_fa_scores": [-1.5099563598632812, -1.7475264072418213, -1.8852256536483765, -1.838135004043579, -0.512684166431427, -0.986405074596405, -0.9375550746917725, -0.9839125275611877, -0.7148692011833191, -1.042827844619751, -1.573603630065918, -1.94572913646698, -1.7977031469345093, -1.9777666330337524, -2.216958999633789, -1.716965913772583, -0.7985312342643738, -0.3587782382965088, -0.324393093585968, -2.0649282932281494, -0.8899154663085938, -0.2939191162586212, -1.0020184516906738, -0.8911563158035278, -1.1035058498382568, -1.7350977659225464, -0.7639213800430298, -1.5366575717926025, -1.1905030012130737, -0.677191972732544, -0.9000648260116577, -1.3876136541366577, -1.8997149467468262, -1.4172343015670776, -0.9690232872962952, -1.6781259775161743, -0.9288036227226257, -1.101995587348938, -1.9763845205307007, -1.6682615280151367, -1.7744276523590088, -1.7109146118164062, -2.140800714492798, -1.913040280342102, 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{"epoch": 81, "f_star": 0.5517696142196655, "n_oracle_calls": 10168, "epoch_fa_scores": [-1.1317912340164185, -1.8227474689483643, -1.351346492767334, -1.7005890607833862, -1.0423974990844727, -0.6587576866149902, -0.5261495113372803, -1.0040245056152344, -1.017345905303955, -0.8920076489448547, -1.0985965728759766, -0.9025087952613831, -0.8987252712249756, -2.0793488025665283, -0.9740650057792664, -1.141335368156433, -1.2558391094207764, -1.1623728275299072, -1.172900915145874, -0.6757922768592834, -1.1648409366607666, -0.664146363735199, -0.8677551746368408, -0.613620936870575, -1.0021976232528687, -0.47813695669174194, -0.8973158597946167, -1.0480057001113892, -1.2912722826004028, -1.299498200416565, -0.6662912368774414, -0.9396174550056458, -2.0618956089019775, -1.1629539728164673, -0.8726699352264404, -0.681090772151947, -0.7296210527420044, -1.1826025247573853, -0.6804097890853882, -0.9871999621391296, -0.7254285216331482, -0.7177507877349854, -5.0, -1.4988412857055664, 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"n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2050, "cumulative_ddpp_steps": 4100, "wall_sec": 3890.69, "elapsed_sec": 47.913}
{"epoch": 82, "f_star": 0.5517696142196655, "n_oracle_calls": 10292, "epoch_fa_scores": [-1.4728243350982666, -0.9395486116409302, -0.6155272126197815, -0.3749694526195526, -0.7458626627922058, -1.8348745107650757, -0.8518900871276855, -1.3020257949829102, -0.5594273805618286, -0.5334306359291077, -0.8535466194152832, -1.0211026668548584, -1.2005484104156494, -1.0530861616134644, -1.6852893829345703, -2.5206708908081055, -1.7946751117706299, -1.9684998989105225, -0.6197434663772583, -1.0805553197860718, -0.8688321709632874, -0.9231502413749695, -1.996878981590271, -1.7821846008300781, -0.7552517652511597, -1.4676774740219116, -1.063537836074829, -0.7081775069236755, -0.862239420413971, -0.9431117177009583, -1.7152695655822754, -1.9263755083084106, -0.9046978950500488, -1.1119548082351685, -0.5468059778213501, -1.8936048746109009, -0.9688193798065186, -1.4909876585006714, -0.8800749778747559, -0.6287885308265686, -0.7450594305992126, -0.8185343146324158, -0.8205416798591614, 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"n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2150, "cumulative_ddpp_steps": 4300, "wall_sec": 4099.793, "elapsed_sec": 67.395}
{"epoch": 86, "f_star": 0.5517696142196655, "n_oracle_calls": 10788, "epoch_fa_scores": [-0.9322404265403748, -0.5429268479347229, -0.00014398411440197378, -0.7592391967773438, -0.6772119402885437, -1.3152897357940674, -1.632341980934143, -1.1069360971450806, -1.9302573204040527, -1.840941309928894, -1.1173782348632812, -1.0945236682891846, -2.216959238052368, -1.881077527999878, -1.4417670965194702, -1.5394099950790405, -2.216958999633789, -1.7034302949905396, -1.9776803255081177, -0.5774316787719727, -2.031277656555176, -1.832090973854065, -0.9653260111808777, -1.832090973854065, -1.9113510847091675, -1.5894488096237183, -1.7760592699050903, -1.2179971933364868, -1.5987564325332642, -1.02585768699646, -0.5349947810173035, -0.8178972601890564, -0.9682693481445312, -0.9692723155021667, -1.0629217624664307, -1.6493818759918213, -1.7290663719177246, -0.9675025343894958, -0.8296657800674438, -0.9314671158790588, -1.7351720333099365, -1.9542036056518555, -0.21319760382175446, 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{"epoch": 87, "f_star": 0.5517696142196655, "n_oracle_calls": 10912, "epoch_fa_scores": [-0.7958910465240479, -0.6203486919403076, -0.9971160292625427, -1.2642500400543213, -0.6743054389953613, -1.0420535802841187, -0.8449483513832092, -0.5536819100379944, -0.8764224052429199, -5.0, -1.1869688034057617, -0.880098283290863, -0.8224676251411438, -1.3268784284591675, -0.7947114109992981, -0.947513997554779, -0.86580890417099, -0.8996602296829224, -0.7825848460197449, -0.6232958436012268, -0.9258996248245239, -0.39635565876960754, -1.7686188220977783, -1.3182189464569092, -1.0086528062820435, -0.8481573462486267, -0.766907274723053, -0.8423678278923035, -0.3633789122104645, -1.2038854360580444, -0.7522920370101929, -0.9156954288482666, -0.9637908339500427, -0.9245084524154663, -0.9848846793174744, -0.7826570868492126, -0.8712318539619446, -0.9354180097579956, -0.6444520354270935, -1.2358471155166626, -0.8487447500228882, -1.6084591150283813, -0.7563140392303467, -0.8673589825630188, 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-0.8157208561897278, -1.0428974628448486, -1.0806679725646973, -0.6325042247772217, -1.0150450468063354, -1.6861156225204468, -0.8573039174079895, -1.1923558712005615, -0.9676448702812195, -1.1547632217407227, -1.3186914920806885, -1.0075087547302246, -0.7491596341133118, -1.0740196704864502, -0.8760175704956055, -0.9301040172576904, -1.0057271718978882, -1.4046142101287842, -0.5147925615310669, -0.7456162571907043, -0.8006928563117981, -1.0480107069015503, -1.945666790008545, -1.5784348249435425, -1.6544766426086426, -0.9596140384674072, -0.8245161175727844, -0.9531630873680115, -1.055267095565796, -1.2497919797897339, -0.8944396376609802, -0.8900260329246521, -0.7163856029510498], "epoch_fa_smiles": ["Fc1ccc(CSc2nnc(-c3ccc(F)cc3F)o2)cc1", "Cc1ccc(-c2nnc(SCc3ccc(F)cc3F)s2)cc1", "Cc1ccc(C(=O)Nc2ccc(C3CC([NH3+])C3)cc2)nn1", "CCC1CCCN(C(=O)CCOc2ccc(F)c(F)c2)C1", "Cc1nnc2n1C[C@H](NC(=O)Nc1cccc(I)c1)CC2", "c1ccc(-c2ccc(Nc3nc(-c4ccccc4)ns3)cc2)cc1", 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"t_ddpp": 4.983, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2200, "cumulative_ddpp_steps": 4400, "wall_sec": 4191.431, "elapsed_sec": 49.258}
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{"epoch": 90, "f_star": 0.5517696142196655, "n_oracle_calls": 11284, "epoch_fa_scores": [-0.3313048779964447, -2.5206708908081055, -0.7012377381324768, -0.5941208600997925, -0.7799447774887085, -0.783568799495697, -1.3434847593307495, -0.8500802516937256, -0.8057869076728821, -0.7076939344406128, -0.7654666304588318, -0.9838626980781555, -0.8936786651611328, -1.0965118408203125, -1.6439557075500488, -0.705739438533783, -0.9240257740020752, -1.0423190593719482, -1.6094251871109009, -0.5337387323379517, -1.0156222581863403, -0.5787285566329956, -1.887497901916504, -0.590792715549469, -0.6791632175445557, -1.8604573011398315, -1.6862740516662598, -1.6458866596221924, -1.0243687629699707, -0.3540010452270508, -0.8701522350311279, -1.7528618574142456, -0.6605490446090698, -0.5345985889434814, -0.9365074634552002, -1.6818864345550537, -0.8706812858581543, -1.7424020767211914, -1.3381694555282593, -1.0300694704055786, -1.71596360206604, -0.6920177340507507, -0.5576276183128357, 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{"epoch": 91, "f_star": 0.5517696142196655, "n_oracle_calls": 11408, "epoch_fa_scores": [-0.7908238768577576, -1.0543309450149536, -1.0271728038787842, -1.9228146076202393, -0.9500699639320374, -1.6711074113845825, -0.3637671172618866, -0.725517749786377, -1.5961852073669434, -5.0, -0.807411789894104, -0.9765983819961548, -0.6965645551681519, -0.7596057653427124, -0.41674715280532837, -0.8322926759719849, -0.6217648386955261, -0.7649669647216797, -1.16484534740448, -0.8726144433021545, -1.0874418020248413, -0.9740310311317444, -0.8441186547279358, -1.2869548797607422, -0.9158502221107483, -2.0272438526153564, -0.6457803845405579, -1.6056503057479858, -0.9944907426834106, -1.147578239440918, -0.592491865158081, -0.7581948637962341, -0.7743893265724182, -0.6589310765266418, -0.7948601245880127, -0.7152360677719116, -0.6494127511978149, -1.0944247245788574, -1.6691049337387085, -0.5919461250305176, -0.8813920021057129, -0.9054939150810242, -0.7613496780395508, -0.9829010367393494, 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"elapsed_sec": 45.341}
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{"epoch": 94, "f_star": 0.5517696142196655, "n_oracle_calls": 11780, "epoch_fa_scores": [-1.4081343412399292, -1.194068193435669, -0.9184627532958984, -0.5214765667915344, -1.046120047569275, -1.5775949954986572, -1.0543619394302368, -0.8686095476150513, -0.5221391320228577, -0.9360177516937256, -0.7633993029594421, -0.31999528408050537, -1.396843433380127, -0.7680431604385376, -1.2250722646713257, -1.2863682508468628, -0.6487545371055603, -0.6395789980888367, -1.4736994504928589, -0.867836594581604, -1.8714897632598877, -0.8825271725654602, -0.5928218960762024, -0.7978708148002625, -0.5620391964912415, -0.7914932370185852, -1.180549144744873, -0.7072252035140991, -0.9186322689056396, -0.9513102769851685, -1.1849766969680786, -1.1275478601455688, -1.6066973209381104, -0.8032408952713013, -0.8162829279899597, -1.7021198272705078, -0.5057259202003479, -0.70445716381073, -1.6808913946151733, -0.6384937167167664, -1.0499718189239502, -1.0841234922409058, -0.9157758355140686, 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"n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2375, "cumulative_ddpp_steps": 4750, "wall_sec": 4504.997, "elapsed_sec": 41.551}
{"epoch": 95, "f_star": 0.5517696142196655, "n_oracle_calls": 11904, "epoch_fa_scores": [-1.234595537185669, -0.5180651545524597, -0.8809753060340881, -1.4180330038070679, -1.3314138650894165, -0.6653581857681274, -1.3787752389907837, -1.5689964294433594, -0.9366240501403809, -1.561551570892334, -0.3446928858757019, -1.7609633207321167, -1.082165002822876, -1.1126950979232788, -0.8142845034599304, -0.7193357348442078, -0.9036105275154114, -1.4248932600021362, -0.9705023765563965, -0.9607243537902832, -0.34059226512908936, -1.4190211296081543, -1.565999984741211, -0.7699947357177734, -1.7424015998840332, -1.6189266443252563, -1.7725225687026978, -1.1169123649597168, -1.1135071516036987, -1.110530972480774, -0.4477466344833374, -0.6854593753814697, -1.0763018131256104, -0.6967560648918152, -1.8176449537277222, -0.7989725470542908, -0.8732599020004272, -0.9423842430114746, -0.8843895792961121, -0.9694128632545471, -0.5793322920799255, -1.474134087562561, -1.0722156763076782, 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-1.008241891860962, -1.3523759841918945, -1.169402837753296, -0.7755071520805359, -0.9555153250694275, -0.8711419105529785, -0.8535463213920593, -0.9205571413040161, -0.6347118616104126, -0.735245406627655, -0.431286096572876, -0.8488462567329407, -0.7884576916694641, -0.8697829246520996, -1.2636035680770874, -0.9487903118133545, -1.3054747581481934, -1.1373118162155151, -1.0787755250930786, -0.31901952624320984, -1.9509317874908447, -1.736441731452942, -0.5041016936302185, -1.4698365926742554, -0.7766789793968201, -0.8536566495895386, -1.2792863845825195, -0.9964646100997925, -0.9440146088600159, -1.0924891233444214, -0.7853942513465881, 0.07425369322299957, -0.9486662149429321, -1.0279977321624756], "epoch_fa_smiles": ["CSc1nnc(S)n1-c1ccc(F)cc1", "O=C(Nc1ccccc1N1CCSCC1)c1ccc(Cl)nc1Cl", "CCC(=O)Nc1c(C)c2ccccc2n(-c2ccccc2)c1=O", "O=C(NC1CCCC1)c1ccc(F)c(F)c1", "Nn1cnnc1SCc1ccc(Br)cc1", "Cc1nsc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)n1", "O=C(Cc1ccccn1)NC1CCN(CC(F)(F)F)CC1", "Cc1ccc(CNC(=O)CCCc2cc[n+]([O-])cc2)cc1", "Fc1cc(CCSc2nnc(-c3ccccc3)o2)ccc1Cl", "COc1ccc(C(=O)N2CCNCC2)nn1", "Fc1ccc(Nc2cc3nc(-c4ccc(F)c(F)c4)sc3cn2)cc1", "Cc1nnc(CC(N)=O)s1", "O=C(NCc1ccc2nc(O)sc2c1)c1ccc(F)cc1", "O=C(Cc1nsc2ccccc12)NCc1ccc(Cl)cc1", "Cn1c(C(=O)NCCC(F)F)ccc1-c1ccc(Br)cc1", "Cc1nc(NCc2cc(F)cc(F)c2)cc(C(F)F)n1", "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccccc2)CC1", "Fc1cccc(Cl)c1N1CCCCC1", "Cc1ccc(C)c(C(=O)N[C@@H]2CCCN(c3ccccc3)C2)n1", "Cn1nc(-c2ccccc2)cc1NC(=O)Cc1ccc(Br)cc1", "Cc1cc(C(=O)N2CCCC[C@@H]2c2nc(O)c3ccccc3n2)ccn1", "O=C(Cc1ccc(Cl)cc1)NCCCc1ccc(F)nc1", "COc1ccc(CNc2ccc(S(N)(=O)=O)cn2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)N1CCc2[nH]ncc2C1", "O=CN1CC[NH+](Cc2ccc(F)cc2)CC1", "C[C@@H](O)CNC(=O)c1ccc(Br)cn1", "NCc1ncnc2ccccc12", "O=C(NC[C@H](O)C[NH+]1CCCCC1)c1ccc(F)c(Cl)c1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(Cc1nccs1)Nc1ccnn1-c1ccc(F)cc1", "O=C(c1ccc2cc(F)cnc2c1)N1CCCC[C@H]1c1ccc(F)cc1", "O=C(Cc1ccc(F)cc1)N1CCCC[C@H]1c1ccc(F)cc1F", "Nc1ccc(C[NH+]2CCCC[C@H]2Cc2ccc(F)cn2)cc1", "O=C(CCc1ccccc1)N1CCCC[C@@H]1c1nc2cc(F)ccc2s1", "NC(=O)Cc1ccc(Cl)cc1", "CC1(C)CN(C(=O)C(=O)Nc2ccccc2Cl)c2ccccc21", "Cc1ccc(C(=O)N2CCCC[C@H]2Cc2ccccc2F)nn1", "COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)nn1", "Cc1csc(N2CCC(NC(=O)c3ccc(Cl)cc3)C2)n1", "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "Cc1cc(C(=O)CNc2ccc(C)c(C)c2)c2c(C)cccc2n1", "CCCC(=O)Nc1ccc(F)c(Br)c1", "O=C(Cc1nsc2ccccc12)NCc1ccc(F)cc1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ncccc3I)cn2)CC1", "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN(c2ccccc2)C1", "O=C(NC1CC[NH+]([C@H]2CC=CCC2)CC1)c1cccc(Cl)n1", "Cc1nnc(SCCc2ccc(-c3ccc(F)cc3)nn2)s1", "O=C(CC1CCOCC1)NC[C@H](O)Cc1ccc(F)cc1", "O=C(Nc1ccc(N2CCCCC2)cc1F)c1ccc(Br)cn1", "O=C(Cc1ccc(Br)cc1)NCCCc1ccc(I)cc1", "Cn1c(SCc2ccc(F)cc2)nnc1-c1ccc(F)cc1", "Cc1nnc(NC(=O)c2cscn2)s1", "Cc1nsc(NC(=O)N2CCCC[C@H]2c2ncc(C)s2)n1", "c1ccc(-c2nnc(C[NH+]3CCCC[C@H]3c3ccccn3)s2)cc1", "O=C(Cc1ccc(F)cc1)Nc1nc(-c2nccs2)ns1", "O=C(Nc1ccc(F)cc1)C(=O)Nc1cnc(Cl)cn1", "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "Cc1nc(-c2cccc(C(=O)Nc3nnc(C)s3)c2)n[nH]1", "O=C(Nc1nc(-c2ccccc2)ns1)c1n[nH]c2ccccc12", "O=C([O-])[C@@H]1CCC[NH+]1Cc1csc(-c2ccc(F)cc2)n1", "C[C@@H](Cc1ccc(Cl)cc1)[NH2+][C@@H]1CCCC[C@@H]1c1nn[n-]n1", "Cc1csc(N2CCC[C@H]2C(=O)Nc2ccc(F)cc2)n1", "Cc1nnc(N2CCC[C@@H](NCc3ccc(F)cc3)C2)n1C", "Fc1ccc(Nc2nc(-c3ccc(F)cc3)c3cc(Cl)ccn23)cc1", "Clc1ccc(CNc2ccncn2)cc1", "CC(C)c1cccc(Nc2nc(-c3ccc(F)cc3)ns2)c1", "O=C(Cc1ccc(F)cc1)NC[C@@H](O)Cc1ccccc1", "CCC(=O)Nc1cccc(N2CCN(c3ccccc3)CC2)n1", "c1ccc(C[NH+]2CCOCC2)cc1", "Fc1ccc(-c2ccc(NCc3ccc(Br)cc3)nn2)cc1", "C[C@H](Cc1ccccc1)Nc1nnc(-c2ccc(Cl)cc2)s1", "CC(O)(C(=O)NCCc1ccccc1)c1ccc(I)cc1", "Cc1nnc(NC(=O)CC2CCCCC2)s1", "O=C(Cc1nc(-c2ccccc2)ns1)N[C@@H]1CC12CCC2", "CC(Br)n1c(Cc2ccccc2)nnc1-c1ccc(F)cc1", "C[NH+]1CC[C@H]2[C@H](CCN2c2ccc3c(c2)OCCO3)C1", "Cc1nsc(C(=O)NC2CCCC2)n1", "Cc1nnc(CN=C(O)N2CCN(Cc3ccc(F)cc3)CC2)s1", "O=C(Nc1ncccc1F)[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1csc(-c2cccc(C(=O)N3CCCC3CC#N)c2)n1", 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"O=C(c1cccnc1F)N1CCN(Cc2ccc(F)cc2)CC1", "Cc1sc(C(C)C)nc1C1CCN(C(=O)c2ccncc2)CC1", "COc1ncccc1C(=O)N1CCN(c2ccc(Cl)nn2)CC1", "O=C(Nc1cnc(-c2ccccc2)cn1)c1ccc(F)cc1Cl", "Cc1ccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)nn1", "O=CN1CCNCC1", "CC(C)(C)C(=O)NCc1ccc(-c2ccccc2Br)cc1", "Nc1ccc(F)cc1NC(=O)N1CCN(c2ncccn2)CC1", "Cc1ccc(C(=O)N[C@H]2C[C@H]2c2ccc(F)cc2)c(C)n1", "COc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nn1", "C[C@H]1CN(c2ccccn2)CCN1C(=O)Nc1ccc(F)cc1", "O=C(Nc1ccc(F)cc1Cl)N1CCN(c2ccccn2)CC1", "O=C([O-])[C@@H]1CCN(C(=O)c2ccc(N3CCCCC3)cc2)C1", "O=C(c1n[nH]c2ccccc12)N1CC[C@H](c2nc3cccc(F)c3s2)C1", "O=C(Cn1c(O)nc2ccccc21)NCCC1CCCC1", "O=C(Cc1n[nH]c2ccccc12)NCc1ccc(Cl)cc1", "O=Cc1ccc(F)cc1", "c1ccc(-c2ccc(-c3ncno3)cc2)cc1", "O=CN[C@H]1CC12CCCC2", "NC(=O)c1ccn(-c2ccccc2)n1", "O=c1[nH]c2ccc1c(F)n2", "O=CN1CCN(Cc2ccncc2)CC1", "CN(Cc1ccc(F)c(F)c1)C(=O)C(N)=O", "Cc1nc(C)c(-c2ccc(F)cc2)c(C)n1", "NC(=O)c1ccc(F)cc1", "Cc1nnc2n1CCNCC2", "OCc1ccccc1N1CCCC1", "CCc1nccc(N2CCN(C(C)(C)C)CC2)n1", 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{"epoch": 98, "f_star": 0.5517696142196655, "n_oracle_calls": 12276, "epoch_fa_scores": [-0.6027631759643555, -1.0406529903411865, -1.1516987085342407, -1.1571658849716187, -1.3231306076049805, -1.0982798337936401, -1.127889633178711, -0.6505199670791626, -0.9397245049476624, -1.06024169921875, -1.3733940124511719, -0.6573628783226013, -0.7598099112510681, -0.7901251316070557, -1.5930925607681274, -0.8269107937812805, -0.6508196592330933, -1.5404506921768188, -0.7598063945770264, -0.8000593781471252, -0.7064230442047119, -1.1770495176315308, -1.3056069612503052, -0.3950780928134918, -1.3547184467315674, -0.9463295340538025, -0.7100310921669006, -1.045081377029419, -0.24499046802520752, -0.6744844913482666, -0.25960487127304077, -1.077813744544983, -1.2394218444824219, -0.9677372574806213, -1.482273817062378, -0.6537014245986938, -0.6518349051475525, -1.5726044178009033, -1.3093985319137573, -0.6667120456695557, -0.6052274703979492, -1.2053413391113281, -1.8578065633773804, 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"elapsed_sec": 43.229}
{"epoch": 99, "f_star": 0.5517696142196655, "n_oracle_calls": 12400, "epoch_fa_scores": [-1.4173980951309204, -1.7942838668823242, -2.216958999633789, -1.1399037837982178, -1.729343295097351, -1.2795244455337524, -2.098660945892334, -1.3465615510940552, -0.5458180904388428, -1.33345627784729, -1.0029091835021973, -0.5385199785232544, -2.216959238052368, -2.126345634460449, -1.3701510429382324, -0.9874333143234253, -0.7459779381752014, -1.0132485628128052, -0.7740629315376282, -0.9527332782745361, -2.0769574642181396, -0.5332642793655396, -1.635280966758728, -0.6929959654808044, -0.9835797548294067, -2.172729015350342, -0.9029210805892944, -0.8913969397544861, -0.9793965220451355, -1.7299082279205322, -1.2665592432022095, -1.8764607906341553, -0.18204179406166077, -1.9270210266113281, -2.1114494800567627, -1.58258855342865, -0.8687247037887573, -1.1711949110031128, -0.7713112235069275, -1.0395954847335815, -1.2649928331375122, -1.9497121572494507, -1.6473262310028076, 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{"epoch": 103, "f_star": 0.5517696142196655, "n_oracle_calls": 12896, "epoch_fa_scores": [-0.2764149308204651, -0.6907429695129395, -0.8651168942451477, -0.39194658398628235, -0.49425235390663147, -0.7083420753479004, -0.7448249459266663, -0.6811263561248779, -0.40008988976478577, -0.8094307780265808, -1.1352202892303467, -0.27223727107048035, -0.17918789386749268, -1.9927339553833008, -1.5538557767868042, -1.7618129253387451, -0.9436210989952087, -0.5147039294242859, -1.1389154195785522, -1.1346780061721802, -0.8411595225334167, -1.0558321475982666, -0.9314457774162292, -0.8118686676025391, -1.5524442195892334, -1.2666678428649902, -1.926374912261963, -1.0858235359191895, -0.8415294885635376, -0.812671959400177, -0.7739369869232178, -1.0517338514328003, -0.9420819878578186, -0.8535729050636292, 0.3837020695209503, -0.4912160634994507, -0.6766877770423889, -0.20807383954524994, -1.7371265888214111, -0.9758133292198181, -1.962654709815979, -1.793796181678772, -2.0593764781951904, 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{"epoch": 108, "f_star": 0.6404053568840027, "n_oracle_calls": 13516, "epoch_fa_scores": [-1.2125885486602783, -0.5134897232055664, -0.9694185853004456, -0.7650902271270752, -1.466810941696167, -0.7781311869621277, -1.2130600214004517, -1.453940510749817, -1.1661745309829712, -0.7956506609916687, -0.5711907744407654, -1.6567848920822144, -0.35717204213142395, -0.7650920152664185, -0.5773868560791016, -1.600441813468933, -0.843694269657135, -1.7319542169570923, -0.7519011497497559, -0.6195473074913025, -0.4937985837459564, -1.4767346382141113, -1.2466957569122314, -0.7123667001724243, -0.7323576807975769, -0.9797062277793884, -1.528674840927124, -1.0463966131210327, -0.8769159913063049, -0.7954239845275879, -0.9414523839950562, -0.5678427815437317, -0.6447422504425049, -1.3827378749847412, -0.4661402106285095, -0.6882717609405518, -1.4873782396316528, -1.5417711734771729, -0.7724398970603943, -0.5785271525382996, -1.4871095418930054, -1.5062159299850464, -1.7486671209335327, 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43.462, "t_surrogate": 0.0, "t_oracle": 43.462, "t_ddpp": 4.673, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2800, "cumulative_ddpp_steps": 5600, "wall_sec": 5297.412, "elapsed_sec": 48.135}
{"epoch": 112, "f_star": 0.6404053568840027, "n_oracle_calls": 14012, "epoch_fa_scores": [-0.9790014028549194, -1.4907480478286743, -0.7316612601280212, -1.2873029708862305, -0.689177393913269, -1.5194905996322632, -0.6800187230110168, -0.8653368353843689, -0.7831567525863647, -1.1915255784988403, -1.0270379781723022, -1.0917423963546753, -0.9410713315010071, -0.8458214998245239, -0.8271260261535645, -1.3079458475112915, -1.1327301263809204, -0.6922901272773743, -0.822065532207489, -0.9182377457618713, -1.3943630456924438, -1.036946177482605, -0.9596603512763977, -1.532745122909546, -0.9055477976799011, -0.9457805752754211, -0.9956692457199097, -0.8253112435340881, -0.9205593466758728, -0.7722896933555603, -0.8523060083389282, -0.8623071312904358, -0.7858264446258545, -0.5569114685058594, -1.01406991481781, -0.28891828656196594, -0.5526820421218872, -1.0329055786132812, -1.1163541078567505, -1.6647473573684692, -0.8281984329223633, -0.8852863311767578, -0.8424593210220337, 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{"epoch": 113, "f_star": 0.6404053568840027, "n_oracle_calls": 14136, "epoch_fa_scores": [-1.0481491088867188, -1.8462988138198853, -0.9003611207008362, -1.184483528137207, -0.9918603301048279, -1.3653100728988647, -0.8368859887123108, -1.0883033275604248, -0.893120288848877, -0.797477662563324, -0.7312137484550476, -0.9520947933197021, -0.8145198225975037, -0.34561389684677124, -0.9290906190872192, -0.6569056510925293, -1.6733101606369019, -1.1530019044876099, -0.8231953978538513, -0.6292834877967834, -1.3138148784637451, -1.0565552711486816, -0.8469077944755554, -0.9849901795387268, -0.9099156856536865, -0.9876418709754944, -1.180182695388794, -0.3519362211227417, -0.8568947911262512, -0.8257476091384888, -0.6100465059280396, -0.3591669499874115, -0.6878640055656433, -1.1231361627578735, -1.5260539054870605, -0.6469269394874573, -0.9316232204437256, -1.1433758735656738, -0.9350606799125671, -1.6646684408187866, -0.6449074745178223, -1.0924633741378784, -1.0380499362945557, 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{"epoch": 114, "f_star": 0.6404053568840027, "n_oracle_calls": 14260, "epoch_fa_scores": [-1.0604718923568726, -1.2161402702331543, -0.7630355358123779, -0.8952332735061646, -1.275207757949829, -0.5969393849372864, -0.8804392218589783, -0.8161369562149048, -1.1407943964004517, -0.885138988494873, -0.9011929035186768, -0.7930653095245361, -0.7904724478721619, -0.2394312471151352, -0.6601092219352722, -1.189112901687622, -0.7395395040512085, -1.8695083856582642, -0.804038941860199, -1.2821987867355347, -0.715897798538208, -0.6717695593833923, -1.3522343635559082, -0.9827061891555786, -1.0388426780700684, -0.3840416371822357, -0.947243869304657, -0.9362041354179382, -1.0945978164672852, -0.8786171674728394, -0.9939805865287781, -0.9228758811950684, -0.965364396572113, -0.5319526195526123, -1.0842676162719727, -0.9469408988952637, -1.1403025388717651, -0.9943973422050476, -0.7796959280967712, -0.7274613380432129, -0.7531152963638306, -0.8892646431922913, -0.987758457660675, 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{"epoch": 115, "f_star": 0.6404053568840027, "n_oracle_calls": 14384, "epoch_fa_scores": [-0.7998201847076416, -0.6988087296485901, -0.9322114586830139, -0.695378839969635, -0.8696640133857727, -1.7604788541793823, -1.0945223569869995, -0.8729267120361328, -0.7273715734481812, -0.75924152135849, -2.0986616611480713, -2.098660945892334, -1.2667213678359985, -1.163062572479248, -0.6268664002418518, -0.770391047000885, -2.098660945892334, -2.0057246685028076, -0.9957077503204346, -0.6100397109985352, -1.7338992357254028, -1.9995490312576294, -0.9626398086547852, -1.47263765335083, -1.041731834411621, -1.103052020072937, -0.9741585850715637, -0.5137688517570496, -0.5204480290412903, -0.9462236762046814, -0.8741894960403442, -0.9067225456237793, -0.5447840094566345, -1.6817108392715454, -1.535860300064087, -0.7684944272041321, -1.1121402978897095, -0.7760232090950012, -0.9381642937660217, -0.6841164827346802, -0.7028165459632874, -1.038540005683899, -2.098660945892334, -1.5845990180969238, 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"O=C(c1ccc(F)c(F)c1)N1CCC(c2ccc(F)c(F)c2)CC1", "Cc1nsc(N2CCCC2NC(=O)c2ccc(F)cc2)n1", "Cc1ccc(NC(=O)c2cc(-c3ncc(C)s3)n[nH]2)cn1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "O=C(N[C@H]1CCCN(c2ncccc2Br)C1)c1ccc(F)cc1", "Fc1ccc(Cc2nc(Cc3ncc(F)cc3F)no2)cc1", "Nc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C([O-])C1CCN(C(=O)c2cccc(-c3nn[n-]n3)c2)CC1", "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)nc2ccccc12", "CC(=O)N1CCN(C(=O)COc2ccc(Br)cc2)CC1", "O=C([C@@H]1CCCc2ccccc21)N1CC[NH+](Cc2cccc(F)c2)CC1", "Fc1ccc(-c2cnc(NCc3ncc(F)cn3)nc2)cc1", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)nc1", "Cc1ccc(N2CCN(C(=O)c3cnc4ccccc4n3)CC2)cc1F", "C[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1c1ccc(F)c(F)c1", "Cc1cc(N2CCN(C(=O)c3ccc(Cl)c(F)c3)CC2)nc(C)n1", "Cc1ccnc(C(=O)c2cccc(F)c2)n1", "O=C(c1cccc(-c2ccc(F)c(F)c2)n1)N1CCc2ccccc2C1", "Cc1nc(C(=O)N2CCc3ccccc3C2)cc(-c2ccc(F)cc2)n1", "Cc1cc(C)nc(N2CCN(C(=O)c3cccc(F)c3)[C@H](C)C2)n1", "Cc1cc(C(=O)N2CCc3ccccc3C2)c(-c2ccc(F)cc2)nn1", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2F)CC1", "NS(=O)(=O)c1cc(F)ccc1C(=O)Nc1ccc(F)c(F)c1", "Cc1cc(C(=O)N2CCC(c3ccc(F)c(F)c3)CC2)nc(C)n1", "O=C(c1ccc2ccccc2n1)N1CCCN(c2ccc3ccccc3n2)C1", "N#CCc1ccc(N2CC[NH+](Cc3ccc(I)cc3)CC2)cc1", "Brc1ccc(CN2CCN(Cc3ccc(I)cc3)CC2)nc1", "O=C(c1ccccc1)N1CCN(C(=O)c2ccc(Cl)s2)CC1", "Cc1nnc(NC(=O)[C@@H]2CCCN(c3nnc(C)s3)C2)s1", "Cc1cc(C)nc(C2CCN(C(=O)c3ccc(F)c(F)c3)CC2)n1", "O=C(c1ccc(F)c(F)c1)N1CCC[C@@H](c2ccc(F)c(F)c2)C1", "O=C(c1cccc(Br)c1)N1CCC(c2cc(O)c3ccccc3n2)CC1", "O=C([C@@H]1CCCN(c2ccc(F)c(F)c2)C1)N1CCc2ccccc2C1", "O=C(c1ccc(F)cn1)N1CCC[C@@H]1C(O)=NCc1ccc(F)cc1", "COc1ccc(C(=O)N2CCC[C@H](c3ccc(Cl)cc3)C2)cn1", "Cc1ccc(C(=O)N2CCN(Cc3nnc(C)s3)CC2)s1", "Cc1nnc(N2CC[C@H](C(=O)Nc3ccc(Cl)cc3)C2)s1", "[NH3+][C@@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "Cc1cc(N2CCC(C(=O)c3cnc4ccccc4n3)CC2)nc(C)n1", "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "Cc1cnc(C(=O)N2CCC3(CC2)C[C@@H]3c2ccc(F)cc2)cn1", "Cc1ccc(C(=O)N2CCN(c3ccc(F)c(F)c3)[C@@H](C)C2)nc1", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(F)c(F)c2)CC1", 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{"epoch": 118, "f_star": 0.6404053568840027, "n_oracle_calls": 14756, "epoch_fa_scores": [-0.7406469583511353, -0.9260580539703369, -0.9592084884643555, -0.9722470641136169, -0.7875733971595764, -0.8717982769012451, -2.098660945892334, -1.8937160968780518, -1.0928794145584106, -1.1212413311004639, -0.9736422896385193, -1.5770847797393799, -0.9619054198265076, -1.3097656965255737, -1.0028140544891357, -1.4706956148147583, -1.269148826599121, -1.2133758068084717, -2.098660707473755, -1.040631651878357, -2.098660707473755, -1.992734432220459, -1.8531394004821777, -1.2137048244476318, -0.7121798992156982, -1.1799216270446777, -1.2327423095703125, -0.857544481754303, -1.7727924585342407, -1.2489122152328491, -1.6429840326309204, -1.8320931196212769, -1.917860984802246, -2.5206708908081055, -1.8643336296081543, -0.3557823598384857, -0.627356231212616, -1.208921194076538, -0.44137388467788696, -0.9300679564476013, -0.8077829480171204, -0.3185567855834961, -0.8154370784759521, 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"t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2975, "cumulative_ddpp_steps": 5950, "wall_sec": 5623.838, "elapsed_sec": 44.667}
{"epoch": 119, "f_star": 0.6404053568840027, "n_oracle_calls": 14880, "epoch_fa_scores": [-1.149227261543274, -0.7870029211044312, -0.46989354491233826, -0.4608471095561981, -0.6688588857650757, -0.8149711489677429, -1.145212173461914, -0.7205517292022705, -0.719733476638794, -0.48937711119651794, -1.7563186883926392, -0.6582356095314026, -0.6942311525344849, -1.851518988609314, -1.2887396812438965, -0.7433431148529053, -0.778875470161438, -0.6394743323326111, -0.6781194806098938, -1.9995471239089966, -0.865805983543396, -1.5498321056365967, -0.8115837574005127, -0.9055477976799011, -0.9488028883934021, -0.7794530987739563, -0.8835158944129944, -0.6586930751800537, -0.4904036223888397, -0.6053889989852905, -0.7009813785552979, -0.793834924697876, -0.8539125323295593, -0.9963370561599731, -0.34279683232307434, -0.2948635518550873, -0.1256144940853119, -0.0019854761194437742, -0.8908214569091797, -0.09246788918972015, -0.7742428779602051, -0.6468341946601868, -1.7770400047302246, 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"C[NH+]1CCCC[C@@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)nn1", "Cc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "Cc1cnc(CCNc2cn(C)nc2-c2ccccc2F)s1", "O=C(Nc1nc2ncccc2s1)c1cn(-c2ccccc2)nn1", "Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)c2cc(C)ccc2c1", "Fc1ccc2cc(F)[nH]c2c1", "Cc1cc(NC(=O)N2CC[C@]3(CC[NH2+]C3)C2)c2cc(F)ccc2n1", "CN=C(O)C1CCN(Cc2ccc(-c3cnc4ccccc4n3)cc2)C1", "CC(C)[C@H]1CCC[C@H]1NC=O", "OC1(Cc2ccccc2Cl)CCN(Cc2ccc(F)cc2)C1", "Cc1csc(-c2ccc(NC(=O)c3csc(Cl)n3)cc2)n1", "Cc1nnc(CC(=O)Nc2nnc(-c3ccccc3)s2)s1", "Cn1nc(CNC(=O)c2cnc(Cl)cn2)c2ccccc21", "CN(Cc1cc(F)ccc1F)C(=O)c1ccc2ccccc2n1", "NC(=O)c1ccccc1", "Fc1ccc(C[NH+]2CCC(Nc3ncc(Br)cn3)CC2)cc1", "NC(=O)c1ncc(F)cc1F", "Cc1ccc(NC(=O)[C@H]2CCCN(c3ccccc3F)C2)nn1", "Cc1ccc(N2CCC[C@@H](C(=O)Nc3ccccc3F)C2)nn1", "c1ccc(-c2nsc(C[NH+]3CCN(C4CCCCC4)CC3)n2)cc1", "O=C(Nc1nnc(-c2ccccc2)s1)c1nsc2ccccc12", "Cn1ccc(C(=O)Nc2scnc2-c2ccc(Br)cc2)n1", "Cc1nc2ccc(C[NH2+]Cc3nnc4ccccn34)cc2s1", "Cc1cc(Cc2c(-c3ccccc3)nn(C)c2C)c2ccccc2n1", "O=C1CC[C@H]2CC[NH+](Cc3ccc(-n4nnc5ccccc54)cc3)CN12", "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H]1c1ccccc1F", "Cc1ccc(NC(=O)N2CCCC[C@H]2c2ccccc2F)nn1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "Cc1ccc(C(=O)N2CC[NH+](CC3CCCCC3)CC2)c(C)n1", "O=C(c1ccc(F)cc1)N1CCN(c2ncnc3ccc(F)cc23)CC1", "Cc1cc(NC(=O)N2CC[C@H]3C[NH+](C)[C@H]3C2)c2ccc(F)cc2n1", "O=C(c1[nH]nc2ccc(F)cc12)N1CCN(c2ccc(F)cc2F)CC1", "Cc1cc(C(=O)Nc2cc(F)cc(F)c2F)c2cc(F)ccc2n1", "CCC1(NC(=O)c2cc(C)nc3cc(C)ccc23)CCC1", "Cc1cc(NC(=O)c2cc(C)c3ccccc3n2)c2ccc(F)cc2n1", "CN(Cc1cc(F)ccc1F)C(=O)c1ccc2ccccc2n1", "CN(CCc1cc(F)ccc1F)C(=O)c1n[nH]c2ccccc12", "NC(=O)c1c[nH]c2ccccc12", "Fc1ccc(N2CCN3CCCCC3(Cc3n[nH]c4ccccc34)C2)cc1", "O=C(Nc1nc(-c2ccccc2)cs1)[C@@H]1CCc2n[nH]nc2C1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cc2ccccc2s1", "CC(C)Oc1ccc(Nc2ncnc3ccc(F)cc23)cc1", "Cc1cc(C(=O)Nc2c(F)cc(F)cc2F)c2cc(F)ccc2n1", "O=C(c1n[nH]c2ccc(F)cc12)N1CCN(c2ccc(F)cc2F)CC1", "Cc1ccc2c(C(=O)N3CCN(c4ccccc4)CC3)cc(C)nc2c1", "Cc1ccc2c(C(=O)N[C@H]3CC34CCC[NH2+]CC4)cc(C)nc2c1", 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"O=C(c1n[nH]c2ccc(F)cc12)N1CCN(c2ccc(F)cc2F)CC1", "O=C(c1n[nH]c2ccc(F)cc12)N1CCN(c2ccc(F)cc2F)CC1"], "t_gen": 42.713, "t_surrogate": 0.0, "t_oracle": 42.713, "t_ddpp": 4.651, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3000, "cumulative_ddpp_steps": 6000, "wall_sec": 5671.203, "elapsed_sec": 47.364}
{"epoch": 120, "f_star": 0.6404053568840027, "n_oracle_calls": 15004, "epoch_fa_scores": [-0.7743254899978638, -1.3390463590621948, -1.0751572847366333, -0.9283915162086487, -0.7431981563568115, -0.6040655970573425, -0.8564206957817078, -0.7613838911056519, -0.780592679977417, -0.7714418172836304, -0.6770718693733215, -0.9709579944610596, -1.1610115766525269, -0.7987207770347595, -0.7111327052116394, -1.0195761919021606, -0.7292311787605286, -0.8518341779708862, -0.9301230311393738, -0.25292298197746277, -0.8954822421073914, -0.7624958753585815, -0.9299994111061096, -1.463731050491333, -0.8731781244277954, -0.8729876279830933, -1.5218676328659058, -1.8322309255599976, -0.8577155470848083, -1.652801752090454, -0.6071412563323975, -0.8396081924438477, -0.6622714996337891, -1.2385849952697754, -0.6941137313842773, -0.96979159116745, -1.0587226152420044, -1.248271107673645, -1.2417725324630737, -1.3737379312515259, -0.9975639581680298, -0.8606739044189453, -0.782376229763031, 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"Cc1nsc(N2CC[NH+](Cc3ccc(C(C)C)cc3)CC2)n1"], "t_gen": 41.816, "t_surrogate": 0.0, "t_oracle": 41.816, "t_ddpp": 4.91, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3025, "cumulative_ddpp_steps": 6050, "wall_sec": 5717.93, "elapsed_sec": 46.726}
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{"epoch": 122, "f_star": 0.6404053568840027, "n_oracle_calls": 15252, "epoch_fa_scores": [-0.7862295508384705, -0.7281890511512756, -0.3795030117034912, -0.8532328009605408, -1.8649017810821533, -0.9932106137275696, -0.8963049650192261, -1.4745945930480957, -0.6198212504386902, -0.6901895403862, -0.5475578904151917, -0.9272078275680542, -0.7079455256462097, -0.9495113492012024, -0.9768427014350891, -1.2840946912765503, -0.5011856555938721, -1.168080449104309, -0.9993526339530945, -0.759492814540863, -0.9532812833786011, -0.9143568277359009, -1.5275852680206299, -1.6464521884918213, -0.7041614055633545, -0.1768469661474228, -0.5427427291870117, -0.7953658103942871, -1.4541279077529907, -1.2399399280548096, -0.8813924789428711, -0.6174904704093933, -0.8226163983345032, -1.7233294248580933, -0.8208791017532349, -0.708590567111969, -0.8349343538284302, -0.687886118888855, -0.8514891862869263, -0.7288938760757446, -0.6439107060432434, -0.9666229486465454, -0.9538793563842773, 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"n_valid": 124, "cumulative_diffusion_passes": 3075, "cumulative_ddpp_steps": 6150, "wall_sec": 5812.775, "elapsed_sec": 47.979}
{"epoch": 123, "f_star": 0.6404053568840027, "n_oracle_calls": 15376, "epoch_fa_scores": [-1.0152307748794556, -0.7458629012107849, -0.4573932886123657, -1.2168208360671997, -0.9936785697937012, -0.9529043436050415, -1.2588160037994385, -0.5267258882522583, -0.9575156569480896, -0.746417224407196, -0.5850659012794495, -0.742012083530426, -0.6730643510818481, -0.38231244683265686, -0.5471419095993042, -0.6531106233596802, -0.5515344738960266, -1.2053511142730713, -0.7742282748222351, -0.8269368410110474, -1.2343157529830933, -0.43222883343696594, -0.6972812414169312, -0.7592481374740601, -1.3899461030960083, -0.9302936792373657, -1.145226240158081, -0.9418413043022156, -0.9667792916297913, -0.8169289231300354, -1.4137985706329346, -0.8684840798377991, -0.9510641694068909, -0.38360023498535156, -0.8464398384094238, -1.8444801568984985, -0.43114370107650757, -1.2977559566497803, -1.053445816040039, -1.3153016567230225, -1.3613017797470093, -1.5893863439559937, -0.7770209908485413, 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{"epoch": 125, "f_star": 0.6404053568840027, "n_oracle_calls": 15624, "epoch_fa_scores": [-0.9429711699485779, -0.6147758364677429, -0.6337550282478333, -0.9779690504074097, -0.8056709170341492, -1.502345323562622, -0.6975967884063721, -0.6911776065826416, -1.6968514919281006, -0.8500273823738098, -0.5502913594245911, -0.44549351930618286, -1.0136175155639648, -0.7552272081375122, -0.7448562979698181, -1.4041171073913574, -0.6610060930252075, -0.9396573901176453, -0.29522502422332764, -1.8025487661361694, -1.9029990434646606, -0.8917834162712097, -0.5766065716743469, -0.5956310629844666, -0.7550562024116516, -1.3924181461334229, -1.694932222366333, -0.9070637822151184, -1.0332523584365845, -0.848432719707489, -0.44217291474342346, -0.8937916159629822, -1.175371766090393, -0.7956026792526245, -1.01242196559906, -0.8344225883483887, -1.2961314916610718, -0.3907483220100403, -0.5692105293273926, -0.8540399670600891, -0.7686485648155212, -0.9271180033683777, -1.4465346336364746, 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"OC(=Nc1nnc(-c2ccc(F)cc2)s1)NCc1cccc(F)c1"], "t_gen": 42.208, "t_surrogate": 0.0, "t_oracle": 42.208, "t_ddpp": 5.747, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3150, "cumulative_ddpp_steps": 6300, "wall_sec": 5962.511, "elapsed_sec": 47.955}
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{"epoch": 128, "f_star": 0.6404053568840027, "n_oracle_calls": 15996, "epoch_fa_scores": [-1.1583083868026733, -0.7981367707252502, -0.8833748698234558, -0.36155369877815247, -0.33894869685173035, -0.9490518569946289, -0.9913525581359863, -0.6022833585739136, -1.0167832374572754, -0.7825475335121155, -1.4488050937652588, -1.406712293624878, -0.5368520617485046, -0.48395413160324097, -1.1145069599151611, -1.0917377471923828, -0.8335902690887451, -0.8250021934509277, -0.811026930809021, -0.732872486114502, -0.8626816868782043, -0.757463812828064, -0.9332101941108704, -0.8454442620277405, -0.9519697427749634, -0.9129770398139954, -0.8664669394493103, -1.01141357421875, -0.5899738669395447, -1.0497196912765503, -0.9774122834205627, -0.25779271125793457, -0.5961071252822876, -0.7955693006515503, -1.1280138492584229, -1.0260487794876099, -0.9434937238693237, -1.1264381408691406, -0.7750661373138428, -0.6861358284950256, -0.7335125803947449, -0.9395571351051331, -0.8052272200584412, 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{"epoch": 129, "f_star": 0.6404053568840027, "n_oracle_calls": 16120, "epoch_fa_scores": [-0.5790789127349854, -0.9836002588272095, -0.6889901757240295, -0.8578588962554932, -0.6443511247634888, -1.6062792539596558, -1.2554199695587158, -0.7689675688743591, -0.5850334763526917, -1.1660550832748413, -1.2709059715270996, -0.6235934495925903, -1.1898167133331299, -1.357796549797058, -0.5673746466636658, -0.35657501220703125, -0.39411699771881104, -1.0763030052185059, -0.646224856376648, -0.8303621411323547, -1.6106503009796143, -1.5141228437423706, -0.8807970285415649, -1.056127667427063, -0.6084188222885132, -0.4257088303565979, -0.6939820647239685, -0.6111695170402527, -1.237263798713684, -1.4055898189544678, -0.5729687213897705, -0.46650880575180054, -1.0049904584884644, -1.2965800762176514, -0.9692559242248535, -1.2097588777542114, -0.7885104417800903, -0.8608911037445068, -0.8664585947990417, -0.9636866450309753, -1.063000202178955, -0.6382662057876587, -0.8851832747459412, 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"c1ccc(-c2nnc(CN3CCN(C4CCCCC4)CC3)s2)cc1"], "t_gen": 39.455, "t_surrogate": 0.0, "t_oracle": 39.455, "t_ddpp": 4.546, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3250, "cumulative_ddpp_steps": 6500, "wall_sec": 6146.245, "elapsed_sec": 44.001}
{"epoch": 130, "f_star": 0.6404053568840027, "n_oracle_calls": 16244, "epoch_fa_scores": [-0.6545226573944092, -0.8482091426849365, -0.7252839207649231, -1.0933104753494263, -0.9282960891723633, -0.748099684715271, -0.5121462941169739, -0.7535551190376282, -0.9152823090553284, -1.8279880285263062, -0.6323431134223938, -0.9061180949211121, -0.7981208562850952, -1.9328964948654175, -0.7485553026199341, -0.9175359010696411, -0.954876184463501, -1.1840732097625732, -0.9953660368919373, -0.9011245369911194, -0.7667144536972046, -0.6585318446159363, -0.8160976767539978, -1.815972089767456, -0.9586287140846252, -0.7626060247421265, -0.9612390995025635, -0.7941506505012512, -0.6167153716087341, -0.9410273432731628, -1.1123995780944824, -1.5242030620574951, -0.6762973666191101, -0.6594085693359375, -0.793134868144989, -0.9013554453849792, -0.4206046462059021, -0.881471574306488, -0.8860489726066589, -1.0617973804473877, -0.8946275115013123, -0.8237095475196838, -1.1300132274627686, 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"cumulative_diffusion_passes": 3275, "cumulative_ddpp_steps": 6550, "wall_sec": 6192.837, "elapsed_sec": 46.591}
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{"epoch": 132, "f_star": 0.6404053568840027, "n_oracle_calls": 16492, "epoch_fa_scores": [-0.8343438506126404, -1.283098578453064, -1.0666686296463013, -0.9028615355491638, -1.7659237384796143, -1.1732209920883179, -0.5662963390350342, -0.2858685851097107, -1.125748634338379, -1.0194541215896606, -1.8113657236099243, -1.2306509017944336, -1.053234338760376, -1.6900920867919922, -1.0486438274383545, -1.8967738151550293, -0.5136097073554993, -0.8728625774383545, -0.5063297748565674, -0.7990401983261108, -0.9699803590774536, -1.65325129032135, -1.0275404453277588, -0.8884317278862, -0.5202013254165649, -0.4476161599159241, -1.0550657510757446, -0.9746651649475098, -1.8696531057357788, -1.3194653987884521, -1.3310604095458984, -0.9659220576286316, -1.1046041250228882, -1.8209471702575684, -1.3567967414855957, -0.998716413974762, -0.758376955986023, -1.5975061655044556, -0.673189640045166, -0.8692554831504822, -1.0005728006362915, -1.048497200012207, -1.9035829305648804, 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{"epoch": 133, "f_star": 0.6404053568840027, "n_oracle_calls": 16616, "epoch_fa_scores": [-0.737817108631134, -0.8587434887886047, -1.3219330310821533, -1.3103318214416504, -0.7672392129898071, -0.5690889954566956, -0.3578334152698517, -1.326768159866333, -1.1961110830307007, -1.203587293624878, -1.4851738214492798, -1.3085708618164062, -0.35780972242355347, -0.9347579479217529, -0.7239233255386353, -1.0794657468795776, -0.7414889931678772, -0.4661617577075958, -1.548784613609314, -1.032702922821045, -1.5506274700164795, -1.08688223361969, -0.801698625087738, -1.070381999015808, -0.6307621002197266, -0.9630113840103149, -1.0168222188949585, -1.2372767925262451, -1.3219263553619385, -0.9320366382598877, -0.8326570987701416, -0.8124403357505798, -1.1218786239624023, -0.3581409752368927, -0.8469874262809753, -0.7064751386642456, -0.32175877690315247, -1.1382312774658203, -0.4100225269794464, -1.4745193719863892, -1.0140918493270874, -0.7309042811393738, -0.854816734790802, 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"[NH3+][C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2cccc(F)c2)CC1", "Cc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)nc2ccccc12", "O=C(c1ncccn1)N1CCN(c2ccc(F)cc2)CC1", "Cc1cnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc12", "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "Cc1nsc(CNC(=O)N2CC[C@@H](C3CCCCC3)C2)n1", "[NH3+][C@H]1CCCC[C@H]1C(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1", "Cc1ccc2nc(CNC(=O)c3ccc(Cl)cc3)sc2c1", "Cc1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)cc1", "Nc1nccnc1C(=O)N1CCC[C@@H](Cc2ccc(F)cc2)C1", "CCc1nsc(N2CC[NH+](Cc3ccc(F)cc3)C[C@H]2C)n1", "Cc1cc(NCc2ccc(C(F)(F)F)cc2)nc(Cl)n1", "C[C@H](C(=O)N1CCN(Cc2ccccc2)CC1)c1ccncc1", "O=C(NCc1cccc(F)c1)c1cc2ccc(F)cc2s1", "Cc1cnc(C(=O)N2CCCC[C@@H]2Cc2ccc(F)cc2)cn1", "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "O=C(c1ccc(Cl)nn1)N1CCC[NH+](Cc2ccccc2)CC1", "Cc1cc(C(=O)N2CCC(c3ccc(F)cc3)CC2)c2ccccc2n1", "O=C(N[C@H]1CCCN(c2ccc(Cl)nn2)C1)c1ncccc1Cl", "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n1", "Cc1ccc(N2CCN(C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)nn1", "[NH3+][C@@H]1Cc2ccc(C(=O)N3CCC[C@@H]3c3ccc(F)cc3)cc2C1", "O=C(Nc1ccc(Br)cc1F)N1CCCC[C@H]1c1ccccc1", "O=C(Nc1ccc(F)cc1)N1CCC[C@@H](c2ccc(F)cc2)C1", "O=C(Nc1ccc(F)cc1F)N1CCC[C@@H]([NH+]2CCSCC2)C1", "Cc1nc(C[NH+]2CCN(Cc3ccc(F)cc3)CC2)c(C)s1", "Cc1ccc(CN2CCN(Cc3cc[n+]([O-])cc3)CC2)cc1", "[NH3+][C@H]1CCCC[C@H]1NC(=O)c1ccc(-c2ccc(I)cc2)nc1", "Fc1ccc(CN2CC[NH+](Cc3ccc(Br)cc3)CC2)nc1", "Cc1ncccc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)N2CCN(Cc3nnc(C)s3)CC2)s1", "CSc1ccc(C(=O)N2CCCC[C@@H]2c2ccc(C)cc2)cn1", "O=C(c1cnc2ccccc2n1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(c1ccc(Br)nc1)N1CCN(Cc2ccccc2F)CC1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ncccc3Br)CC2)nc1", "COc1nccc(C(=O)N2CCCC[C@@H]2c2ccc(Cl)cc2)n1", "CN1CCc2ccc(C(=O)N3CCC[C@H]3c3ccc(F)cc3)cc21", "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(F)cc2)CC1", "O=CN1CCN(c2ccccn2)CC1", "O=C([C@@H]1CCCC[NH2+]C1)N1CC[NH+](Cc2ccc(Br)cc2)CC1", "C[NH+]1CC[C@@H]2CN(C(=O)NCc3ccc(Cl)nc3)C[C@H]2C1", 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{"epoch": 134, "f_star": 0.6404053568840027, "n_oracle_calls": 16740, "epoch_fa_scores": [-0.9269645810127258, -0.4190007746219635, -0.9583024978637695, -0.32013657689094543, -0.37290406227111816, -1.235500454902649, -0.2691873610019684, -0.7473200559616089, -0.42989927530288696, -1.0868070125579834, -0.5663834810256958, -0.761696457862854, -1.1669065952301025, -0.43707218766212463, -0.5141420364379883, -0.4239630103111267, -0.27359575033187866, -0.35682734847068787, -0.27052634954452515, -0.9394052624702454, -0.7175918221473694, -0.7741999626159668, -0.43569162487983704, -0.4578218460083008, -1.0774509906768799, -1.7725281715393066, -1.075347661972046, -0.8930236101150513, -0.8123008012771606, -0.949537992477417, -0.4210093915462494, -0.42019641399383545, -0.4210452139377594, -0.5025079250335693, -0.7307571768760681, -1.6039764881134033, -0.7617784738540649, -1.0597312450408936, -0.46108198165893555, -0.4479268491268158, -0.35862720012664795, -0.4861181676387787, -0.7227420806884766, 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{"epoch": 135, "f_star": 0.6404053568840027, "n_oracle_calls": 16864, "epoch_fa_scores": [-0.6669046878814697, -0.5685423612594604, -0.9158637523651123, -0.9159172773361206, -1.017486333847046, -1.0447951555252075, -0.6937751770019531, -0.41469377279281616, -0.8824191093444824, -1.8493492603302002, -1.7841562032699585, -0.4964003264904022, -0.6888731122016907, -0.20746544003486633, -1.2434519529342651, -0.7870383262634277, -0.71644526720047, -1.2042819261550903, -0.544022262096405, -0.6523326635360718, -0.865755558013916, -1.363419771194458, -0.4242815673351288, -0.746837854385376, -0.4416513741016388, -0.4182906746864319, -0.7892906665802002, -1.0479315519332886, -0.7637094855308533, -0.8533083200454712, -0.705586314201355, -0.7539092302322388, -0.8453487157821655, -0.8674483299255371, -0.8206897974014282, -1.0312063694000244, -0.705697774887085, -1.1626954078674316, -1.0459390878677368, -1.0401982069015503, -0.658976674079895, -0.5940721035003662, -0.6655879020690918, 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{"epoch": 136, "f_star": 0.6404053568840027, "n_oracle_calls": 16988, "epoch_fa_scores": [-1.4558727741241455, -1.1170746088027954, -0.7555491328239441, -1.1272575855255127, -1.0732734203338623, -0.6160157918930054, -1.180229663848877, -0.9352920055389404, -1.2055814266204834, -0.9726501703262329, -1.5141793489456177, -0.9153728485107422, -0.7885132431983948, -1.1131935119628906, -0.8704251646995544, -1.0885783433914185, -0.7232710123062134, -1.1469388008117676, -0.8158074021339417, -1.251733422279358, -1.1440949440002441, -1.0878729820251465, -1.3534632921218872, -0.6611419916152954, -0.6488431692123413, -0.9629979729652405, -0.901894748210907, -1.091907024383545, -0.7464286684989929, -0.5990039110183716, -1.0675089359283447, -1.0173929929733276, -1.3789137601852417, -1.1741364002227783, -1.02731192111969, -0.941983699798584, -1.2059317827224731, -1.5103262662887573, -0.5043172836303711, -1.2962274551391602, -0.9505835771560669, -0.6645213961601257, -1.606497883796692, 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{"epoch": 137, "f_star": 0.6404053568840027, "n_oracle_calls": 17112, "epoch_fa_scores": [-0.5256627798080444, -0.8783130049705505, -0.5997410416603088, -1.0442172288894653, -0.8453012704849243, -0.6924675107002258, -0.8453381061553955, -1.219642996788025, -0.6684314012527466, -0.3225189447402954, -0.7865666151046753, -0.9047514200210571, -0.8222744464874268, -0.7544947862625122, -0.8785964250564575, -1.024781346321106, -0.8058148622512817, -0.7357372045516968, -0.15825653076171875, -1.0071252584457397, -1.2110919952392578, -0.8895224332809448, -1.0936700105667114, -1.1359182596206665, -0.8504016399383545, -0.7760151624679565, -0.6967644691467285, -0.7979986071586609, -0.6415501236915588, -0.7684807777404785, -0.574338436126709, -0.6976348757743835, -0.5475990772247314, -5.0, -0.9338487386703491, -1.1007448434829712, -0.8624210953712463, -0.7297387719154358, -1.0973396301269531, -1.0083407163619995, -1.0377131700515747, -0.15242429077625275, -0.9690578579902649, -1.104604959487915, 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"C[C@H]1CN(c2ccc(F)cc2)C(=O)N1C(=O)c1ccc(F)cc1", "Cn1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)nn1"], "t_gen": 40.935, "t_surrogate": 0.0, "t_oracle": 40.935, "t_ddpp": 4.841, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3450, "cumulative_ddpp_steps": 6900, "wall_sec": 6520.882, "elapsed_sec": 45.775}
{"epoch": 138, "f_star": 0.6404053568840027, "n_oracle_calls": 17236, "epoch_fa_scores": [-0.45454320311546326, -0.8051652312278748, -1.0852147340774536, -0.674599826335907, -0.5675660967826843, -1.4197355508804321, -0.8561728000640869, -1.1876261234283447, -0.5895781517028809, -1.0667920112609863, -0.4663338363170624, -0.7776901125907898, -1.8084235191345215, -1.0082725286483765, -1.816901683807373, -0.8094618320465088, -0.7444905042648315, -0.9621825218200684, -0.8305279016494751, -0.6921444535255432, -1.2574636936187744, -1.0637249946594238, -0.6991330981254578, -0.8849988579750061, -0.7606782913208008, -0.8528791069984436, -0.8564754724502563, -0.5935428142547607, -1.9504761695861816, -0.7151766419410706, -0.7023343443870544, -0.977094829082489, -0.46141666173934937, -0.5301113724708557, -0.9776558876037598, -0.7246732115745544, -1.0183531045913696, -0.7811498641967773, -0.42548882961273193, -0.7021048665046692, -0.9686744809150696, -1.1527024507522583, -0.771797239780426, 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-1.8548475503921509, -0.8732070922851562, -0.915347158908844, -0.9351047277450562, -0.8996943235397339, -0.8604702353477478, -0.451106458902359, -0.6033655405044556, -0.652171790599823, -0.7551677227020264, -0.7163804173469543, -0.3486473262310028, -1.0452691316604614, -0.8192532658576965, -0.5926070809364319, -0.9066413640975952, -0.6483744382858276, -0.7956963181495667, -0.8455294370651245, -0.804069459438324, -0.6713253259658813, -0.6388068199157715, -1.1126443147659302, -1.2194546461105347, -0.4876752197742462, -0.7491613626480103, -1.0090481042861938, -0.7080509662628174, -0.8129903674125671, -0.8686754107475281, -1.5167759656906128, -0.7528631091117859, -0.2126903384923935, -0.8410438299179077], "epoch_fa_smiles": ["O=C(c1ccc2ccc(F)cc2n1)N1CCN(c2ccc(F)cc2)CC1", "CC(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccnn2C)CC1", "CC(=O)N1CCN(C(=O)Nc2ccc(F)c(F)c2)CC1", "O=C(Nc1nnn(-c2ccc(F)cc2)n1)c1ccc(Br)s1", "Fc1ccc(-c2nnc(CNc3ccc(F)cc3F)s2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1F", "Cc1ccc(-c2nnc(NC(=O)c3ccn(C)n3)s2)cc1", "O=C([C@@H]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1", "Fc1ccc(-c2nnc(NCc3ccc([I+])cc3)s2)c(F)c1", "c1ccc(-c2ccc(-c3noc(Cc4cccnc4)n3)cc2)nc1", "O=C(c1ccc(F)cc1)N1CCN(c2nc(O)c3ccccc3n2)CC1", "O=C(Nc1ccc(N2CC[NH2+]CC2)nc1)c1ccc(F)cc1F", "c1ccc(CCN2CCNCC2)nc1", "Nc1cccnc1N1CCN(C(=O)Nc2ccc(F)cc2)CC1", "Cc1ccc(Nc2ccccc2)cc1", "O=C(Nc1ccc(N2CCCCC2)cc1)c1nccc(F)c1F", "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCSCC2)nc1", "Cn1cc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)nn1", "Cc1nnc(CC(=O)Nc2ccc(-c3nn[n-]n3)cc2)s1", "O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccc(F)cc2)CC1", "C[NH+]1CCN(c2ccc(NCc3ccc(F)cc3)cn2)CC1", "CS(=O)(=O)c1ccc(-c2nc(Cc3ccc(F)cc3)no2)cc1", "Cc1ccc(C(=O)N[C@@H](C)Cc2ncc(F)cc2Cl)cn1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)n1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(F)cc1F", "O=C(NC1CCN(c2ccccc2F)CC1)c1ccc(F)cn1", "Cc1nsc(NC(=O)c2ccn(-c3ccc(F)cc3)n2)n1", "Cn1ncc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "Cc1nn(C)cc1C=O", "CSc1ccc(C(=O)N2CCN(c3cccc(F)c3)CC2)nn1", "OC(CN1CCN(c2ccc(F)cc2)CC1)=NCc1ccc(F)cc1F", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccc(F)cc2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nc2ccccc12", "Cc1nc(NC(=O)c2nnc(-c3ccc(F)cc3)s2)ns1", "CCc1nnc(CNC(=O)c2ccc(Cl)nc2)s1", "Cc1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1[N+](=O)[O-]", "O=C(NC1(c2ccc(Br)cc2)CCC1)c1ccc(F)nc1", "CC1(C)C[C@@H](C(=O)Nc2ccc(-c3nn[n-]n3)nc2)CS1", "Fc1ccc(-c2nnc(CNc3ncc(F)cc3F)s2)cc1", "O=C(Nc1ccc(N2CCCCC2)cc1)c1ncc(F)cc1Cl", "O=C(C[NH+]1CCc2ncsc2C1)NCc1ccc(Br)cc1", "O=C(NC[C@H](O)Cc1ccc(F)cc1)c1ccc(Br)cn1", "O=C(NCc1ccc(Br)cc1)c1cc2cc(Cl)ccc2s1", "O=C(Nc1nc2ncccc2s1)c1ccc(N2CCCC2)cc1", "CCc1nnc(C[NH+]2CCN(c3ccc(F)c(F)c3)CC2)s1", "CC(C)(C)c1nsc(C[NH+]2CCC(N3CCOCC3)CC2)n1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2Cl)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(Cc2ccccc2Cl)CC1", "Cc1nsc(NC(=O)c2ccnn2-c2ccc(F)cc2)n1", "O=C(NC1CCN(c2ncccn2)CC1)c1cc(F)ccc1Cl", "Fc1ccc(-c2nnc(NCc3ccc(F)cc3F)s2)cc1", "Fc1ccc(CCSc2nnc(-c3ccc(F)cc3)s2)cc1", "O=C(Nc1ncnc(-c2ccccc2)n1)c1ccc(F)cc1Cl", "O=C(c1ccc(F)c(F)c1F)N1CCN(c2cccc(F)c2)CC1", "O=C(c1ccnc2cc(O)ccc12)N1CCN(c2cccc(F)c2)CC1", "O=C(c1ccc(F)cc1F)N1CCN(Cc2ccccn2)CC1", "C[NH+]1CCN(C(=O)NCc2nc(-c3ccccc3F)ns2)CC1", "Cc1nnc(C[NH+]2CCN(Cc3ccc(F)cc3F)CC2)s1", "O=C(c1ccc(F)cc1)N1CCNCC1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ncccc2Cl)CC1", "Cc1ccc(C[NH2+]C2CCN(c3ccc(Br)cn3)CC2)cc1", "O=C1CS[C@@H]2[C@H](CCN2c2ccc(F)cc2)C(=O)N1c1ccc(F)cc1", "Nc1cc(Br)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(F)cc1F", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cn1", "Cc1ccc(C(=O)N2Cc3ccccc3C[C@@H]2c2ccc(F)cc2)cn1", "COc1ccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)cn1", "O=C(Nc1ccc(F)cc1F)c1ccc(N2CCSCC2)nc1", "Cc1ccc(C)c(N2CC[C@H]3CN(C(=O)c4ccc(F)cn4)C[C@@H]3C2)n1", "Cc1ncc(Cl)c(C(=O)Nc2ccc(N3CCCCC3)cc2)n1", "O=C(Nc1ccc(F)cc1)c1ccn(-c2ncc(F)cc2F)n1", "O=C(Nc1ccccc1)N1CCN(c2ncc(Cl)cc2Cl)CC1", "Fc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1F", "O=C(Cc1nc2ccccc2s1)NCc1ccc(F)cc1", "O=C(c1ccc(F)cn1)N1CC[C@@H]2[C@H]1CCN2c1ccc(F)cc1", "Cc1nsc(NC(=O)c2cn(-c3ccc(F)cc3)nn2)n1", "Cc1nsc(NC(=O)c2scnc2-c2ccc(F)cc2)n1", "O=C(c1ccc(F)cn1)N1CCc2ncnc(-c3ccc(F)cc3)c2C1", "Cc1nsc(NC(=O)c2nnn(-c3ccc(F)cc3)n2)n1", "Cn1cc(C(=O)Nc2cn(-c3ccc(F)cc3)nn2)cn1", "CC(=O)N1CCC[C@H](C(=O)Nc2ccc(F)c(Br)c2)C1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)cs1", "O=C(c1ccc(F)cc1)N1CCCN2CCCC2(c2ccc(F)cc2)C1", "O=C(c1ccc(F)cc1)N1CCC(C2CC2c2ccc(F)cc2)C1", "Cc1nnc(CN2CCN(C(=O)c3nnc(C)s3)CC2)s1", "Cc1ccc(-c2ncc(C(=O)Nc3nc(C)ns3)s2)cc1", "Cn1cc(NC(=O)c2cnc(-c3ccc(F)cc3)s2)nn1", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)cn2)CC1", "O=C(c1nc(F)ccc1F)N1CC[NH+](CC2CCCCC2)CC1", "Cc1ccc(Br)c(C(=O)Nc2ccc(N3CCOCC3)nc2)n1", "Cc1nnc(NC=O)s1", "CSc1ccc(C(=O)N2CCN(c3ccc(N)cn3)CC2)cc1", "Fc1ccc(CNc2ncc(-c3ccccc3)nn2)cc1F", "O=C(Nc1cnn(-c2ccccc2)c1)c1ccc2n[nH]nc2c1", "[NH3+]C[C@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1", "O=C(N1CCN(c2ccc(F)cc2)CC1)N1CC[C@@H](c2ccccn2)C1", "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ncc(F)cc2F)CC1", "Cc1nnc(CN2CCN(Cc3ncc(F)cc3F)CC2)s1", "O=C(NCCc1ccc(Br)cc1)c1cc(F)c(F)cc1F", 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"O=C(c1ccc(Cl)c2nccnc12)N1CCN(c2ccc(F)cc2)CC1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ccncc2Cl)CC1"], "t_gen": 41.295, "t_surrogate": 0.0, "t_oracle": 41.295, "t_ddpp": 4.647, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3475, "cumulative_ddpp_steps": 6950, "wall_sec": 6566.825, "elapsed_sec": 45.942}
{"epoch": 139, "f_star": 0.6404053568840027, "n_oracle_calls": 17360, "epoch_fa_scores": [-1.3940316438674927, -0.6482836604118347, -1.62928307056427, -1.8898926973342896, -0.6484658718109131, -1.9099359512329102, -0.7276651263237, -0.4371962249279022, -0.7784773707389832, -0.9775077700614929, -1.7630823850631714, -1.8893870115280151, -0.9987648725509644, -0.9444028735160828, -0.8140898942947388, -1.896770715713501, -0.5732542276382446, -0.8908147215843201, -1.612113118171692, -0.5580193400382996, -1.3522907495498657, -0.7638512849807739, -0.5756667256355286, -0.5840772986412048, -0.7531916499137878, -1.1441947221755981, -0.5258198380470276, -0.8818352222442627, -0.9320294260978699, -1.859347939491272, -1.3495967388153076, -0.7704001665115356, -1.9076142311096191, -1.9684977531433105, -1.1001147031784058, -0.7961344122886658, -0.6463994383811951, -0.7605283260345459, -0.6811539530754089, -1.4821298122406006, -1.3066762685775757, -0.8986312747001648, -0.7062997817993164, 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{"epoch": 140, "f_star": 0.6404053568840027, "n_oracle_calls": 17484, "epoch_fa_scores": [-0.9919053316116333, -1.1782104969024658, -0.9702978134155273, -0.8446680307388306, -2.009904384613037, -1.314479947090149, -0.829988956451416, -0.9157307744026184, -0.7522099614143372, -0.7497255802154541, -0.5523436069488525, -1.9543825387954712, -0.9938184022903442, -0.7279695272445679, -1.0608681440353394, -0.8903027772903442, -0.7656677961349487, -0.9650537967681885, -0.8856051564216614, -0.8677517175674438, -0.8285739421844482, -5.0, -0.38564926385879517, -1.3250023126602173, -0.6506893038749695, -0.5290626883506775, -0.7038493752479553, -0.7533469796180725, -0.7287335991859436, -0.7134161591529846, -0.9077408909797668, -1.1086000204086304, -0.5612378716468811, -0.4483692944049835, -1.3250025510787964, -0.6452550888061523, -0.5814157128334045, -1.8352915048599243, -0.561117947101593, -0.6831436157226562, -0.5012361407279968, -0.45700332522392273, -0.31978675723075867, -0.19698740541934967, 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"t_gen": 50.05, "t_surrogate": 0.0, "t_oracle": 50.05, "t_ddpp": 4.449, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3525, "cumulative_ddpp_steps": 7050, "wall_sec": 6666.136, "elapsed_sec": 54.499}
{"epoch": 141, "f_star": 0.6404053568840027, "n_oracle_calls": 17608, "epoch_fa_scores": [-0.4504357576370239, -0.39905670285224915, -0.6205800175666809, -0.4315744638442993, -0.6233431696891785, -1.7655985355377197, -1.8151382207870483, -1.1453922986984253, -0.901029646396637, -1.6861504316329956, -0.706817090511322, -0.926243245601654, -0.5973369479179382, -0.4597790241241455, -1.4037580490112305, -2.0748043060302734, -1.1094279289245605, -0.8106778264045715, -1.8023747205734253, -0.8879586458206177, -1.0453764200210571, -1.2919726371765137, -0.8944278359413147, -0.9415735602378845, -1.323256492614746, -1.557659387588501, -1.3324735164642334, -1.4566270112991333, -0.82421875, -0.6286658644676208, -1.0657235383987427, -1.5674751996994019, -1.1160767078399658, -0.9308199286460876, -1.6226760149002075, -1.0570818185806274, -1.2182003259658813, -0.5811757445335388, -1.2503478527069092, -0.8589110374450684, -1.2372310161590576, -0.9344053268432617, -1.0481102466583252, 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6715.669, "elapsed_sec": 49.532}
{"epoch": 142, "f_star": 0.6404053568840027, "n_oracle_calls": 17732, "epoch_fa_scores": [-1.010261058807373, -1.6823140382766724, -1.9428331851959229, -0.7850381135940552, -0.3520185947418213, -0.6001592874526978, -0.7442196607589722, -0.8179669380187988, -1.3756177425384521, -1.144875407218933, -0.7159610986709595, -1.0835286378860474, -1.0051965713500977, -0.8643141388893127, -1.1551471948623657, -1.9915257692337036, -1.626204013824463, -1.1820266246795654, -0.8951930403709412, -0.9881761074066162, -1.5518949031829834, -1.8903746604919434, -0.6986585855484009, -0.5872887969017029, -0.8329215049743652, -1.0353455543518066, -0.13195501267910004, -0.9067336320877075, -0.19967041909694672, -1.8158085346221924, -1.9316051006317139, -1.9773777723312378, -2.114471912384033, -1.5664559602737427, -0.8832023739814758, -1.2374950647354126, -0.575619637966156, -1.8368593454360962, -1.0554412603378296, -0.783162534236908, -0.8367782831192017, -0.9009384512901306, -0.7782694101333618, 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"cumulative_ddpp_steps": 7250, "wall_sec": 6886.135, "elapsed_sec": 48.215}
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"C[C@H](CN1CCN(C(=O)c2nncs2)CC1)c1ccc(F)cc1", "O=C(Cc1ccc(Br)cn1)N1CCCC[C@@H]1c1ccc(F)c(F)c1", "O=C(Cc1ccc(F)cc1)N1CCCC[C@H]1c1ccc(F)cc1F", "COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(Br)cc2)nn1", "COc1ccc(C(=O)N2CCCC[C@H]2c2ccc(F)cc2)nn1"], "t_gen": 39.003, "t_surrogate": 0.0, "t_oracle": 39.003, "t_ddpp": 4.735, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3650, "cumulative_ddpp_steps": 7300, "wall_sec": 6929.874, "elapsed_sec": 43.739}
{"epoch": 146, "f_star": 0.6404053568840027, "n_oracle_calls": 18228, "epoch_fa_scores": [-1.411243200302124, -0.7904565930366516, -0.8939293622970581, -1.0972833633422852, -0.6341162323951721, -1.506445288658142, -1.0593565702438354, -0.8625766038894653, -0.9649246335029602, -1.30742609500885, -0.6306767463684082, -0.8449232578277588, -0.6692807078361511, -1.0350795984268188, -0.6594500541687012, -1.413254737854004, -0.3679823875427246, -0.639354944229126, -0.7575231194496155, -0.9341040253639221, -0.791969358921051, -0.78244549036026, -0.6014304757118225, -1.4112579822540283, -0.7559506893157959, -1.1925064325332642, -0.9629276394844055, -1.3307809829711914, -0.8985170125961304, -0.8217813968658447, -0.806393563747406, -0.8588553667068481, -0.5181599259376526, -0.7103452086448669, -0.8599693775177002, -0.7813754677772522, -0.6154061555862427, -0.6668636798858643, -1.061453104019165, -0.5836461782455444, -0.7199732065200806, -0.514887809753418, -1.0310289859771729, 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{"epoch": 148, "f_star": 0.6404053568840027, "n_oracle_calls": 18476, "epoch_fa_scores": [-0.41112494468688965, -0.888701856136322, -0.844682514667511, -1.380386471748352, -0.8538421392440796, -1.04936945438385, -0.5779845714569092, -1.1672232151031494, -0.9927157163619995, -1.8963550329208374, -0.8698965907096863, -0.7585766315460205, -0.788316011428833, -1.7174148559570312, -0.9947472810745239, -1.2375893592834473, -0.8892264366149902, -0.8413768410682678, -0.7844213843345642, -0.9952818751335144, -0.701675534248352, -0.47257480025291443, -0.7970543503761292, -0.6916964054107666, -0.8668059706687927, -0.5028088688850403, -1.6742714643478394, -1.4655038118362427, -0.9478221535682678, -1.0418872833251953, -0.7432984113693237, -0.82635498046875, -0.6745136380195618, -0.844848096370697, -0.681235134601593, -0.8963179588317871, -0.7353358268737793, -1.7609823942184448, -0.8354601860046387, -0.631834864616394, -0.6842058897018433, -0.6578754782676697, -0.8664965629577637, 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"O=C(c1ccc(I)cc1)N1CCN(C(=O)c2nn[nH]n2)CC1", "O=C(CN1CC[NH2+]CC1)NCc1nc2ccc(Br)cc2s1", "Cc1nc2ccc(NC(=O)NC3CC[NH+](C)CC3)cc2s1", "N#CCC(=O)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1", "O=C(c1nccnc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "O=C(Nc1ccccc1F)N1CCN(c2ncc(Cl)cn2)CC1", "O=C(NCc1ccccn1)Nc1ccc(Br)nc1", "O=C(Nc1ncccn1)N1CCN(c2ccc(F)cc2F)CC1", "O=C(CCCc1ccc(F)cc1)N1CCN(c2ccc(F)cc2F)CC1", "CCc1ccc(C(=O)N2CCN(c3ncc(Cl)cn3)CC2)cc1", "O=C(CCCc1ccc(F)cc1F)N1CCN(c2ccc(F)cn2)CC1", "NC(=O)N[C@@H]1CCCN(c2ccccc2)C1", "O=C(Nc1nc2ccc(F)cc2s1)N[C@H]1CCC[C@@H](F)C1", "c1cnnc(N2CCNCC2)c1", "Fc1cccc(N2CCNCC2)c1F", "CN1CCNCC1", "c1ccc(N2CCNCC2)nc1", "O=C(Nc1cc(F)ccc1I)N1CCO[C@H](c2ccncc2)C1", "O=C(Nc1nc(-c2ccccc2)ns1)c1nsc2ccccc12", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cn1", "O=C(CN1CCC(S(=O)(=O)c2cccnc2)CC1)c1ccccc1", "c1ccc(-c2nsc(Nc3ccc(N4CCOCC4)cc3)n2)nc1", "c1ccc(-c2nsc(CN3CCN(c4ccccn4)CC3)n2)cc1", "O=C(c1ccncc1F)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(Nc1ccccc1F)N1CCN(c2ncc(F)cn2)CC1", "O=C(Nc1ccc(F)cc1)N1CCN(c2ncncc2Br)CC1", 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{"epoch": 149, "f_star": 0.6404053568840027, "n_oracle_calls": 18600, "epoch_fa_scores": [-0.6303489208221436, -1.3242698907852173, -0.49918133020401, -0.8242870569229126, -1.6377580165863037, -0.6206852197647095, -0.8781733512878418, -1.1100305318832397, -0.8817325234413147, -1.3242825269699097, -0.9397383332252502, -1.4009169340133667, -0.9015272855758667, -0.9182705879211426, -1.6663728952407837, -0.36947527527809143, -1.5727057456970215, -0.8833035230636597, -0.8661026358604431, -0.5618385076522827, -0.8987501263618469, -0.8584710955619812, -0.9032310843467712, -0.7930625081062317, -1.1697349548339844, -2.0347862243652344, -0.6410818099975586, -0.9092988967895508, -0.7295205593109131, -1.041712760925293, -0.47810813784599304, -0.7877375483512878, -0.5996021032333374, -0.9326403141021729, -0.7197105884552002, -0.7706026434898376, -0.3058422803878784, -0.8652607202529907, -0.7109135985374451, -0.6109870076179504, -0.26763829588890076, -0.6657389402389526, -0.7552425265312195, 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"O=C(NCc1ccc(Br)cc1)c1nc2cc(F)ccc2s1", "C[C@@H]1CN(c2nc3ccccc3s2)CC[NH+]1Cc1cc(F)cc(F)c1", "O=C(c1nc(Cc2ccccc2)ns1)N1CCc2cn[nH]c2C1", "CS(=O)(=O)c1ccc(-c2nnnn2Cc2ccc(F)cc2)cc1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)nc1", "COc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nn1", "FC(F)(F)c1nccc(-n2nnnc2Cc2ccccc2)n1", "FC(F)(F)c1nnc(N2CC[NH+](Cc3ccccc3)CC2)s1", "CSc1nnc(N)s1", "Nc1nc(-c2ccc(F)cc2)ns1", "C[C@H]1CCCN(c2ccc(CNc3cc(N)ncn3)cc2)C1", "O=C(Nc1nccc(Cl)n1)c1ccc(N2CCCC2=O)cc1", "Fc1ccc(CCNc2nnc(-c3ccc(Cl)cc3)s2)cc1", "CCc1ccc(NC(=O)CCc2ccc(F)c(Br)c2)cn1", "[NH3+][C@@H](Cc1ccc(F)cc1)CS(=O)(=O)Nc1cc(F)cc(F)c1", "Cc1nnc(N2CC(C(=O)Nc3cc(Cl)ccc3F)C2)s1", "Cc1nnc(SCc2ccc(F)cn2)n1-c1ccccc1F", "C[C@@H]1CN(c2ccc(C(=O)Nc3ccccc3Br)cn2)CC[NH2+]1", "CN1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc21", "Cc1cc(C(=O)N2CCN(c3ccc(F)cn3)CC2)c2ccccc2n1", "O=C(c1ccc(F)cc1)N1CCCCC1", "C[C@@H]1CN(C(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc2S1", "Fc1ccc(CN2CCN([CH-]c3ccc(Br)cc3)CC2)cc1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", 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{"epoch": 150, "f_star": 0.6404053568840027, "n_oracle_calls": 18724, "epoch_fa_scores": [-0.761326253414154, -1.6800605058670044, -1.5199922323226929, -0.7992638349533081, -0.8637549877166748, -0.9138897061347961, -0.8415630459785461, -0.9575137495994568, -0.8424649834632874, -1.0696179866790771, -0.4818667471408844, -0.5070478916168213, -1.0293751955032349, -1.252258062362671, -1.1321568489074707, -0.8210455179214478, -1.4126873016357422, -0.921392023563385, -0.8329374194145203, -0.46241888403892517, -0.7963876128196716, -0.7705875635147095, -1.0936719179153442, -0.6973955035209656, -0.8086990118026733, -1.003618597984314, -1.0675065517425537, -0.7052097916603088, -1.039397954940796, -0.6011468172073364, -2.030449390411377, -1.1809189319610596, -0.49235108494758606, -0.655765175819397, -0.8285901546478271, -0.6647816896438599, -0.6743326187133789, -1.0419034957885742, -0.8252845406532288, -1.0140358209609985, -0.5111116766929626, -0.85588538646698, -0.5335990786552429, 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"CCCCCCCCCCCCCCCCCCC(=O)O", "C", "Clc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "Fc1ccc(OCc2nc(-c3ccc(F)cc3F)ns2)cc1", "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCOCC2)nc1", "Cc1nc(Br)ccc1NC(=O)N1CCN(c2ccccc2)CC1", "Clc1nc2ccccc2nc1CSc1nc(-c2ccccc2)ns1", "C[C@H]1C[C@@H]([NH2+]Cc2ccc(N3CC[NH+](C)CC3)cc2)CCO1", "O=C(c1ccc(F)c2ccccc12)N1CCN(c2ccc(F)cn2)CC1", "Cc1ccc(NC(=O)N2CCN(c3ccc(F)cn3)CC2)nc1", "O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cn1", "O=C(Nc1ccc(N2CCSCC2)cc1)c1ccc(Cl)cc1Br", "Cc1ccc(CN[C@H]2CCCN(c3ccc(Cl)cc3)C2)nn1", "C[NH+]1CCN(c2cccc(CNc3ncc(Br)cn3)c2)CC1", "COc1ccc(N2CCN(C(=O)c3ccc(Cl)nc3)CC2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(F)cc3)s2)s1", "c1ccc(CSc2ccc(N3CSc4ccccc4C3)cc2)cc1", "Fc1ccc(-c2noc(COc3cc(Cl)ccc3F)n2)cc1", "O=C(Nc1ccc(F)nc1F)c1ccc(-c2ccccc2)nc1", "O=C(Nc1ccc(Cl)cc1F)N1CCN(c2ccncc2)CC1", "CSC1CCN(C(=O)c2ccc(N3CC[NH+](C)CC3)nc2)CC1", "Cc1ccc2c(c1)CN(C(=O)c1ccc(N3CC[NH+](C)CC3)nc1)CC2", "Cc1nnc(CN2CCN(Cc3ccc(F)cc3)CC2)n1C", "CN1CCN(Cc2ccc(Sc3ccc(Br)cc3)cc2)CC1", 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25, "n_valid": 124, "cumulative_diffusion_passes": 3775, "cumulative_ddpp_steps": 7550, "wall_sec": 7165.229, "elapsed_sec": 49.414}
{"epoch": 151, "f_star": 0.6404053568840027, "n_oracle_calls": 18848, "epoch_fa_scores": [-0.8731781244277954, -0.6391663551330566, -1.1954703330993652, -0.7390817999839783, -0.3937743604183197, -0.6172727942466736, -0.7967383861541748, -0.27050575613975525, -0.6306125521659851, -1.0407445430755615, -0.9929053783416748, -1.188788652420044, -1.3119646310806274, -1.202624797821045, -1.483128309249878, -0.8500179052352905, -0.6115188002586365, -0.7064846158027649, -0.653033435344696, -1.2668143510818481, -0.6332473158836365, -0.7340684533119202, -0.6905807852745056, -0.721589207649231, -0.814093828201294, -0.8914792537689209, -1.2535758018493652, -1.67266047000885, -1.1508709192276, -1.7942224740982056, -0.8998318910598755, -1.0537827014923096, -1.0519517660140991, -0.8274644613265991, -0.8089306950569153, -1.2934576272964478, -1.0449061393737793, -0.864902675151825, -0.6077044606208801, -0.830893337726593, -1.2294656038284302, -1.1658101081848145, -1.4796035289764404, 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-0.7974367737770081, -1.7016196250915527, -0.736411988735199, -0.8104643821716309, -0.6353452205657959, -0.9497483372688293, -0.7870982885360718, -0.774531900882721, -0.829125165939331, -0.5940133929252625, -1.0309945344924927, -0.8667226433753967, -1.1160224676132202, -0.8412789702415466, -1.6918208599090576, -1.0608384609222412, -0.7449781894683838, -0.7712100744247437, -0.8989809155464172, -0.6636866927146912, -0.9708664417266846, -0.7399904727935791, -0.7351988554000854, -0.9551764130592346, -0.6294069290161133, -1.24871027469635, -0.9150115251541138, -1.0639692544937134, -1.357237696647644, -0.7205629348754883, -0.5750340819358826, -0.6102612614631653, -0.7324523329734802, -0.5997278094291687], "epoch_fa_smiles": ["O=C(Nc1ccc(N2CCOCC2)nc1)c1cc(F)ccc1Cl", "O=C(CCc1ccc(F)cc1)N1CCC(c2nc3ccccc3s2)CC1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cn1", "CC(C)c1nsc(N2CCN(Cc3ccc(F)cc3)CC2)n1", "Fc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)s2)cc1", "O=C(NC1CCN(c2ncc(F)cn2)CC1)c1ccc(Cl)nc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ncccc1F", "Fc1ccc2nc(-c3ccc(-c4nnn(-c5ccccc5)n4)cc3)sc2c1", "Fc1ccc(-c2ncnc(CNc3ccc(Cl)nn3)n2)cc1", "Fc1ccc(CN2CCN(Cc3ccc(Br)cn3)CC2)cc1", "C[C@@H]1CS[C@@H](C)C[NH+]1Cc1ccc(C(=O)N2CCCCC2)cc1", "O=C(N1CCN(Cc2ccc(F)cc2)CC1)C1(F)CCC1", "CC(C)C(N)C(=O)Nc1ccc(Sc2ccccc2)cc1", "O=C(Nc1ccc(Cl)cc1)N1CCCN(c2ccccc2)CC1", "c1ccc(-c2nsc(CNCC3CCCC3)n2)cc1", "Cc1nc(CN2CCN(Cc3ccc(Br)cc3)CC2)n(C)n1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)s1", "Cc1csc(-c2ccc(C(=O)Nc3nnc(C)s3)cc2)n1", "CSc1nnc(Nc2ccc(Br)cc2)n1-c1ccc(F)cc1", "Cc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)nc1)c1nc2ccccc2s1", "O=C(NCc1nc2ccccc2s1)c1ccc2ccccc2n1", "O=C(Nc1nnc(-c2ccccc2)s1)c1nc2ccccc2s1", "O=C(Nc1nc2ccccc2s1)N1CCC(c2nn[n-]n2)CC1", "O=C1[C@@H](CN2CCCC2)CCN1c1ccc(-c2nn[n-]n2)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "[NH3+][C@@H]1CCC[C@H](NC(=O)C(=O)Nc2ccc(Br)cc2)C1", "NC(=O)C(=O)Nc1ccc(Cl)nn1", "Cc1cnc(CN2CCN(Cc3ccccc3)CC2)nc1O", "Clc1ccc(CC2CCC2)cc1", "c1ccc(-c2nc(CN3CCN(c4ccncn4)CC3)n[nH]2)cc1", "c1ccc(-c2nnc(Nc3ccc(N4CCOCC4)cc3)s2)cc1", "N#CCc1ccc(NC(=O)Cc2nc3ccccc3s2)cc1", "O=C(NCc1nc2ccccc2s1)c1ccc2ccccc2n1", "Cc1nsc(C(=O)N2CC[C@H](Cc3ccc(F)cc3)C2)n1", "Cc1ccc(CC(=O)N2CCN(Cc3ncccn3)CC2)cc1", "O=C(Nc1ccc(N2CCNC2=O)cc1)c1ccc(Br)cn1", "Cc1cc(-c2ccc(Br)cc2)nc(NCc2ccccn2)n1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)nc1", "O=C(CSc1nc2ccccc2s1)Nc1ccc(Br)cn1", "c1ccc(Cc2nnc(SCC3CCCC3)s2)nc1", "c1ccc(Sc2ccc(CN3CCc4ccccc4C3)cc2)cc1", "NC(=O)CSc1nc2ccccc2s1", "Cc1cc(C(=O)NCc2nc3ccccc3s2)ccc1Cl", "O=C(c1ncc(Cl)cc1F)N1CC[NH2+]C[C@H]1Cc1ccccc1", "O=C(NC1CCN(c2nccnc2Cl)CC1)c1ccc(F)cc1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Br)cn3)CC2)cc1", "CSc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)nn1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cccc2snnc12", "Cc1nnc(SCc2ccccc2F)n1-c1ccc(Cl)cc1", "Fc1ccccc1C[NH2+]C1CCN(c2ncc3ccsc3n2)CC1", "Cc1ccc(-n2c(C)nnc2SCc2ccccc2Cl)cc1", "O=C(Nc1nc2ccccc2s1)N1CC[C@@H](c2ccccc2)C1", "O=C(Nc1ncc(Br)cc1Cl)c1ccc(-c2ccccc2)nc1", "O=C(Nc1ccc(-c2ccc(F)cc2)nn1)c1ccc(Cl)nc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(Nc1cnc2ccccc2n1)Nc1nc2ccccc2s1", "O=C(NCc1nc2ccccc2s1)[C@H]1CCc2ccccc2C1", "COc1cnc(C(=O)NCc2ccccc2Cl)c(Cl)n1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccccc2F)CC1", "C[C@@H](Cc1ccccc1)Nc1nnc(-c2ccc(Br)cc2)s1", "O=C(Nc1ccc(-c2ccccn2)cc1)c1ncc(Cl)cc1F", "O=C(Cc1ccc(Br)nc1)NCc1nc2ccccc2s1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)nc1", "CC(=O)N[C@H]1C[C@@H](C)CN1c1nc(-c2ccccc2)ns1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1cc(Cl)ncc1Cl", "c1cnc(C2CCN(Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "[NH3+][C@@H]1CCC[C@H](C(=O)N2CC[NH+](Cc3ccccc3Br)CC2)C1", "CC(C)(C)CC(=O)Nc1nc(Cc2cccc(F)c2)ns1", "Cn1nnnc1-c1cccc(-c2nsc(Nc3ccccn3)n2)c1", "Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1cc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)sn1", "O=C(Nc1ccc(O)cc1)C(=O)Nc1ccc(Cl)cc1", "[CH2][C@@H](C(=O)NCc1ccc(Br)cc1)C(=O)N1CCCC1", "c1ccc(CNc2nnc(CC3CCCC3)s2)cc1", "Clc1nnc(-c2ccccc2)c(NCc2ccc(Br)cc2)n1", "Cc1sc(-c2ccncc2)nc1CNc1cnc2ccccc2n1", "c1ccc(-c2nnc(C[NH+]3CCN(c4ccccc4)CC3)s2)cc1", "c1ccc(-c2noc(C[NH+]3CCN(c4ccccn4)CC3)n2)cc1", "Cn1c(NCc2ccc(F)cc2)nnc1-c1ccc(Cl)cc1", "Fc1ccc(C[NH+]2CCC(Nc3cnc(Br)cn3)CC2)cc1", "O=C(NCc1nc2ccccc2s1)c1cnc2ccccc2n1", "O=C(Nc1ccc(-c2nn[n-]n2)cn1)c1nc2ccccc2s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1", "O=C(Cc1ccc(Br)nc1)NCc1nc2ccccc2s1", "C[NH+]1CCN(c2ccc(C(=O)N[C@H]3CCC[C@H](F)C3)cc2)CC1", "Fc1ccc(-c2ncnc(NCc3ccc(Cl)nc3)n2)cc1", "O=C(NCc1nc2ccccc2s1)c1ccc([O-])c(F)c1", "O=C(NCc1nc2ccccc2s1)c1ccc2ccccc2n1", "O=C(Nc1ncc(Br)cc1F)c1cccc(N2CCOCC2)c1", "NCCc1nc(-c2ccccc2)n[nH]1", "O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(Cl)cc2s1", "Cc1ccc(-c2nsc(NC(=O)c3cc(C)[nH]n3)n2)cc1", "O=C(NCc1nc2ccccc2s1)c1ccc2cccnc2n1", "O=C(Cc1ccc(F)cn1)NCc1nc2ccccc2s1", "O=C(Nc1cc(Br)ccc1F)N1CCN(c2ccccn2)CC1", "O=C(Nc1ccc(-c2ccccc2)c(F)c1)c1ccc(Cl)nn1", "O=C(Nc1nc2ccccc2s1)c1cnn(-c2ccccc2)n1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "O=C(CSc1nc2ccccc2s1)Nc1ccc(Br)cc1", 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{"epoch": 2, "f_star": -0.43367621302604675, "n_oracle_calls": 372, "epoch_fa_scores": [-0.9997228384017944, -1.2688541412353516, -1.348320722579956, -1.388492226600647, -1.1504490375518799, -1.5558907985687256, -1.0912562608718872, -1.3934825658798218, -1.29052734375, -1.076387882232666, -1.5688996315002441, -1.1434282064437866, -0.9963324666023254, -1.454558253288269, -1.185471773147583, -1.1234326362609863, -1.1905086040496826, -1.3819105625152588, -1.4960567951202393, -1.094088077545166, -1.0608901977539062, -1.1655904054641724, -1.0898656845092773, -1.5137840509414673, -1.567867636680603, -1.6227720975875854, -1.0554612874984741, -0.7237206101417542, -1.2687758207321167, -1.0502188205718994, -1.1047613620758057, -1.4527133703231812, -1.6904680728912354, -1.3566062450408936, -1.1009231805801392, -1.023224115371704, -1.211268424987793, -1.1480478048324585, -1.1296701431274414, -1.2783690690994263, -1.1200133562088013, -0.9514642357826233, -1.171509027481079, -1.1134772300720215, 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"O=C(c1ccc(Cl)cc1Cl)N1CCC(Cc2ccccc2)CC1", "CC1CC(NCc2ccc(F)cc2)CCN1c1ccccc1", "CC(CC(=N)O)Nc1ccc(Oc2ccc(F)cc2)cc1"], "t_gen": 34.278, "t_surrogate": 0.0, "t_oracle": 34.278, "t_ddpp": 4.377, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 75, "cumulative_ddpp_steps": 150, "wall_sec": 115.068, "elapsed_sec": 38.656}
{"epoch": 3, "f_star": -0.34740957617759705, "n_oracle_calls": 496, "epoch_fa_scores": [-1.246380090713501, -1.3864701986312866, -1.6290912628173828, -1.2325353622436523, -1.5346120595932007, -0.9785686731338501, -0.8447262048721313, -1.2985012531280518, -1.5915114879608154, -1.661228060722351, -0.9814779162406921, -0.8308397531509399, -0.9267690181732178, -1.0284820795059204, -0.809085488319397, -1.6893340349197388, -0.9726662635803223, -1.1050888299942017, -1.069161295890808, -0.9274853467941284, -1.3622143268585205, -1.1573001146316528, -1.1744557619094849, -0.9472917318344116, -1.1212314367294312, -0.7231799960136414, -0.9684976935386658, -1.2831238508224487, -1.5482640266418457, -1.707247257232666, -1.440975546836853, -1.3468992710113525, -0.9483620524406433, -1.0680272579193115, -0.9660314321517944, -0.9554043412208557, -1.0251110792160034, -1.1233452558517456, -1.1862345933914185, -0.9186953902244568, -0.9846176505088806, -1.2411116361618042, -1.0015969276428223, 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"O=C(NCc1ccc(F)c(Cl)c1)N1CCc2[nH]ncc2C1", "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "Cc1ccc(Cl)c(C(=O)N[C@H]2CCCC[C@H]2c2ccccc2)c1", "O=C(Nc1ccc(Cl)cn1)c1ccc(N2CCCC2=O)cc1", "Cc1cc(F)ccc1C[NH+]1CCN(C(=O)c2scnc2C)CC1", "O=C(Nc1ncccc1Cl)N1CCN(c2ccc(F)cc2)CC1", "Cn1cc(NC(=O)N2CC[C@@H](c3ccc(F)cc3)C2)cn1", "O=C(Nc1ncccc1Br)[C@@H]1CCCN(c2ccc(F)cc2)C1", "Cc1ncsc1C(=O)N1CCN(CCc2ccc(F)cc2)CC1", "C[C@H]1CCCC[C@H]1[NH+]1CCN(C(=O)N[C@@H]2CCC[NH+](C)C2)CC1", "c1ccc(-c2nnc(NC3CCN(c4ccccn4)CC3)s2)cc1", "Cc1nc([C@H]2CCCC[C@@H]2NC(=O)c2coc(C)c2)n[nH]1", "O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc(Cl)nc1Cl", "CCC(NC(=O)Cc1ccc(F)cc1)c1ccc(Cl)cc1", "Cc1cc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(F)cc2)n[nH]1", "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(F)cc1", "Cc1cccnc1N1CCC(NC(=O)c2ccc(Cl)cn2)CC1", "O=C(c1ccccc1O)N1CCN(Cc2ccc(F)cc2)CC1", "C[NH+]1CC[C@@H](NC(=O)[C@@H]2CCN(c3ccc(F)cc3)C2)C1", "Cc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1", "CCC1CCCN(CCNC(=O)c2ccccc2Cl)C1", "CCOc1c(C(=O)NC2CCOCC2)cnn1C", 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"Cc1ccc(N2CCC(C(=O)Nc3ncccc3F)CC2)nc1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(F)cc1", "Cc1cccnc1C[NH+]1CCN(C(=O)c2ccc(F)cc2)CC1", "Cc1cc(Cl)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "O=C(Nc1cc(-c2ccc(Cl)cc2)ccc1O)N1CCOCC1", "O=C(NC1CCN(c2cccc(F)c2)CC1)N1CCCCCC1"], "t_gen": 34.082, "t_surrogate": 0.0, "t_oracle": 34.082, "t_ddpp": 3.94, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 200, "cumulative_ddpp_steps": 400, "wall_sec": 305.442, "elapsed_sec": 38.021}
{"epoch": 8, "f_star": -0.2766900360584259, "n_oracle_calls": 1116, "epoch_fa_scores": [-1.4971650838851929, -1.197057843208313, -1.1097993850708008, -0.591668426990509, -0.8955084681510925, -1.5113475322723389, -0.7288965582847595, -0.9174264669418335, -0.8640133738517761, -1.4325510263442993, -1.1473174095153809, -1.0613868236541748, -0.5864778161048889, -1.185268759727478, -0.5535979866981506, -1.0966659784317017, -1.1586124897003174, -1.5133713483810425, -1.117445707321167, -1.665032148361206, -0.7457347512245178, -1.0806187391281128, -1.249330997467041, -1.4210679531097412, -1.5124813318252563, -0.4964084029197693, -0.9602206945419312, -1.527854561805725, -1.119948148727417, -1.0648388862609863, -1.1075937747955322, -0.9821639657020569, -1.1892527341842651, -1.4890764951705933, -0.5450742244720459, -1.0252418518066406, -1.0645434856414795, -1.4121944904327393, -1.0123710632324219, -1.5240521430969238, -1.6922392845153809, -1.0082111358642578, -1.0348180532455444, 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"CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)nc1"], "t_gen": 34.152, "t_surrogate": 0.0, "t_oracle": 34.152, "t_ddpp": 4.049, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 225, "cumulative_ddpp_steps": 450, "wall_sec": 343.644, "elapsed_sec": 38.201}
{"epoch": 9, "f_star": -0.2766900360584259, "n_oracle_calls": 1240, "epoch_fa_scores": [-1.2080823183059692, -0.8319613933563232, -1.048482060432434, -0.9015586376190186, -1.047715425491333, -0.9270146489143372, -0.8480046987533569, -1.4663379192352295, -1.0075784921646118, -1.0513548851013184, -0.9562988877296448, -1.2960022687911987, -1.0714317560195923, -0.8245236277580261, -1.430741786956787, -1.0731536149978638, -0.8738935589790344, -1.3000608682632446, -1.0399746894836426, -0.7239781618118286, -0.9564486145973206, -0.6398833990097046, -1.1182307004928589, -0.955944299697876, -0.7840996980667114, -1.2535651922225952, -1.3963068723678589, -0.9939590692520142, -0.8353954553604126, -1.2487590312957764, -1.1164007186889648, -0.4545251131057739, -1.0658024549484253, -1.4775803089141846, -1.2663992643356323, -0.7585543394088745, -1.0668705701828003, -1.306143045425415, -0.9104323387145996, -0.7608135938644409, -1.0907981395721436, -0.9385082721710205, -1.3183062076568604, 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{"epoch": 10, "f_star": 0.015730449929833412, "n_oracle_calls": 1364, "epoch_fa_scores": [-0.9209653735160828, -0.8151769042015076, -1.0610746145248413, -1.2943264245986938, -1.126070499420166, -0.7932130694389343, -0.16362304985523224, -0.8764246106147766, -1.072766661643982, -0.3118351995944977, -0.8268134593963623, -0.4578498601913452, -1.3944194316864014, -0.45143193006515503, -1.0761668682098389, -0.9909310340881348, -1.1406651735305786, -0.8109333515167236, -1.1033848524093628, -0.7382029294967651, -0.7121890783309937, -0.9602379202842712, -1.437241554260254, -0.8037080764770508, -0.4433095455169678, -0.14427700638771057, -0.4896686375141144, -0.7962127923965454, -1.490770697593689, -0.8268250823020935, -0.9652503132820129, -0.8377563953399658, -1.0266852378845215, -0.364126980304718, -1.412232518196106, -0.9814043045043945, -1.3020821809768677, -1.3032684326171875, -0.8880419731140137, -0.8678640127182007, -0.6075020432472229, -0.6882622838020325, -1.1435370445251465, 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{"epoch": 14, "f_star": 0.015730449929833412, "n_oracle_calls": 1860, "epoch_fa_scores": [-0.8591493368148804, -0.7843981981277466, -1.0250647068023682, -0.866455078125, -0.8177638649940491, -1.2135002613067627, -1.2323284149169922, -0.7223449945449829, -0.7999457716941833, -1.1974921226501465, -0.8252469301223755, -1.2027041912078857, -0.7063217163085938, -0.9547922015190125, -0.8906764388084412, -0.9651589393615723, -0.710601270198822, -0.9048231840133667, -1.1320277452468872, -0.6955448389053345, -1.1954063177108765, -1.0249130725860596, -1.585335612297058, -0.9343578219413757, -1.190570592880249, -1.570136308670044, -1.3467200994491577, -0.5825130343437195, -1.021688461303711, -0.803403913974762, -0.8436179757118225, -0.6512084603309631, -1.2503843307495117, -1.166689157485962, -0.7487239837646484, -0.8807886838912964, -1.0453062057495117, -1.211549162864685, -0.8318579196929932, -0.9268859624862671, -0.9338052868843079, -0.7843936681747437, -0.8527827858924866, 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{"epoch": 15, "f_star": 0.015730449929833412, "n_oracle_calls": 1984, "epoch_fa_scores": [-0.9830242991447449, -1.207053303718567, -0.6799312829971313, -0.7930813431739807, -0.731532871723175, -1.061987042427063, -0.9087485074996948, -0.7327283620834351, -1.3716881275177002, -1.0239958763122559, -0.9581598043441772, -0.8828504085540771, -1.4318697452545166, -1.0604174137115479, -1.2595921754837036, -0.9555283784866333, -1.2482906579971313, -0.7301851511001587, -0.7186372876167297, -1.0599946975708008, -0.9959068894386292, -0.8804182410240173, -1.1340142488479614, -1.4004838466644287, -1.0309062004089355, -1.250093936920166, -1.5384607315063477, -1.5294650793075562, -1.6124111413955688, -1.113497018814087, -0.9096950888633728, -0.7786501049995422, -1.222620964050293, -0.9604296088218689, -0.882234513759613, -0.7480709552764893, -1.0022038221359253, -1.3015499114990234, -0.8662040829658508, -0.7508655786514282, -0.3790036737918854, -0.6486609578132629, -0.74579918384552, 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{"epoch": 17, "f_star": 0.015730449929833412, "n_oracle_calls": 2232, "epoch_fa_scores": [-1.0039479732513428, -0.7693616151809692, -1.185595989227295, -1.1755236387252808, -0.8453378677368164, -0.7170536518096924, -1.151728630065918, -1.2249661684036255, -0.9751821160316467, -0.7250102162361145, -0.7568911910057068, -0.5950367450714111, -1.466515302658081, -1.009748101234436, -1.1958086490631104, -0.966379702091217, -0.7811246514320374, -0.9777485132217407, -0.8077709674835205, -0.9353154301643372, -1.6004372835159302, -1.5595849752426147, -0.9107527732849121, -0.8196701407432556, -1.1672364473342896, -1.3426228761672974, -0.6613513827323914, -0.843313455581665, -0.8981250524520874, -0.7413115501403809, -1.0721794366836548, -0.8906541466712952, -1.6095584630966187, -1.0245836973190308, -1.672806978225708, -0.8120051026344299, -0.9011059999465942, -0.6259686350822449, -0.8819078207015991, -0.8390493988990784, -1.1543179750442505, -0.607835054397583, -0.7098873853683472, 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{"epoch": 18, "f_star": 0.015730449929833412, "n_oracle_calls": 2356, "epoch_fa_scores": [-1.0416942834854126, -1.0041342973709106, -0.7462059259414673, -0.814746618270874, -1.2222269773483276, -1.2630325555801392, -1.04315185546875, -1.1868436336517334, -1.5595628023147583, -0.9673158526420593, -0.7294312715530396, -1.1271523237228394, -1.3256816864013672, -0.9654980897903442, -1.7470518350601196, -1.0759505033493042, -0.6080947518348694, -1.3908714056015015, -0.9293379783630371, -0.8202539682388306, -1.5350743532180786, -1.1224933862686157, -0.7055759429931641, -0.957979679107666, -1.0285431146621704, -0.8970843553543091, -1.071178674697876, -1.0138341188430786, -0.7411110401153564, -0.9784089922904968, -0.9314398169517517, -0.5479801893234253, -1.382798671722412, -1.2461562156677246, -1.04141104221344, -0.8938771486282349, -0.9482439756393433, -1.0684984922409058, -1.1919124126434326, -1.1871715784072876, -0.5354610085487366, -1.030585527420044, -1.073107361793518, 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{"epoch": 19, "f_star": 0.015730449929833412, "n_oracle_calls": 2480, "epoch_fa_scores": [-0.8191341161727905, -0.6954131126403809, -0.9141516089439392, -1.6184639930725098, -0.9661644697189331, -0.8904299736022949, -1.2417417764663696, -1.5220715999603271, -0.9793389439582825, -0.9325423240661621, -0.6935157775878906, -1.1318775415420532, -0.6932699680328369, -0.6667421460151672, -0.8379803895950317, -0.8312839865684509, -1.0605792999267578, -1.018730640411377, -0.8371853828430176, -0.603973925113678, -0.9969499707221985, -0.5190685391426086, -0.9392026662826538, -1.0536472797393799, -1.118857502937317, -0.8798215389251709, -1.1737738847732544, -0.4538905918598175, -0.9896475076675415, -0.6401353478431702, -0.6793598532676697, -1.0178806781768799, -0.5549774169921875, -0.7930334806442261, -0.9334900379180908, -0.8089463710784912, -0.7508074045181274, -0.8720917701721191, -0.6946201324462891, -0.5989270210266113, -0.9157878160476685, -0.9865149855613708, -1.1828958988189697, 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"Cn1nc(NC(=O)Nc2ccc(Cl)nc2)c2ncccc21", "C[NH+]1CCC(NC(=O)NC[C@@H]2CCCCO2)CC1", "C[NH+]1CCC(NC(=O)Nc2n[nH]c3ccc(Cl)cc23)CC1"], "t_gen": 32.787, "t_surrogate": 0.0, "t_oracle": 32.787, "t_ddpp": 4.839, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 500, "cumulative_ddpp_steps": 1000, "wall_sec": 763.974, "elapsed_sec": 37.625}
{"epoch": 20, "f_star": 0.015730449929833412, "n_oracle_calls": 2604, "epoch_fa_scores": [-0.801360011100769, -0.9236852526664734, -0.8201916813850403, -0.42483845353126526, -1.3700941801071167, -0.7275389432907104, -0.9977631568908691, -0.8218846321105957, -0.8352850079536438, -0.9636865854263306, -1.2194491624832153, -0.665691614151001, -0.6106495261192322, -0.6990475654602051, -1.1688244342803955, -0.8372613787651062, -0.7231729030609131, -1.3349446058273315, -1.0156430006027222, -1.2018580436706543, -1.2339751720428467, -1.504980444908142, -1.1852809190750122, -1.2480665445327759, -2.0336029529571533, -1.0877697467803955, -0.7648204565048218, -0.7825727462768555, -1.0987800359725952, -0.7761027812957764, -0.9455985426902771, -1.7178738117218018, -0.7999115586280823, -0.7004611492156982, -1.0132386684417725, -0.9769241213798523, -0.6625691056251526, -1.0842008590698242, -0.8436816930770874, -0.7679224014282227, -1.2134352922439575, -1.3931180238723755, -1.3106718063354492, 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"C[C@H]1CCCN(C(=O)C(=O)NCc2ccc(Br)cc2)C1"], "t_gen": 34.086, "t_surrogate": 0.0, "t_oracle": 34.086, "t_ddpp": 4.481, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 525, "cumulative_ddpp_steps": 1050, "wall_sec": 802.542, "elapsed_sec": 38.567}
{"epoch": 21, "f_star": 0.015730449929833412, "n_oracle_calls": 2728, "epoch_fa_scores": [-0.8951550722122192, -0.922809362411499, -1.0654469728469849, -0.8173762559890747, -1.048579454421997, -0.8509097099304199, -0.7100962400436401, -1.0284165143966675, -0.7241284847259521, -0.8082463145256042, -0.8535491824150085, -0.6868367195129395, -0.7612186074256897, -0.7684012651443481, -0.8642622232437134, -1.0320597887039185, -0.9354550838470459, -0.7916209101676941, -0.8018935322761536, -0.9108127355575562, -0.728338897228241, -1.2558019161224365, -1.1257095336914062, -1.051727294921875, -1.146755337715149, -0.8232558369636536, -0.9252722263336182, -0.6131872534751892, -0.865619421005249, -0.5278430581092834, -0.8403735160827637, -0.8826540112495422, -0.7378641963005066, -0.9157649874687195, -1.3885588645935059, -0.8218327760696411, -0.9652611017227173, -0.6992453932762146, -0.7270426154136658, -0.8398635983467102, -0.7223281264305115, -0.7986441254615784, -0.6612833738327026, 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{"epoch": 25, "f_star": 0.0580962672829628, "n_oracle_calls": 3224, "epoch_fa_scores": [-0.9084870219230652, -1.3822695016860962, -0.4784812927246094, -1.058933973312378, -0.7643782496452332, -0.9925519227981567, -0.9593285322189331, -1.070044994354248, -0.9843142032623291, -1.871487021446228, -0.7782902121543884, -0.5481696724891663, -1.150558590888977, -1.0591471195220947, -1.0075421333312988, -0.6291747689247131, -1.7171953916549683, -1.1260830163955688, -0.9182904958724976, -0.5036900639533997, -1.5233650207519531, -0.6698564291000366, -0.9404910206794739, -0.734531819820404, -0.9280195236206055, -0.943449854850769, -0.10582482814788818, -0.6215256452560425, -1.1114976406097412, -0.546887993812561, -0.8893957138061523, -0.48570147156715393, -0.9516356587409973, -0.7854490876197815, -0.8837482929229736, -0.8558571338653564, -0.6576743721961975, -0.25001171231269836, -1.4207284450531006, -1.845243215560913, -1.2447717189788818, -0.4309980571269989, -1.4346764087677002, 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"t_surrogate": 0.0, "t_oracle": 32.768, "t_ddpp": 4.414, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 650, "cumulative_ddpp_steps": 1300, "wall_sec": 994.924, "elapsed_sec": 37.182}
{"epoch": 26, "f_star": 0.0580962672829628, "n_oracle_calls": 3348, "epoch_fa_scores": [-1.216477394104004, -0.9381224513053894, -0.9530999064445496, -1.132298231124878, -0.7477447390556335, -0.7826935052871704, -1.5888596773147583, -0.7163741588592529, -0.6467881202697754, -0.6261224150657654, -1.0721824169158936, -1.1605384349822998, -0.6223957538604736, -0.6572951078414917, -0.7915075421333313, -1.687975287437439, -0.8626843690872192, -0.7693590521812439, -1.1207621097564697, -0.9208235144615173, -1.4955182075500488, -1.5555964708328247, -0.600369393825531, -0.9096568822860718, -0.8510782122612, -1.2448776960372925, -1.294976830482483, -0.4159538745880127, -1.1134331226348877, -0.9536339640617371, -0.6071450710296631, -0.9653943777084351, -0.4923660457134247, -1.411799430847168, -1.2523372173309326, -1.4593411684036255, -0.9970994591712952, -1.3225939273834229, -0.8060855865478516, -0.9466608166694641, -0.6533529758453369, -0.8781805634498596, -0.8796500563621521, 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"t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 750, "cumulative_ddpp_steps": 1500, "wall_sec": 1144.372, "elapsed_sec": 36.562}
{"epoch": 30, "f_star": 0.0580962672829628, "n_oracle_calls": 3844, "epoch_fa_scores": [-1.1742982864379883, -0.821916937828064, -2.0822067260742188, -0.6875154376029968, -1.0686979293823242, -1.0556113719940186, -0.9665040373802185, -0.7798596620559692, -1.1411652565002441, -1.6962920427322388, -1.1149402856826782, -1.321972131729126, -0.7804429531097412, -1.2933812141418457, -1.270393967628479, -0.8750826120376587, -1.1880534887313843, -1.3259140253067017, -1.0724413394927979, -0.5938660502433777, -0.9365659952163696, -1.3919373750686646, -1.635392189025879, -1.4008475542068481, -0.8734006285667419, -1.1108225584030151, -0.7404319643974304, -0.7561634182929993, -0.9985455274581909, -0.7734132409095764, -1.158275842666626, -0.7370136976242065, -0.8624178171157837, -1.1451702117919922, -1.6878610849380493, -1.6719640493392944, -0.9827152490615845, -0.7242254614830017, -0.7481721639633179, -1.0955127477645874, -0.9889976382255554, -0.8565593361854553, -0.8433800935745239, 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"t_surrogate": 0.0, "t_oracle": 33.283, "t_ddpp": 3.988, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 775, "cumulative_ddpp_steps": 1550, "wall_sec": 1181.644, "elapsed_sec": 37.271}
{"epoch": 31, "f_star": 0.0580962672829628, "n_oracle_calls": 3968, "epoch_fa_scores": [-1.5852632522583008, -1.2667255401611328, -0.5332807302474976, -0.7537925243377686, -1.1078600883483887, -1.3546034097671509, -0.7485445141792297, -0.6730504035949707, -1.0329818725585938, -0.8675944805145264, -0.5778717398643494, -0.7034953832626343, -1.7268643379211426, -1.0023701190948486, -0.8513595461845398, -0.762573778629303, -0.8800402283668518, -1.5966600179672241, -0.6975264549255371, -0.5910530090332031, -0.7698172330856323, -0.9319456815719604, -1.0481470823287964, -0.8782153129577637, -0.7488707900047302, -0.9379401803016663, -1.106234073638916, -0.916000247001648, -0.839775800704956, -0.7361981868743896, -0.8912453055381775, -0.912726640701294, -1.2994486093521118, -0.9393914937973022, -1.3958543539047241, -0.7286235094070435, -0.8124517798423767, -1.0854276418685913, -0.9898752570152283, -1.4283640384674072, -1.039746642112732, -1.2080278396606445, -1.316738247871399, 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"Cc1nnc(-c2ccc(NCc3ccc(Cl)cc3Cl)cc2)s1", "CCCCC(=O)Nc1ccc(-c2noc(-c3nn[n-]n3)n2)cc1"], "t_gen": 33.148, "t_surrogate": 0.0, "t_oracle": 33.148, "t_ddpp": 4.312, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1000, "cumulative_ddpp_steps": 2000, "wall_sec": 1522.261, "elapsed_sec": 37.46}
{"epoch": 40, "f_star": 0.0580962672829628, "n_oracle_calls": 5084, "epoch_fa_scores": [-0.8050355315208435, -0.6938239932060242, -1.6170378923416138, -0.780932605266571, -0.7584955096244812, -0.8535164594650269, -0.8629975318908691, -0.6742078065872192, -0.6666862964630127, -1.0291569232940674, -1.3108004331588745, -0.744989275932312, -0.6602606177330017, -1.0148322582244873, -0.8268364667892456, -1.2524386644363403, -0.5402157306671143, -1.152571201324463, -0.9134091138839722, -0.964146077632904, -0.9332273006439209, -1.0678716897964478, -0.6407487988471985, -0.962017834186554, -0.748858630657196, -0.9417552351951599, -0.49318456649780273, -1.227047085762024, -0.6742560863494873, -0.5987313389778137, -0.9946906566619873, -0.6768181920051575, -0.5618476271629333, -0.5177015066146851, -0.7809785008430481, -1.2788370847702026, -0.7500512599945068, -0.7649722695350647, -1.2606085538864136, -0.7828171849250793, -0.7512175440788269, -0.7488633990287781, -1.0875896215438843, 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{"epoch": 41, "f_star": 0.0580962672829628, "n_oracle_calls": 5208, "epoch_fa_scores": [-0.9528363943099976, -0.2834697365760803, -1.2023813724517822, -0.6652319431304932, -1.0162934064865112, -0.9490716457366943, -0.16927489638328552, -1.0282304286956787, -0.6696408987045288, -1.1097935438156128, -1.167522668838501, -1.2259395122528076, -1.2076605558395386, -1.1377671957015991, -0.7871309518814087, -0.5154224038124084, -0.9458107948303223, -0.7150383591651917, -1.0860141515731812, -0.6512252688407898, -1.2171818017959595, -0.6821874380111694, -1.1473578214645386, -0.8523898720741272, -0.7618622183799744, -1.0073623657226562, -1.0982539653778076, -0.8778908252716064, -0.7018155455589294, -0.6473522782325745, -0.7417277693748474, -0.4690293073654175, -5.0, -0.8579245805740356, -1.7257369756698608, -0.8443871140480042, -1.1494616270065308, -1.1525099277496338, -0.8213292956352234, -0.7833176255226135, -0.568204402923584, -0.7950416207313538, -0.8526722192764282, -1.01662015914917, 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{"epoch": 42, "f_star": 0.0580962672829628, "n_oracle_calls": 5332, "epoch_fa_scores": [-1.0433870553970337, -1.193942904472351, -1.077230453491211, -0.9630403518676758, -0.8302004933357239, -0.5498236417770386, -0.4993921220302582, -0.46581870317459106, -0.8354395031929016, -0.9628342390060425, -0.9757042527198792, -1.6475741863250732, -1.5230631828308105, -1.8453550338745117, -0.522676408290863, -0.8307545185089111, -0.5043021440505981, -1.0790609121322632, -0.7345537543296814, -0.933252215385437, -1.6868131160736084, -1.1164075136184692, -1.09579598903656, -1.1399471759796143, -0.9080263376235962, -0.8989607691764832, -1.1544536352157593, -0.8453515768051147, -0.9857204556465149, -1.7046055793762207, -0.7907601594924927, -1.374348521232605, -1.1509366035461426, -0.5899788737297058, -0.711568295955658, -0.8906080722808838, -0.758088231086731, -1.0356312990188599, -0.8304184079170227, -0.7603304982185364, -0.9801043272018433, -0.8049749135971069, -0.9074580073356628, 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{"epoch": 45, "f_star": 0.17735306918621063, "n_oracle_calls": 5704, "epoch_fa_scores": [-1.0800182819366455, -0.7119013071060181, -0.942760169506073, -1.0215272903442383, -0.5828260183334351, -0.7273070216178894, -1.412812352180481, -0.7712358832359314, -1.2350443601608276, -1.1060668230056763, -0.7925863265991211, -0.8284506797790527, -0.8746752738952637, -0.6782016754150391, -1.0572038888931274, -0.7874738574028015, -0.9167149066925049, -0.8750077486038208, -0.9236675500869751, -0.9894256591796875, -0.7499289512634277, -0.9711582064628601, -0.6623386740684509, -0.5114105343818665, -1.2256382703781128, -0.8159500360488892, -0.6879510283470154, -0.6802245378494263, -0.9323923587799072, -0.6513923406600952, -0.9508345127105713, -0.4470575153827667, -1.5026729106903076, -0.6634163856506348, -1.0071746110916138, -1.3153293132781982, -1.2166054248809814, -1.0431139469146729, -0.985007107257843, -0.7810887694358826, -0.8802856206893921, -1.273189663887024, -1.0499237775802612, 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"n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1150, "cumulative_ddpp_steps": 2300, "wall_sec": 1766.405, "elapsed_sec": 36.992}
{"epoch": 46, "f_star": 0.17735306918621063, "n_oracle_calls": 5828, "epoch_fa_scores": [-1.0720915794372559, -1.064905047416687, -0.8120040893554688, -0.7109991908073425, -0.725624144077301, -0.8080865144729614, -0.499442994594574, -0.9273156523704529, -0.7863615155220032, -0.832036554813385, -0.892024576663971, -1.0603100061416626, -0.7656022906303406, -1.6298693418502808, -0.8682556748390198, -0.6056585907936096, -0.8155419826507568, -0.6492016911506653, -0.5820974707603455, -0.47956252098083496, -0.9029993414878845, -0.779810905456543, -0.8101218938827515, -0.9672220349311829, -0.8324076533317566, -0.39608123898506165, -0.38763391971588135, -0.7679334878921509, -0.6892892718315125, -0.2777532935142517, -1.3183296918869019, -0.44862309098243713, -1.3270986080169678, -1.016628384590149, -0.9307720065116882, -0.7850040793418884, -0.8066636323928833, -0.24884584546089172, -0.9632442593574524, -0.5290963649749756, -1.1708855628967285, -0.7036408185958862, -0.8234579563140869, 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{"epoch": 50, "f_star": 0.21072079241275787, "n_oracle_calls": 6324, "epoch_fa_scores": [-0.5851703882217407, -1.106000542640686, -0.8321332931518555, -0.24294227361679077, -0.8367655873298645, -0.8340727686882019, -0.6920116543769836, -0.5926244258880615, -1.1211771965026855, -0.938508927822113, -1.1229079961776733, -1.1815316677093506, -0.49646541476249695, -0.6527841687202454, -0.8519143462181091, -0.612034022808075, -0.646711528301239, -0.7873722314834595, -1.0058079957962036, -1.4653445482254028, -0.9441630244255066, -0.08686468750238419, -0.9238409996032715, -0.9121993780136108, -0.662381112575531, -1.1822433471679688, -0.6697875261306763, -0.5148912072181702, -0.6853876113891602, -0.552838146686554, -1.6265021562576294, -0.9907709360122681, -1.104036808013916, -0.9071289300918579, -0.7286157011985779, -1.0790461301803589, -0.5325324535369873, -0.5992516279220581, -0.8996309638023376, -0.8558934926986694, -0.15359894931316376, -0.6106104850769043, -0.5370951294898987, 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{"epoch": 51, "f_star": 0.21072079241275787, "n_oracle_calls": 6448, "epoch_fa_scores": [-1.0516489744186401, -0.8659512996673584, -1.2224867343902588, -1.978744387626648, -0.7330759167671204, -0.5293163657188416, -0.049673501402139664, -0.1828892081975937, -0.774273157119751, -1.0738211870193481, -1.1929612159729004, -1.2565069198608398, -1.0254831314086914, -0.6944853067398071, -1.0169486999511719, -0.5608035326004028, -0.6833796501159668, -0.7377562522888184, -1.492699384689331, -1.1205555200576782, -0.9877822995185852, -0.6036300659179688, -0.8045385479927063, -0.9388343691825867, -0.7956257462501526, -0.16583788394927979, -0.8778762817382812, -0.333177775144577, -0.9908799529075623, -0.8348198533058167, -0.7351136803627014, -0.6924864649772644, -0.6130385398864746, -1.1067301034927368, -1.1290912628173828, -0.9681988954544067, -0.774741530418396, -0.7241101861000061, -0.6815170049667358, -0.6869527101516724, -0.6518054604530334, -0.8988308310508728, -0.4660230278968811, 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{"epoch": 52, "f_star": 0.21072079241275787, "n_oracle_calls": 6572, "epoch_fa_scores": [-0.8603507876396179, -1.056305170059204, -0.5779142379760742, -0.7104116082191467, -0.3663612902164459, -0.8809595108032227, -0.769068717956543, -0.9077178239822388, -0.697399377822876, -0.7647189497947693, -0.5107204914093018, -0.9049600958824158, -0.9892701506614685, -0.6776727437973022, -0.9927988648414612, -0.8554996848106384, -0.8997082710266113, -1.3031971454620361, -0.9393443465232849, -1.5088410377502441, -0.9582456946372986, -0.5781947374343872, -0.760714590549469, -0.7237988710403442, -0.6639420390129089, -0.9139131903648376, -0.7607312202453613, -1.3744254112243652, -0.6071098446846008, -1.0174537897109985, -1.0480282306671143, -1.1458173990249634, -0.5737044811248779, -1.4610964059829712, -1.4695019721984863, -1.0068658590316772, -0.7512487173080444, -0.6564183831214905, -1.1291550397872925, -0.5518866181373596, -1.0593386888504028, -0.4614810645580292, -0.6368242502212524, 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"t_surrogate": 0.0, "t_oracle": 32.624, "t_ddpp": 4.343, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1375, "cumulative_ddpp_steps": 2750, "wall_sec": 2107.655, "elapsed_sec": 36.967}
{"epoch": 55, "f_star": 0.21072079241275787, "n_oracle_calls": 6944, "epoch_fa_scores": [-0.7966634035110474, -0.4608522355556488, -1.3836578130722046, -1.1119647026062012, -0.8731685876846313, -0.8468194603919983, -0.762748122215271, -1.5536068677902222, -0.7130790948867798, -1.5204081535339355, -0.7330706119537354, -1.2818418741226196, -0.24660052359104156, -1.4786986112594604, -1.4270806312561035, -1.7777081727981567, -1.0835316181182861, -0.6799099445343018, -0.6404318809509277, -0.7330713868141174, -1.7697921991348267, -0.8945022821426392, -0.7221068143844604, -0.6367270350456238, -0.6831796765327454, -0.8229770064353943, -2.5206708908081055, -0.8174918293952942, -0.8034673929214478, -0.8217964768409729, -0.5960490107536316, -0.7372201085090637, -1.1029540300369263, -1.3131544589996338, -1.7065813541412354, -0.7679685354232788, -0.7338768839836121, -0.4926311671733856, -0.7157954573631287, -0.6522854566574097, -1.5323904752731323, -0.7240030765533447, -0.6619028449058533, 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{"epoch": 56, "f_star": 0.21072079241275787, "n_oracle_calls": 7068, "epoch_fa_scores": [-0.8323768377304077, -0.7526501417160034, -1.056429386138916, -0.8586685061454773, -0.6095902323722839, -0.8375827074050903, -0.87401282787323, -0.7733776569366455, -0.8763601779937744, -0.6955790519714355, -1.1807070970535278, -0.6663511395454407, -1.4956600666046143, -0.9020975828170776, -0.8227158784866333, -0.12540604174137115, -0.9944196939468384, -0.7486830353736877, -1.1345031261444092, -0.5899441242218018, -0.6452375054359436, -1.2540498971939087, -1.0723011493682861, -1.352054238319397, -1.2609360218048096, -0.5618805885314941, -1.6182299852371216, -0.7483899593353271, -0.6501051783561707, -0.6703335642814636, -1.2444146871566772, -1.0984152555465698, -0.519180953502655, -1.1190600395202637, -0.4369681179523468, -0.8460786938667297, -0.9825350642204285, -1.1133856773376465, -0.8229098320007324, -1.4567862749099731, -1.4808464050292969, -0.6968762874603271, -0.5725387930870056, 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{"epoch": 57, "f_star": 0.21072079241275787, "n_oracle_calls": 7192, "epoch_fa_scores": [-0.7775573134422302, -0.7475613951683044, -1.0153450965881348, -1.349603295326233, -0.49501144886016846, -0.6905924081802368, -1.3026059865951538, -0.7837112545967102, -0.7622632384300232, -1.2732741832733154, -0.5782119631767273, -0.9643104076385498, -0.5673761963844299, -0.6516238451004028, -1.3348877429962158, -1.2078492641448975, -1.300010323524475, -0.58013916015625, -0.506091833114624, -1.0981947183609009, -0.8751407861709595, -0.518272876739502, -1.0355514287948608, -0.7215923070907593, -1.1141095161437988, -1.2445025444030762, -5.0, -0.9713374972343445, -1.5540426969528198, -0.9294288158416748, -0.977315366268158, -1.1155807971954346, -1.029720664024353, -1.4628466367721558, -0.6830589771270752, -1.6287857294082642, -0.6306742429733276, -1.2481240034103394, -0.9854595065116882, -0.8913818001747131, -1.1249794960021973, -0.7124616503715515, -1.1891605854034424, -0.2477804273366928, 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"cumulative_diffusion_passes": 1450, "cumulative_ddpp_steps": 2900, "wall_sec": 2224.826, "elapsed_sec": 43.072}
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"Clc1ccc(CNc2cnc(-c3ccc(Cl)cc3)nn2)cc1", "O=[N+]([O-])c1cc(Cl)ccc1NCNc1ncc(Cl)cc1Cl"], "t_gen": 33.124, "t_surrogate": 0.0, "t_oracle": 33.124, "t_ddpp": 3.964, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1500, "cumulative_ddpp_steps": 3000, "wall_sec": 2299.268, "elapsed_sec": 37.088}
{"epoch": 60, "f_star": 0.21072079241275787, "n_oracle_calls": 7564, "epoch_fa_scores": [-0.579169750213623, -0.4037342965602875, -0.7221611142158508, -0.4420919120311737, -0.9391303062438965, -0.39758220314979553, -0.7219056487083435, -0.3353315591812134, -1.0260285139083862, -0.6490266919136047, -0.7704159617424011, -1.1827822923660278, -1.2196769714355469, -0.6892261505126953, -0.8659155964851379, -0.4971392750740051, -0.8154909610748291, -1.5869873762130737, -0.7343220114707947, -0.6566276550292969, -1.1494444608688354, -1.1878856420516968, -0.8366467356681824, -0.9005765914916992, -1.1211620569229126, -0.43489184975624084, -0.6729385256767273, -0.8161072731018066, -0.6990329623222351, -1.7516281604766846, -1.4671398401260376, -0.9496093392372131, -0.36723047494888306, -0.6933073997497559, -0.5398814678192139, -0.9983114004135132, -0.6870694160461426, -0.7372143268585205, -0.4593314826488495, -0.766505241394043, -0.8514480590820312, -0.8059729337692261, -1.1755406856536865, 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{"epoch": 64, "f_star": 0.21072079241275787, "n_oracle_calls": 8060, "epoch_fa_scores": [-0.7472339868545532, -0.7297588586807251, -1.0176037549972534, -1.185702919960022, -0.8888855576515198, -0.817233681678772, -0.8037338852882385, -1.0072537660598755, -0.7002852559089661, -0.6797901391983032, -0.8222151398658752, -1.1707912683486938, -1.0510424375534058, -0.9537832140922546, -0.9995969533920288, -0.7121493220329285, -1.1232364177703857, -0.6379240155220032, -0.9637261629104614, -0.6883704662322998, -1.0029206275939941, -0.5235336422920227, -0.7186048626899719, -0.7818952202796936, -1.4050617218017578, -0.6257178783416748, -1.0320247411727905, -0.6634007692337036, -1.3104233741760254, -1.3752974271774292, -0.3833814263343811, -1.1708791255950928, -1.0552648305892944, -1.2502530813217163, -1.1446406841278076, -1.8726075887680054, -0.6379159688949585, -0.5881317257881165, -0.6507068276405334, -0.46108677983283997, -1.04666006565094, -0.8514713644981384, -1.086222529411316, 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{"epoch": 66, "f_star": 0.21072079241275787, "n_oracle_calls": 8308, "epoch_fa_scores": [-0.6994976997375488, -1.9349822998046875, -1.1167598962783813, -1.1847037076950073, -1.3091014623641968, -1.8666924238204956, -0.7917910814285278, -0.6500937342643738, -0.6067252159118652, -0.9933965802192688, -0.4522082805633545, -1.0949552059173584, -1.0818071365356445, -0.7884690761566162, -0.8254225850105286, -0.801720142364502, -0.8136555552482605, -1.0348947048187256, -1.102446436882019, -1.0113648176193237, -0.7589976787567139, -1.475561499595642, -1.0420193672180176, -1.169772744178772, -1.0804799795150757, -1.2247295379638672, -0.9543427228927612, -0.9654278755187988, -1.8661121129989624, -0.7829660177230835, -0.7970454096794128, -0.8735313415527344, -0.6545320153236389, -0.5962609648704529, -1.4062204360961914, -1.013770580291748, -1.2962849140167236, -0.7804495692253113, -0.8217691779136658, -1.0067265033721924, -0.8084866404533386, -0.8504312038421631, -1.252046823501587, 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"OC(=NC1CCN(CC2CC2)C1)c1csc(-c2ccc(Cl)cc2)n1"], "t_gen": 33.493, "t_surrogate": 0.0, "t_oracle": 33.493, "t_ddpp": 4.494, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1675, "cumulative_ddpp_steps": 3350, "wall_sec": 2565.45, "elapsed_sec": 37.988}
{"epoch": 67, "f_star": 0.21072079241275787, "n_oracle_calls": 8432, "epoch_fa_scores": [-0.6180968284606934, -1.468322515487671, -0.44325965642929077, -1.1336714029312134, -1.5964707136154175, -0.7975937128067017, -0.8889809846878052, -0.9054837226867676, -0.8104871511459351, -0.8232550024986267, -0.8368555307388306, -0.9894809126853943, -0.8990179896354675, -0.8581347465515137, -0.6459275484085083, -1.0717015266418457, -0.8860623240470886, -0.9531130790710449, -1.0391902923583984, -0.7601938843727112, -2.071014404296875, -1.8664050102233887, -1.2994251251220703, -1.0796222686767578, -1.239598274230957, -0.7434545159339905, -0.6739233136177063, -1.0852693319320679, -0.7550315856933594, -1.0404695272445679, -0.5922876000404358, -1.075649380683899, -0.7745192050933838, -1.1501020193099976, -0.682210385799408, -0.5601139664649963, -0.795840322971344, -0.8735185265541077, -1.2229102849960327, -0.9478804469108582, -1.133136510848999, -1.2887604236602783, -1.0205754041671753, 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{"epoch": 72, "f_star": 0.21072079241275787, "n_oracle_calls": 9052, "epoch_fa_scores": [-1.0286120176315308, -0.5185315012931824, -1.152114748954773, -1.0458359718322754, -0.7050876617431641, -0.5969885587692261, -0.8668123483657837, -0.8099325895309448, -0.787735104560852, -0.8187093734741211, -0.8615532517433167, -0.6229011416435242, -0.9323803186416626, -1.4814651012420654, -0.7353957295417786, -0.8305819630622864, -1.0005805492401123, -0.5550342798233032, -0.7979523539543152, -0.7386956810951233, -0.7165113687515259, -1.088387370109558, -0.929413378238678, -0.46484634280204773, -0.5601012706756592, -0.8384585380554199, -1.1600263118743896, -1.0776270627975464, -0.9061821699142456, -0.6769566535949707, -1.0472718477249146, -0.9024375081062317, -0.9075450897216797, -0.4122779667377472, -0.7691857218742371, -1.527822494506836, -0.8012611865997314, -0.6954177021980286, -0.5431418418884277, -0.7922243475914001, -0.7377491593360901, -0.8220961689949036, -0.8966878056526184, 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"t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2075, "cumulative_ddpp_steps": 4150, "wall_sec": 3176.22, "elapsed_sec": 37.426}
{"epoch": 83, "f_star": 0.21072079241275787, "n_oracle_calls": 10416, "epoch_fa_scores": [-0.5594882965087891, -1.000597357749939, -0.7553830742835999, -0.8718261122703552, -2.216959238052368, -1.3885648250579834, -0.6588847637176514, -0.7227488160133362, -0.8533960580825806, -0.5808894038200378, -1.1846548318862915, -1.0051093101501465, -1.992734432220459, -1.1196019649505615, -0.7610450983047485, -0.678899884223938, -0.9585767984390259, -0.6449998617172241, -1.019471526145935, -1.0320554971694946, -1.1431663036346436, -1.7474862337112427, -1.926375389099121, -1.4284439086914062, -1.992734432220459, -1.9135087728500366, -1.3643558025360107, -0.9595467448234558, -1.302710771560669, 0.1519758552312851, -0.7273160219192505, -0.3900592625141144, -1.9118878841400146, -1.278579592704773, -0.6197068691253662, -0.9366704821586609, -2.0833890438079834, -1.9135100841522217, -1.4376050233840942, -1.8714877367019653, -1.001582384109497, -1.4631474018096924, -2.5206708908081055, 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{"epoch": 89, "f_star": 1.5077911615371704, "n_oracle_calls": 11160, "epoch_fa_scores": [-0.8147043585777283, -0.5719918012619019, -1.2082791328430176, -0.8561564683914185, -0.6463915109634399, -1.4844359159469604, -0.9291778802871704, -1.0771057605743408, -1.0105586051940918, -0.49870240688323975, -0.8368403315544128, -0.692208468914032, -0.6392593383789062, -0.9002301096916199, -0.3175867199897766, -0.7528148889541626, -1.412670373916626, -0.5515731573104858, -1.264420747756958, -1.1135222911834717, -1.1539506912231445, -1.0135215520858765, -0.6244680285453796, -0.9292110204696655, -0.8186342716217041, -0.9159650802612305, -0.6456007361412048, -0.4508860111236572, -0.5097825527191162, -0.8359761238098145, -1.3009930849075317, -1.7844213247299194, -0.8284237384796143, -0.8812338709831238, -1.009164810180664, -0.9568270444869995, -1.1431726217269897, -0.9652615785598755, -0.7235995531082153, -0.8932249546051025, -1.350314974784851, -1.4201602935791016, -5.0, -0.6893090009689331, 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{"epoch": 93, "f_star": 1.5077911615371704, "n_oracle_calls": 11656, "epoch_fa_scores": [-1.018417239189148, -0.6270045638084412, -0.5655991435050964, -0.8094053864479065, -0.7872260212898254, -0.9512284994125366, -0.5950771570205688, -0.587722659111023, -0.5005828142166138, -1.1456762552261353, -0.7204576730728149, -0.5142312049865723, -0.7232565879821777, -0.6281617283821106, -0.8866572976112366, -0.6173015236854553, -0.9036251902580261, -0.9268019199371338, -0.6357761025428772, -1.1163347959518433, -0.8728177547454834, -0.9329481720924377, -0.5980072617530823, -0.9183846712112427, -0.9680248498916626, -0.776063859462738, -1.834072470664978, -0.39510390162467957, -0.6908131241798401, -1.6050952672958374, -0.6932224035263062, -0.490055114030838, -1.1359859704971313, -1.211090087890625, -0.9950330853462219, -0.8663941621780396, -0.5955007672309875, -0.6946265697479248, -1.137611985206604, -0.9727852940559387, -0.2081710547208786, -0.8205832839012146, -0.5754392743110657, 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{"epoch": 94, "f_star": 1.5077911615371704, "n_oracle_calls": 11780, "epoch_fa_scores": [-0.5022607445716858, -0.49225685000419617, -0.4585198760032654, -1.177600383758545, -0.8056422472000122, -1.518408179283142, -1.1029431819915771, -0.7409640550613403, -2.043943166732788, -1.6845389604568481, -0.6698235869407654, -0.4166777729988098, -0.527614951133728, -0.817780077457428, -5.0, -1.8714866638183594, -1.065101981163025, -0.8140456080436707, -0.9404634237289429, -1.8016917705535889, -1.0937634706497192, -0.810236930847168, -0.72065669298172, -0.4243718981742859, -0.59710693359375, -0.879149317741394, -0.8936659693717957, -0.44956061244010925, -1.054519772529602, -0.8383352160453796, -0.6648836731910706, -0.84833163022995, -0.7184066772460938, -0.5166137218475342, -0.91733318567276, -1.1560184955596924, -0.6021704077720642, -0.5729424953460693, -0.1389857530593872, -0.3057882487773895, -0.37497055530548096, -0.9341835975646973, -0.8484917283058167, -0.8225638270378113, 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{"epoch": 95, "f_star": 1.5077911615371704, "n_oracle_calls": 11904, "epoch_fa_scores": [-0.36453717947006226, -2.1694085597991943, -0.8419456481933594, -0.6983311772346497, -0.5572227835655212, -0.795357346534729, -0.96919846534729, -0.2856462895870209, -0.4535578787326813, -1.2107688188552856, -0.6082388162612915, -0.7659162282943726, -0.5612574219703674, -0.5919138193130493, -1.1803467273712158, -1.1438677310943604, -0.8447582125663757, -1.228192687034607, -0.3398723006248474, -0.4998697340488434, -0.5524477958679199, -0.5731579065322876, -1.3396039009094238, -0.7312144637107849, -0.7607086300849915, -0.6914642453193665, -0.6263803243637085, -1.9253522157669067, -0.7381772994995117, -0.9972072839736938, -0.9656720161437988, -1.186970591545105, -0.4146031439304352, -0.4821484386920929, -0.8235927820205688, -1.1268975734710693, -0.8173959255218506, -0.7232710719108582, -1.0623605251312256, -0.7936354875564575, -0.39755961298942566, -0.755858302116394, -0.8495644927024841, 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{"epoch": 99, "f_star": 1.5077911615371704, "n_oracle_calls": 12400, "epoch_fa_scores": [-1.737182855606079, -0.9754146337509155, -5.0, -0.9299601316452026, -1.6150262355804443, -0.4587448537349701, -0.9382401704788208, -1.780562400817871, -0.39460837841033936, -0.6667479872703552, -1.332674503326416, -0.7539167404174805, -1.0985339879989624, -0.4257579445838928, -0.7153363823890686, -0.6075887680053711, -0.7064146995544434, -0.9149926900863647, -1.7437278032302856, -1.2685450315475464, -0.7187962532043457, -0.7072881460189819, -0.7309826016426086, -0.7621943950653076, -0.40044233202934265, -0.8454809784889221, -0.47538062930107117, -0.9343637824058533, -0.7649299502372742, -0.6342379450798035, -0.6489547491073608, -0.7931068539619446, -0.9362991452217102, -0.8261502981185913, -0.9242879152297974, -0.3953266739845276, -0.5560554265975952, -0.5569095611572266, -1.9522514343261719, -1.74435555934906, -1.3652461767196655, -0.6866040229797363, -0.932198166847229, -0.9494836330413818, 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{"epoch": 101, "f_star": 1.5077911615371704, "n_oracle_calls": 12648, "epoch_fa_scores": [-0.4553754925727844, -0.811225950717926, -1.0104607343673706, -0.811561644077301, -0.6354469060897827, -0.7049155235290527, -0.6989902853965759, -0.4493861496448517, -0.6962547898292542, -0.5572898387908936, -0.7458664774894714, -0.3601135015487671, -0.5903011560440063, -0.34287524223327637, -1.4282432794570923, -0.5957874655723572, -1.3723981380462646, -1.059501051902771, -0.3773290514945984, -0.6301841139793396, -2.2171332836151123, -1.6867144107818604, -1.144460678100586, -0.6342219710350037, -0.774091362953186, -0.6106271743774414, -0.807422935962677, -0.8702062964439392, -0.7008587718009949, -1.2113962173461914, -0.5070236325263977, -0.9274336695671082, -0.5961604118347168, -0.21175070106983185, -0.8210135698318481, -1.2826287746429443, -0.5624978542327881, -0.7732412219047546, -0.6767231225967407, -0.7671948671340942, -0.9845890402793884, -0.7132356762886047, -0.7222931385040283, 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"C[NH+](Cc1ncc(Cl)cc1Cl)C1CCN(CC(F)(F)F)CC1"], "t_gen": 33.301, "t_surrogate": 0.0, "t_oracle": 33.301, "t_ddpp": 4.027, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2575, "cumulative_ddpp_steps": 5150, "wall_sec": 4000.824, "elapsed_sec": 37.327}
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{"epoch": 106, "f_star": 1.5077911615371704, "n_oracle_calls": 13268, "epoch_fa_scores": [-0.4864928126335144, -1.1639958620071411, -0.5861272215843201, -0.5043005347251892, -0.7878364324569702, -0.7609364986419678, -1.6386059522628784, -0.9681081771850586, -0.6040685176849365, -0.7893412113189697, -0.3684520125389099, -0.6682561635971069, -0.5572476387023926, -0.6994770169258118, -0.7181224226951599, -0.8003723621368408, -0.5329660773277283, -0.7788351774215698, -0.7975074648857117, -0.6767380833625793, -1.0300161838531494, -0.5139061808586121, -0.998156726360321, -0.10643979161977768, -0.8219992518424988, -0.8523174524307251, -1.4045829772949219, -0.5077389478683472, -0.8177067637443542, -0.37803491950035095, -0.47909384965896606, -0.532081127166748, -0.8547139763832092, -0.34111443161964417, -0.5913926959037781, -0.998397171497345, -0.9628268480300903, -0.8430167436599731, -0.447069376707077, -0.5858685970306396, -0.366138219833374, -0.834148108959198, -0.8230153918266296, 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"CC(C)(C)n1nnnc1C(=O)Nc1nc2ccccc2s1", "CC(C)(C)c1cnc(NCc2ccc(Cl)c(Cl)c2)cn1"], "t_gen": 33.034, "t_surrogate": 0.0, "t_oracle": 33.034, "t_ddpp": 3.936, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2675, "cumulative_ddpp_steps": 5350, "wall_sec": 4147.008, "elapsed_sec": 36.971}
{"epoch": 107, "f_star": 1.5077911615371704, "n_oracle_calls": 13392, "epoch_fa_scores": [-0.6761106848716736, -0.8941782712936401, -1.0463019609451294, -0.7846128940582275, -0.6807848811149597, -0.40314188599586487, -0.452610582113266, -0.5827617049217224, -0.87871253490448, -0.823342502117157, -0.6244670152664185, -0.5843884348869324, -0.6064119935035706, -0.6078128814697266, -0.6269104480743408, -0.5945242643356323, -0.16149653494358063, -0.8293788433074951, -1.0214722156524658, -0.5327715873718262, -0.6965980529785156, -1.2266342639923096, -0.7520706057548523, -0.7207611203193665, -1.1101659536361694, -0.7918372750282288, -0.6983002424240112, -0.5694516897201538, -1.028423547744751, -0.3845725357532501, -0.11193396896123886, -0.7964047789573669, -0.8428922295570374, -0.48179522156715393, -0.5729771256446838, -0.8161937594413757, -0.31420454382896423, -0.5091497898101807, -1.306397557258606, -0.4668947458267212, -0.3800707459449768, -0.690493106842041, -0.5698656439781189, 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{"epoch": 108, "f_star": 1.5077911615371704, "n_oracle_calls": 13516, "epoch_fa_scores": [-0.8407014012336731, -0.580786943435669, -0.4671901762485504, -1.0752509832382202, -0.9358929395675659, -0.7398826479911804, -0.8860604166984558, -0.47055405378341675, -1.3612616062164307, -0.4735433757305145, -1.021966576576233, -0.7191984057426453, -0.7013393640518188, -0.6043791174888611, -1.0399643182754517, -0.7873645424842834, -0.5876303911209106, -0.8160372376441956, -0.7034206986427307, -0.9784282445907593, -1.5530726909637451, -1.1368873119354248, -0.7455294728279114, -0.564345121383667, -1.2632020711898804, -0.4439212679862976, -0.7952004671096802, -0.26899972558021545, -0.41352295875549316, -1.0693492889404297, -1.0401792526245117, -0.21361073851585388, -0.33027780055999756, -1.8233052492141724, -0.9667056202888489, -1.7092386484146118, -0.31943556666374207, -0.707254946231842, -1.2390135526657104, -0.2901191711425781, -0.4978865683078766, -0.8494675755500793, -0.4546513557434082, 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{"epoch": 112, "f_star": 1.5077911615371704, "n_oracle_calls": 14012, "epoch_fa_scores": [-1.5564590692520142, -0.9370623826980591, -1.032179355621338, -0.47647467255592346, -0.8465850949287415, -1.128200888633728, -1.0560115575790405, -0.6405742168426514, -0.4467928111553192, -1.7483961582183838, -0.48331311345100403, -1.2249020338058472, -1.8962548971176147, -0.637674868106842, -1.5027762651443481, -0.5724400877952576, -1.0286176204681396, -0.7124732136726379, -0.6840113997459412, -0.9225872159004211, -0.4348975718021393, -1.1813889741897583, -1.8421705961227417, -1.8849655389785767, -1.5397348403930664, -2.0209295749664307, -0.7462576031684875, -1.4746915102005005, -1.8721216917037964, -1.4457271099090576, -1.68083918094635, -0.9556717872619629, -1.100342869758606, -1.0945169925689697, -0.6669515371322632, -0.34012162685394287, -0.699855625629425, -0.5084502100944519, -0.4564385712146759, -0.6598324775695801, -1.1551105976104736, -0.7656802535057068, -0.6633468866348267, 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{"epoch": 117, "f_star": 1.5077911615371704, "n_oracle_calls": 14632, "epoch_fa_scores": [-0.8596584796905518, -0.30385783314704895, -0.587375819683075, -0.5254735946655273, -1.87290620803833, -0.42805978655815125, -0.5417393445968628, -0.5963320136070251, -0.3797459602355957, -0.4427010118961334, -0.61860191822052, -0.62323397397995, -0.6883672475814819, -1.5350624322891235, -1.0200026035308838, -0.4578557312488556, -0.5446358919143677, -0.6790325045585632, -2.082174301147461, -2.0153605937957764, -0.8440539836883545, -0.43271487951278687, 0.25900131464004517, -1.0563973188400269, -0.7840277552604675, -1.8578264713287354, -0.3797594904899597, -0.43332281708717346, -0.26618653535842896, -1.2086156606674194, -0.8844546675682068, -0.9516715407371521, -0.4658428430557251, -0.8217991590499878, -0.5672139525413513, -0.6497402787208557, -1.4931761026382446, -1.3228174448013306, -0.763028621673584, -0.44845104217529297, -0.313090980052948, -0.44663888216018677, -0.07592571526765823, 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{"epoch": 124, "f_star": 1.5077911615371704, "n_oracle_calls": 15500, "epoch_fa_scores": [-0.6426892876625061, -0.6464176774024963, -0.749506950378418, -0.8690187931060791, -0.4103832542896271, -0.7679161429405212, -0.8426053524017334, -0.604343831539154, -0.4338303506374359, -0.6081849336624146, -0.667133092880249, -0.9092205762863159, -0.4762687087059021, -0.3851622939109802, -0.7375819683074951, -0.46863049268722534, -0.8304444551467896, -0.6191851496696472, -0.45880183577537537, -0.4334719777107239, -0.7058814764022827, -0.6476603746414185, -0.4667498767375946, -0.9139896035194397, -0.8080860376358032, -0.4470309913158417, -0.5190001726150513, -0.7568553686141968, -0.5461190938949585, -0.5553285479545593, -0.5264659523963928, -0.5436294674873352, -0.4745572805404663, -0.39680126309394836, -0.5951549410820007, -0.48502612113952637, -0.5808678865432739, -0.37527042627334595, -0.6661927700042725, -0.580216646194458, -0.40932580828666687, -0.876160204410553, -0.5379877686500549, 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{"epoch": 125, "f_star": 1.5077911615371704, "n_oracle_calls": 15624, "epoch_fa_scores": [-0.19405676424503326, -0.5458368062973022, -1.3117197751998901, -2.062014579772949, -0.7754867076873779, -0.7262327671051025, -0.5433351397514343, -0.7236839532852173, -1.831349492073059, -0.20954357087612152, -1.8348300457000732, -2.0524330139160156, -0.4346845746040344, -0.44350746273994446, -0.25174033641815186, -0.7588813900947571, -1.0191011428833008, -0.7771064043045044, -0.06238464266061783, -1.0260469913482666, -0.5492347478866577, -0.7475630640983582, -0.5853680968284607, -0.2814461886882782, -0.4503544270992279, -0.5214810371398926, -2.043943405151367, -2.043943405151367, -0.5570273995399475, -0.5492358803749084, -0.6695317625999451, -1.0582083463668823, -1.7262072563171387, -1.8731327056884766, -1.4933626651763916, -1.650326132774353, -0.6846032738685608, -0.4625016748905182, -0.3901154100894928, -0.31840306520462036, -0.4539075195789337, -0.6601666808128357, -0.4643017649650574, 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"wall_sec": 4853.357, "elapsed_sec": 36.166}
{"epoch": 126, "f_star": 1.5077911615371704, "n_oracle_calls": 15748, "epoch_fa_scores": [-1.0164748430252075, -0.827407956123352, -0.8073604702949524, -0.48793143033981323, -0.7810032963752747, -0.479453444480896, -0.45387744903564453, -0.5167631506919861, -1.9121427536010742, -0.6554539203643799, -0.5606316924095154, -1.0125346183776855, -0.5982529520988464, -0.5913535356521606, -0.8660051226615906, -0.6502069234848022, -0.5956667065620422, -0.7353958487510681, -0.5070904493331909, -0.3601526916027069, -0.8433677554130554, -1.0732492208480835, -0.5883273482322693, -0.3694959282875061, -0.5897195339202881, -0.8911446928977966, -0.5834780931472778, -0.46541595458984375, -0.8600741624832153, -0.2787463068962097, -1.2774205207824707, -0.6537100672721863, -0.2659990191459656, -0.6101832985877991, -0.6033327579498291, -0.5989553928375244, -0.1496851146221161, -0.5862270593643188, -0.5033100843429565, -0.4726629853248596, -0.35052981972694397, -0.5534512996673584, -0.44747063517570496, 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{"epoch": 130, "f_star": 1.5077911615371704, "n_oracle_calls": 16244, "epoch_fa_scores": [-0.2815331816673279, -1.0343636274337769, -0.9375200867652893, -1.5496147871017456, -1.3568618297576904, -0.7135653495788574, -0.17123542726039886, -0.7955626845359802, -0.531975507736206, -0.44143596291542053, -0.5817568898200989, -1.5516104698181152, -0.9742343425750732, -0.7767131328582764, -0.28022974729537964, -1.7151896953582764, -1.0607233047485352, -0.45772477984428406, -0.6060593128204346, -0.6538065075874329, -0.591225802898407, -0.7724238038063049, -1.1333041191101074, -0.5620901584625244, -1.6601629257202148, -1.3647950887680054, -1.946934700012207, -1.8504937887191772, -1.1657428741455078, -0.39192628860473633, -0.5023590326309204, -0.9500810503959656, -1.1971946954727173, -0.7309461236000061, -0.9636023044586182, -1.0733861923217773, -0.7081446051597595, -0.944130539894104, -1.240909218788147, -1.8035247325897217, -0.7077293992042542, -1.0321847200393677, -0.29985660314559937, 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{"epoch": 135, "f_star": 1.5077911615371704, "n_oracle_calls": 16864, "epoch_fa_scores": [-0.5394894480705261, -0.675476610660553, -0.9683465957641602, -0.7928448915481567, -0.5512292981147766, -0.33562415838241577, -0.9777982831001282, -0.5441129207611084, -0.7852826118469238, -1.503137230873108, -0.9848909378051758, -0.04518722742795944, -0.4104311764240265, -0.10007758438587189, 0.0682360902428627, -0.6717610359191895, -0.8802963495254517, -0.5544519424438477, -0.5356197357177734, -0.2499963939189911, -0.708655059337616, -0.7671634554862976, -0.8186143040657043, 0.12458638846874237, -0.6788002252578735, -0.629931628704071, -0.9615420699119568, -0.39898642897605896, -0.7195648550987244, -0.9185617566108704, -0.7218257188796997, -0.4529670774936676, -0.815828800201416, -0.7012446522712708, -0.5892301201820374, -0.6024054884910583, -1.225225806236267, -0.7656307220458984, -1.3724219799041748, -0.5891711711883545, -0.40103086829185486, -0.7347379922866821, -1.7719576358795166, 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{"epoch": 137, "f_star": 1.5077911615371704, "n_oracle_calls": 17112, "epoch_fa_scores": [-0.41769614815711975, -0.14850685000419617, -0.6821953654289246, -0.32443100214004517, -0.10322396457195282, -0.6784566640853882, -0.6332653760910034, -0.9437903761863708, -0.06807270646095276, -0.7302358746528625, -1.8320977687835693, -0.7033363580703735, -0.40329399704933167, -0.6042236089706421, -0.5567172169685364, -0.915348470211029, -0.4929652214050293, -0.3314092457294464, -0.8046707510948181, -0.11372982710599899, 0.013100926764309406, -0.8163526654243469, -0.9573850631713867, -1.116366982460022, -0.5095141530036926, -0.6431394219398499, -0.7870244979858398, -0.5575891137123108, -0.5368452668190002, -0.6129520535469055, -0.6332930326461792, -0.78117835521698, -0.5761384963989258, -0.4770275056362152, -0.7304056286811829, -0.6171064376831055, -0.5679477453231812, -1.0952078104019165, -1.0131056308746338, -0.7440575957298279, -0.7122899293899536, -0.5239168405532837, -0.6282684803009033, 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"cumulative_diffusion_passes": 3550, "cumulative_ddpp_steps": 7100, "wall_sec": 5450.654, "elapsed_sec": 40.027}
{"epoch": 142, "f_star": 1.5077911615371704, "n_oracle_calls": 17732, "epoch_fa_scores": [-0.6190557479858398, -0.9744220972061157, -0.46121108531951904, -0.47353610396385193, -0.7072725892066956, -0.4538937509059906, -0.5230043530464172, -1.2342197895050049, -0.11179301142692566, -0.4742080271244049, -0.9100540280342102, -0.9935903549194336, -1.040995478630066, -1.0235869884490967, -0.5106502175331116, -0.8126518726348877, -0.517760694026947, -0.45390254259109497, -0.5140962600708008, -0.9186034202575684, -0.38410916924476624, -0.704622209072113, -0.6196780204772949, -0.5739935040473938, -0.4152922034263611, -0.5580801367759705, -0.5416761040687561, -0.7356980443000793, -0.7398557066917419, -0.6779775619506836, -0.5276005268096924, -0.4767970144748688, -0.3276880085468292, -0.3643057644367218, -0.7025226950645447, -0.6489158272743225, -0.5502700209617615, -0.9505330324172974, -0.2788449227809906, -0.8661593198776245, -0.3184013068675995, -0.620479166507721, -0.6027116775512695, 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{"epoch": 143, "f_star": 1.5077911615371704, "n_oracle_calls": 17856, "epoch_fa_scores": [-0.5936744213104248, -0.32923534512519836, 0.2364957630634308, -0.44638577103614807, -0.5168684124946594, -0.4285435974597931, -0.6227761507034302, -0.4432195723056793, -0.6459740996360779, -0.45945602655410767, -0.43173712491989136, -0.8034708499908447, -1.0950602293014526, -0.8844878077507019, -0.4012279808521271, -0.669654130935669, -0.4047296941280365, -0.5797145962715149, -0.262780100107193, -0.01938077062368393, -0.2786623239517212, -0.4761817157268524, -0.14604726433753967, -0.37220051884651184, -0.8360480666160583, -0.3684568703174591, -0.560823917388916, -0.924480140209198, -0.6874172687530518, -0.7370126843452454, -0.5483114123344421, -0.6419579982757568, -0.5321685075759888, -0.7587757110595703, -0.6343259215354919, -0.18742340803146362, -1.0824774503707886, -0.7758321166038513, -0.44795840978622437, -0.8763909339904785, -0.5477750897407532, -0.4740683436393738, -0.5994749665260315, 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{"epoch": 144, "f_star": 1.5077911615371704, "n_oracle_calls": 17980, "epoch_fa_scores": [-0.1376570612192154, 0.33565211296081543, -0.3582993149757385, -0.6050944924354553, -0.6314626336097717, -0.6068320274353027, -0.8264691233634949, -0.8367393016815186, -0.7402998208999634, -0.4648689329624176, -0.8980724811553955, -0.7258321642875671, -0.4449768662452698, -0.9570125341415405, -0.4531208276748657, -0.45546576380729675, -0.722964882850647, -0.7595663666725159, -0.5903270244598389, -0.5826961994171143, -0.6717121005058289, -0.3198060095310211, -0.733828067779541, -1.1205148696899414, -0.7324135899543762, -0.5734000205993652, -0.6904133558273315, -0.8612895011901855, -0.44796064496040344, -0.0521102249622345, 0.012126598507165909, -0.48189231753349304, -0.3043235242366791, -0.9925124049186707, -0.4709312915802002, -0.5135959982872009, -1.363901972770691, -0.8458788394927979, -0.6707214117050171, -0.7897287607192993, -0.6370611786842346, -1.6543402671813965, -0.4682700037956238, 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"O=C(c1nnc(-c2ncccc2Cl)s1)N1CCN(C2CC2)CC1", "O=C(Nc1nc2cc(Br)ccc2s1)N[C@H]1CCC[C@@H](F)C1", "Cc1nnc(C[C@H]2CCCCN2C(=O)c2nnc(C)s2)s1", "CC(C)(C)c1noc(Cc2nc(-c3ccc(Cl)cc3)cs2)n1", "C[C@@]1(C(=O)[O-])CCCN(C(=O)c2nnc(C3CC3)s2)C1", "O=C(c1cc(Cl)c(Cl)cn1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Cc1nnc(CSc2nnc(-c3cccnc3C#N)s2)s1", "Cc1nnc(CN2CCN(C(=O)c3nnc(C)s3)CC2)s1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "O=C(c1nnns1)N1CCC(NC(=O)C(F)(F)F)CC1", "O=C(Nc1ccc2nn[nH]c2c1)N1CCC[C@H](c2nn[n-]n2)C1", "O=C(c1ccc(F)c(F)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "Cc1cc(C(=O)NC2CCN(c3nnc(C)s3)CC2)ns1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(C(F)(F)F)nc1", "Clc1ccc(C[NH+]2CCN(Cc3ccc(Cl)nc3)CC2)nc1", "O=C(Nc1ccc(C(F)(F)F)nn1)c1ncc(Cl)cc1Cl", "CS(=O)(=O)c1ccc(-c2nnc(Cc3ccc(Cl)cc3)s2)nc1", "Cc1nnc(NC(=O)N2CCC(C)(c3nn[n-]n3)CC2)s1", "O=C(c1ncc(Cl)cc1Cl)N1CCN(Cc2ccncc2)CC1", "Cc1nsc(C(=O)Nc2ncc(-c3ccccc3Cl)nc2Cl)n1", "CC(C)c1nnc(N2CCN(C(=O)c3ncccc3Cl)CC2)s1", "CC(C)c1nnc(C2CCN(C(=O)c3ccc(Cl)cn3)CC2)s1", 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"C[NH+]1CCC[C@H](c2nnc(CNc3ccc(Cl)cc3Cl)s2)C1", "Cc1nnc([C@@H]2CCCN2C(=O)Nc2cnc(Cl)cn2)s1", "Cc1nnc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1", "CCc1nnc(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)s1", "O=C(Nc1nc(-c2nc3ncccc3s2)ns1)C1CCCCC1", "Cc1nnc(-c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)s1", "CC(C)N1CCN(C(=O)c2nnc(-c3ccncc3Cl)s2)CC1", "O=C(N[C@H]1C[C@H](c2ccc(F)cc2)C1)c1cnnc(Cl)c1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(CCc1ccc(Cl)cc1)NCc1ncc(Cl)cc1Cl", "O=C(N[C@@H]1CCCN(c2ncccn2)C1)c1ncc(Cl)cc1Cl", "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "Cc1nnc(CNC(=O)Cc2ccc(Cl)c(Cl)c2)s1", "Clc1ccc(N2CC[NH+](Cc3nnc(C4CC4)s3)CC2)cc1", "CC(C)c1nnc(CN2CCN(c3ccc(Cl)cc3)CC2)s1", "O=C(CCC1COC1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(Nc1nsc2cccnc12)N1CCC(c2nn[n-]n2)CC1", "COC(=O)c1cnc(N2CCN(c3nccc(Cl)n3)CC2)nc1", "CCc1nnc(C(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)s1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cc2nccnc2s1", "O=C(Nc1ccc(-c2ccncn2)cc1F)c1ccc(Cl)nn1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(C(=O)N2CCN(C(=O)c3scnc3C)CC2)s1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3Cl)s2)nc1", "CCCCc1nnc(C(=O)N2CCN(c3nc(C)ns3)CC2)s1", "O=C(Nc1ncccc1Cl)N1CCC(c2ncc(Cl)cn2)CC1", "COc1nccc(C(=O)N2CCC(c3ncc(Cl)cn3)CC2)n1", "Cc1nnc(NC(=O)[C@@H]2CCCN(c3nnc(C)s3)C2)s1", "CN=C(O)N1CCN(C(=O)c2cnc(-c3ccc(Br)nc3)nc2)CC1", "Cn1cc(C(=O)Nc2ccc(Cl)nn2)c(-c2nncs2)n1", "Cc1nnc(-n2cc(NC(=O)c3nc(C)sc3C)nn2)s1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1nnc(-c2nn[n-]n2)s1", "Cc1ccc(N(C)C(=O)c2nnn(C(C)C)c2C)cc1C", "O=C(c1cncc(Cl)n1)N1CCN(c2nc(Cl)nc3ccccc23)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)nc(C)n1", "Cc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1S(N)(=O)=O", "O=C(c1ccc(F)cc1)N1CCN(Cc2ccncc2Cl)CC1", "CC(C)c1nnc(N2CCN(C(=O)c3ncncc3Cl)CC2)s1", "c1cnc(N2CCN(Cc3nc(-c4cnccn4)ns3)CC2)nc1", "c1cnc(-c2nnc(CN3CCN(c4ncccn4)CC3)s2)nc1", "CC(C)(C)c1cnc(NC(=O)c2ncc(Cl)cc2Cl)nn1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ncc(Cl)cc1Cl", "Cc1nnc([C@@H]2CCC[C@H]2NC(=O)c2nc(C)sc2C)s1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(N[C@H]1CCCN(c2ncccn2)C1)c1ccc(Cl)cc1Cl", "Clc1cnc(NCc2nc(-c3ccc(Cl)cc3Cl)ns2)nc1", "O=C(Nc1cccc(C(F)(F)F)n1)c1ncc(Cl)cc1Cl", "O=C(NCc1nc2c(s1)CCCC2)c1ncc(Cl)cc1Cl", "Cc1nnc(NC(=O)N2CCN(c3nnc(C)s3)CC2)s1", "Cc1nnc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2cncnc2s1", "Cc1cc(F)ccc1CNc1nnc(-c2ccc(Cl)cc2)s1", "Cc1cc(C(=O)NC[C@H]2CCCSC2)n(C2CCCC2)n1", "Cn1c(NC(=O)N2CCCCC2)nnc1-c1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2nccnc2s1", "CC[NH+]1CCN(C(=O)c2nnc(-c3ccc(Cl)cc3Cl)s2)CC1", "O=C(Nc1ncccc1Cl)N1CCN(c2ncc(Cl)cn2)CC1", "Cc1ccc(C(=O)N2CCC(Nc3ncncc3Cl)CC2)nn1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)nc2)s1", "Cc1nnc(NC(=O)N2CCC(c3nnc(C)s3)CC2)s1", "Cc1ccc(C(=O)N[CH-]C(=O)N2CCSCC2)cc1Cl", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Br)n1", "Clc1cncc(Cc2noc(Cc3ccc(Cl)cc3Cl)n2)c1", "C[NH+]1CCC[C@H](NC(=O)c2nc(-c3cccc(Cl)c3Cl)n[nH]2)C1", "O=C(Nc1ccc(N2CCOCC2)nn1)c1ncc(Cl)cc1Cl", "O=C(c1cccs1)N1CCN(CCc2ncc(Cl)cc2Cl)CC1", "COc1ccc(N2CCN(C(=O)c3cnc(Cl)nc3)CC2)nn1", "O=C(c1ccc2cc(Cl)ccc2n1)N1CCN(c2ccc(Cl)cn2)CC1", "CC(C)CCN=C(O)CN1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "Cc1nnc(C[C@H]2CCN(C(=O)c3ccc(Cl)nn3)C2)s1", "CC(C)C1CCN(C(=O)[C@@H](C)N[C@H]2CCC[C@H](C)C2)CC1", "Cc1nc(C2CCC(NC(=O)c3nccnc3C)CC2)c(C)s1", "CC(C)c1nnc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "CC(=O)N1CC[NH+](Cc2nc(-c3ccc(Cl)cc3Cl)ns2)CC1"], "t_gen": 32.708, "t_surrogate": 0.0, "t_oracle": 32.708, "t_ddpp": 3.91, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3700, "cumulative_ddpp_steps": 7400, "wall_sec": 5670.922, "elapsed_sec": 36.618}
{"epoch": 148, "f_star": 1.5077911615371704, "n_oracle_calls": 18476, "epoch_fa_scores": [-0.4332209527492523, -0.46541115641593933, 0.5331155061721802, -0.9164572358131409, -0.9997261762619019, -0.48405614495277405, -0.20613440871238708, -0.3661245107650757, -0.6593809723854065, -0.8320496082305908, -0.6903765797615051, -1.6364697217941284, -0.7564145922660828, -0.5877704620361328, -0.3490489423274994, -0.13480259478092194, -0.4997963607311249, -0.4880153238773346, -0.5358840823173523, -0.5995134711265564, -0.36726975440979004, -0.5498166084289551, -0.4668964743614197, -0.9757264852523804, -0.5025423169136047, -0.4557711184024811, -0.6664274334907532, -0.6221317052841187, 0.020556489005684853, -0.5373254418373108, -0.6332553625106812, -0.36995312571525574, -0.7788982391357422, -0.4743412137031555, -0.31402072310447693, -0.5252882838249207, -0.22162310779094696, -0.5673887133598328, -0.17531681060791016, 0.13651715219020844, -0.28607913851737976, -0.5909702181816101, 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"O=C(Nc1ccc(-c2cnccn2)cc1)c1nc(Cl)ncc1Cl", "Clc1ccc(-c2nnc(CNc3ncc(Cl)cc3Cl)s2)cc1", "CC(C)N1CCN(Cc2nnc(-c3ncc(Cl)cn3)s2)CC1", "C[C@@H]1CN(C)CCN1Cc1nnc(Cc2ccc(Cl)cc2)s1", "Cc1nnc(NC(=O)COc2ccc(Cl)c(Cl)c2)s1", "CC(C)c1ccnc(N2CCN(C(=O)c3ncccn3)CC2)n1", "O=[N+]([O-])c1ccc(Cl)c(Cl)c1", "c1cnc(N2CC[NH+](Cc3nc(-c4cccnc4)ns3)CC2)nc1", "Cc1nnc(NC(=O)c2cnnn2-c2ccc(Cl)cc2)s1", "Cc1ccc(-c2nnc(CNc3ncc(Cl)cc3Cl)s2)cc1", "CC(C)(C)C(C)(C)[C@@H](O)CNC(=O)c1ncc(Cl)c(Cl)c1Cl", "O=C(Nc1ncccc1Cl)N1CCN(c2ncc(Br)cn2)CC1", "Nn1c(SCc2ccc(Cl)cn2)nnc1-c1ccc(Cl)cc1", "Clc1nc(Cl)nc(NCC2CCN(c3ccncc3)CC2)n1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "CCc1nnc(C(=O)N2CCN(c3ccc(Cl)cc3Cl)CC2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1nc(Cl)cs1", "O=C(NC[C@H]1CCS(=O)(=O)C1)c1ncc(Cl)cc1Cl", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1nnc(-c2ncc(C(=O)N[C@@H]3CC34CCC4)cn2)s1", "Cc1nnc(C(=O)Nc2ccc(-c3nn[n-]n3)cc2F)s1", 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"O=C(Nc1ccc(C(=O)[O-])nn1)c1ccc(Cl)c(Cl)c1", "CC(C)c1ccc(C(=O)N2CCN(c3ccncn3)CC2)nn1", "O=C(Nc1ccc(F)cc1)c1nnc(-c2ncc(Cl)s2)s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(NCc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1ncc(C(=O)N2CCN(Cc3nnc(C)s3)CC2)s1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)s2)cc1", "Cc1ncc(C(=O)N2CC[NH+](Cc3nnc(C)s3)CC2)s1", "Clc1ccc(OCc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Clc1ccc(SCc2nc(-c3ccc(Cl)cc3Cl)ns2)cc1", "O=C([O-])CN1CC[NH+](Cc2nsc(-c3ccc(Cl)cc3)n2)CC1", "O=C(Nc1nn[n-]n1)c1ccc(-c2nc3ccccc3s2)nn1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1nnc(Cl)s1", "CCc1nc(N2CCN(C(=O)c3ccc(Cl)cn3)CC2)c(C)s1", "O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccc(Cl)cc1Cl", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)nn1", "O=C(Nc1ccc(-c2nn[n-]n2)nn1)c1cnc2n[nH]nc2c1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nsc(-c2ccnc(NC(=O)c3ccc(Cl)s3)n2)n1", "Cn1ncnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1nnc(-c2nccs2)s1)c1ccc(Cl)c(Cl)c1", "O=C(c1cnc2[nH]ncc2c1)N1CCCC(Cc2nncs2)C1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cc2)s1", "CC(C)(C)c1nnc(C[NH+]2CCC[C@H](C(F)(F)F)C2)s1", "Fc1ccc(OCc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "Cc1ncc(C(=O)Nc2cnc(-c3ccc(Cl)cc3)nc2)cn1", "Clc1ccc(OCc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "CCCN=C(O)C1CCN(c2nnc(-c3ccc(C(C)C)cc3)s2)CC1", "Cc1nc(-c2nnc(COc3ccc(Cl)cc3Cl)s2)c(C)s1", "Cc1cc(C)nc(SCc2nnc(-c3ccccc3Cl)s2)n1", "CCS(=O)(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1", "Clc1ccc(-c2nnc(CNc3ncc(Cl)cc3Cl)s2)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)c1ncccc1Cl", "C[C@H]1CCCN(C(=O)c2nnc(C[NH+]3CC[C@H](C)C3)s2)C1", "O=C(Nc1ncc(Br)cn1)C1(c2ccc(Cl)cc2Cl)CC1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "O=C(NC1CCN(c2ccc(Cl)cn2)CC1)c1cnc(F)cn1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "Fc1ccccc1Cc1nnc(-c2nnc(-c3ccncc3)s2)o1", "CCC(CC)C(=O)NCc1nnc(-c2ccc(Cl)cc2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "CC1CCN(Cc2nnc(Cc3ncc(Cl)cc3Cl)s2)CC1", "Cc1nnc(C[NH+]2CCC[C@@H](c3nnc(C(=O)[O-])s3)C2)s1", "CCc1nnc(N2CCN(C(=O)c3ncc(Cl)cc3Cl)CC2)s1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3cc(Cl)ccc3s2)CC1"], "t_gen": 32.531, "t_surrogate": 0.0, "t_oracle": 32.531, "t_ddpp": 3.99, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3725, "cumulative_ddpp_steps": 7450, "wall_sec": 5707.443, "elapsed_sec": 36.521}
{"epoch": 149, "f_star": 1.5077911615371704, "n_oracle_calls": 18600, "epoch_fa_scores": [-0.5606345534324646, -0.4438436031341553, -0.7600576877593994, -0.543089747428894, -0.25265631079673767, -0.8190402388572693, -0.5257133841514587, -0.5125145316123962, -0.2208004891872406, -0.42750975489616394, -0.3356960117816925, -0.5731844305992126, -0.5929883122444153, -0.3783898651599884, -0.41674870252609253, -0.37876376509666443, -0.4951178729534149, -0.4199828505516052, -0.6564382314682007, -0.4028477966785431, -0.8321762084960938, -0.7452569007873535, -0.45091474056243896, -0.27813953161239624, -0.5410705804824829, -0.6687747836112976, -0.9074432253837585, -0.4096567928791046, -0.3439559042453766, -0.527646005153656, 0.34919241070747375, -0.48525023460388184, -0.8225273489952087, -0.3894118368625641, -0.49323996901512146, -0.5522069334983826, -0.5694547891616821, 0.02199290506541729, -0.6931247711181641, -0.6039245128631592, -0.5996575951576233, -0.5642271041870117, -0.4884851574897766, 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-0.8606535792350769, -0.6412007212638855, -0.4228837788105011, -0.6309964656829834, -0.5972475409507751, -0.7292459011077881, -0.7451871633529663, -0.3749230206012726, 0.1366913914680481, -0.7602622509002686, -1.2964270114898682, -0.20527274906635284, -0.41391175985336304, -0.34249332547187805, -0.2080899327993393, -0.6061972975730896, -0.5795373916625977, -0.4594292938709259, -0.5606351494789124, -0.37573277950286865, -0.48383957147598267, -0.7792332768440247, -0.7209683656692505, -0.48880279064178467, -0.368453711271286, -0.7155648469924927, -0.4625062942504883, -0.3434044122695923, -0.3511216342449188, -0.15034130215644836, -0.19966396689414978, -0.5562827587127686, -0.5839120149612427, -0.5962817072868347], "epoch_fa_smiles": ["Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(Cl)cc2Cl)CC1", "[NH3+]CCN1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "O=C([O-])c1nnc(Cc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)c1ccccc1Cl", 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{"epoch": 150, "f_star": 1.5077911615371704, "n_oracle_calls": 18724, "epoch_fa_scores": [-0.45388832688331604, -0.13045254349708557, -0.0015532608376815915, -0.9228176474571228, -0.4554552733898163, -0.30681154131889343, -0.5604878664016724, -0.1919291615486145, -0.1871715635061264, -0.5922403335571289, -0.1821090579032898, -0.1987311691045761, -0.7993677854537964, -0.720382034778595, -0.1861160546541214, -0.8104514479637146, -1.6270921230316162, -0.5075217485427856, -0.773073673248291, -0.39417701959609985, -0.4521060883998871, -0.3684433400630951, -0.3999202251434326, -0.35684463381767273, -0.6412575840950012, -0.4425531029701233, -0.3972645401954651, -0.35081037878990173, -0.17618660628795624, -0.464840829372406, -0.7534744739532471, -0.49009230732917786, -0.5833743810653687, -0.4457704424858093, -0.8108651041984558, -1.3726458549499512, -0.20067176222801208, -0.14517226815223694, -0.05260244756937027, -0.7639980316162109, -0.18338416516780853, -0.19421374797821045, 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{"epoch": 151, "f_star": 1.5077911615371704, "n_oracle_calls": 18848, "epoch_fa_scores": [0.022334154695272446, -0.6707882881164551, -0.9100964665412903, -0.7983359098434448, -0.6508289575576782, -1.7164438962936401, -0.38967299461364746, -0.5191388130187988, -0.08965752273797989, -0.36845719814300537, -0.825173556804657, 0.228401318192482, -0.9466526508331299, -0.6600202918052673, -0.9093868136405945, -0.36063772439956665, -0.7187712788581848, -0.3611522912979126, -1.1770360469818115, -0.6234279274940491, -0.7790368795394897, -1.0855289697647095, -1.871486783027649, -0.018474740907549858, -0.35585033893585205, -0.32602742314338684, -0.15123350918293, -0.5137693285942078, -1.7215014696121216, -0.6907535195350647, -0.28619256615638733, -0.36921313405036926, -0.7998520731925964, -0.5045363306999207, -0.30520352721214294, -1.0265799760818481, -0.3352181017398834, -0.15043963491916656, -0.07832423597574234, -0.3288356363773346, 0.2699238657951355, -0.29063963890075684, -0.3166486918926239, 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"cumulative_diffusion_passes": 3925, "cumulative_ddpp_steps": 7850, "wall_sec": 6004.27, "elapsed_sec": 36.11}
{"epoch": 157, "f_star": 1.5077911615371704, "n_oracle_calls": 19592, "epoch_fa_scores": [-0.6078923940658569, -0.7618448138237, -0.8632026314735413, -1.730208396911621, -0.2513922452926636, -0.3346397280693054, -5.0, -0.7931827306747437, -0.5438909530639648, -0.5240617394447327, -0.37644654512405396, -2.5206708908081055, 0.21117372810840607, -0.781607985496521, -0.4514785408973694, -0.3358512222766876, -0.5077310800552368, -0.5606460571289062, -0.5569548606872559, -0.5115763545036316, -0.412895530462265, -0.3684624433517456, -0.4612131416797638, -0.2911762595176697, -0.46433138847351074, -0.5642105340957642, -0.6199402809143066, -0.4501373767852783, -0.42689263820648193, -0.41334307193756104, -0.8400428891181946, -0.49144506454467773, -0.4890590310096741, -0.2693125009536743, -0.4927506446838379, -0.6425222158432007, -0.46477338671684265, -0.7901082038879395, -0.26486173272132874, -0.586992621421814, -0.8160260319709778, -0.2465933859348297, -0.6189952492713928, -0.329085111618042, 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{"epoch": 158, "f_star": 1.5077911615371704, "n_oracle_calls": 19716, "epoch_fa_scores": [-1.0751408338546753, -1.9136136770248413, -1.8966983556747437, -1.4470453262329102, -1.3580589294433594, -1.0967731475830078, -1.208096981048584, -1.5245214700698853, -0.8391636610031128, -0.680638313293457, -1.6267248392105103, -0.26457479596138, -0.523451566696167, -1.683908462524414, -1.564513087272644, -1.167149305343628, -1.688127875328064, -1.946699619293213, -1.6091057062149048, -1.2841049432754517, -0.2618841528892517, -0.7640991806983948, -1.7966768741607666, -0.455466628074646, -0.5363569855690002, -1.35511314868927, -1.2677721977233887, -2.2731478214263916, -0.47681310772895813, -1.7856707572937012, -0.6124218106269836, -2.001291036605835, -0.7278392314910889, -1.928205966949463, -1.5300328731536865, -1.8163566589355469, -2.5206708908081055, -1.8720401525497437, -1.2998720407485962, -2.237987995147705, -1.8504657745361328, -0.7438223958015442, -1.2986798286437988, -0.6547275185585022, 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35.29}
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"Clc1ccc(-c2nnc(C[NH+]3CCN(C4CC4)CC3)s2)cc1"], "t_gen": 32.297, "t_surrogate": 0.0, "t_oracle": 32.297, "t_ddpp": 4.359, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4025, "cumulative_ddpp_steps": 8050, "wall_sec": 6150.327, "elapsed_sec": 36.655}
{"epoch": 161, "f_star": 1.5077911615371704, "n_oracle_calls": 20088, "epoch_fa_scores": [-0.27867668867111206, -0.9890788197517395, -1.06321120262146, -0.6169482469558716, -0.17331752181053162, -0.5710113644599915, -0.8022400736808777, -0.22703851759433746, -0.33578217029571533, -0.5141302943229675, -0.4156216084957123, -0.2786734402179718, -0.4551914930343628, -0.4362628161907196, -0.5620759129524231, -0.8964220285415649, -0.3046588599681854, -0.2786780893802643, -0.46250131726264954, -0.3641679584980011, -0.5806854367256165, -0.39555200934410095, -0.017799826338887215, -1.0534014701843262, -0.46891748905181885, -0.6923637390136719, -0.7451211810112, -0.4248140752315521, -0.15239816904067993, -0.9199241995811462, -0.14792340993881226, -0.9615263938903809, -0.15554523468017578, -0.30899858474731445, -0.7685583233833313, -0.1833827942609787, -0.5647445917129517, -0.7906880378723145, -0.37665510177612305, -0.29117727279663086, -0.878856360912323, -0.3975462019443512, 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{"epoch": 162, "f_star": 1.5077911615371704, "n_oracle_calls": 20212, "epoch_fa_scores": [-0.27873820066452026, -0.4900556802749634, -0.35875409841537476, -0.13760532438755035, -0.4836113452911377, -0.34545060992240906, -0.5613968968391418, -0.529631495475769, -0.6799544095993042, -0.5158146619796753, -0.816391110420227, -0.5575852394104004, -0.41799241304397583, -0.6348696351051331, -0.36010316014289856, -0.5124235153198242, -0.7066986560821533, -0.32546189427375793, -0.5463463068008423, -0.354294091463089, -0.9310765862464905, -0.387388676404953, -0.4034389853477478, -0.6584630012512207, -0.41136783361434937, -0.5644617676734924, -0.4554700255393982, -0.8566687107086182, -0.44179192185401917, -0.8966878056526184, -0.5799281001091003, -0.9107890129089355, -0.7347816824913025, -0.2803266644477844, -0.5546091794967651, -0.7054560780525208, -1.0508337020874023, -0.6841209530830383, -0.2482747882604599, -0.8558940887451172, -0.4612029492855072, -0.3090137541294098, -0.1404808908700943, 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124, "cumulative_diffusion_passes": 4175, "cumulative_ddpp_steps": 8350, "wall_sec": 6376.584, "elapsed_sec": 36.223}
{"epoch": 167, "f_star": 1.5077911615371704, "n_oracle_calls": 20832, "epoch_fa_scores": [-0.1694212108850479, -0.4670441746711731, -0.700160562992096, -0.6817299723625183, -0.4641733467578888, -0.3833830952644348, -0.4486062824726105, -0.695999264717102, -0.770936131477356, -0.7599166631698608, -0.40352287888526917, -0.6051225066184998, -0.3813178837299347, -0.6132940649986267, -0.14129553735256195, -0.3065798580646515, -1.0181525945663452, -1.5461853742599487, -0.2871572971343994, -0.4992808699607849, -0.5197275876998901, -0.7102482914924622, -0.47739413380622864, -0.43389949202537537, -0.7504929304122925, -0.6398431062698364, -0.30235934257507324, -0.7467405200004578, -0.6680168509483337, -1.124078392982483, -0.44796040654182434, -0.56761634349823, -1.2779921293258667, -0.2406310886144638, -1.1746069192886353, -0.6760319471359253, -0.49714425206184387, 0.11057163774967194, -1.1546573638916016, -0.43913984298706055, -0.560533344745636, -0.8382056951522827, -0.22765959799289703, 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{"epoch": 171, "f_star": 1.5077911615371704, "n_oracle_calls": 21328, "epoch_fa_scores": [-0.758255660533905, -1.812812328338623, -0.4884912967681885, -0.6418752670288086, -0.7463814616203308, -0.5210304260253906, -0.6458826661109924, -0.6757662296295166, -0.6634252071380615, -0.49559321999549866, -0.48546886444091797, -0.48689720034599304, -0.591262936592102, -0.41575711965560913, -0.9052581787109375, -1.4584285020828247, -0.1351979821920395, -0.3705155551433563, -0.41482552886009216, -0.5371429324150085, -0.6034489274024963, -1.7028086185455322, -0.1387416124343872, -0.49462616443634033, -0.23351682722568512, -0.5358657240867615, 0.06493188440799713, -0.6871570348739624, -0.5001851320266724, -0.3403213620185852, -0.3685172498226166, -0.8000072240829468, 0.0016201705439016223, -0.7928743362426758, -0.27445462346076965, -0.4658345580101013, -0.7372083067893982, -0.5899184942245483, -0.45010116696357727, -0.3068368136882782, -0.2828390300273895, -0.6538296937942505, 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"O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1nc(Cl)cs1", "O=C(Nc1ccc(Cl)cc1Cl)c1csc(-c2ccc(Cl)cc2)n1", "Clc1cc(Cl)c(CNc2nccnc2-c2nn[n-]n2)cc1Cl", "O=C(Nc1nnc(-c2ccccc2Cl)s1)c1ccc(Cl)cc1Cl", "O=C(NC1CCN(c2ncc(Cl)cn2)CC1)c1cccnc1Cl", "Cc1ccc(C(=O)N[C@H]2CCCO[C@H]2c2ccccc2Cl)nn1", "O=C(Nc1ncccc1Cl)N1CCN(c2ncc(Cl)cn2)CC1", "Cc1nnc(N2CCC[C@@H]2C(=O)Nc2cnc(Cl)cn2)s1", "CC[C@H]1CCCN(C(=O)N2CCN(c3cnc(Cl)cn3)CC2)C1", "c1cc(-c2noc(Cc3ccc(N4CCCCC4)nn3)n2)cnn1", "Clc1ccc2nnc(CSc3nnc(-c4nn[n-]n4)s3)n2c1", "Cn1nc(CNC(=O)c2ccc(Cl)cc2)c2nccnc21", "Cc1nnc(CSc2nnc(-c3cccc(Cl)c3)n2C)n1C", "CC1CCC([NH2+]Cc2nnc(-c3ccc(Cl)cc3Cl)s2)CC1", "O=C(Nc1ncc(Cl)nc1Cl)c1ccc(C(F)(F)F)nn1", "Clc1ccc(-c2nnc(CNc3cc(Cl)ccc3Cl)s2)cc1", "Cc1ncnc(Cl)c1NC(=O)N[C@H]1CCC(C)(C)C1", "Cc1nc(NC(=O)c2cnn(C)n2)n(C2CCCCC2)n1", "Clc1ccc(-c2nsc(COc3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "O=C(NCc1nc2c(s1)CCCC2)c1ccc(Cl)cc1Cl", "Cc1nc(C2CC2)sc1CNC(=O)c1nnn[nH]1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3cc(Cl)ncc3s2)CC1", "[NH-]C(=O)N1CCN(C(=O)c2[c]cc(-c3nn[n-]n3)[o+]c2)CC1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1nc(Cl)ns1)c1nnc(-c2ccc(Cl)cc2)s1", "C[C@@H]1CCN(C(=O)C(=O)NCc2ncc(Cl)cc2Cl)C1", "Cc1nnc(CNC(=O)[C@@H](C)Cc2ccc(Cl)cc2Cl)s1", "O=C(Cc1nncs1)N1CCN(C(=O)c2ncccn2)CC1", "CC(=O)N1CCN(C(=O)c2nnc(-c3cccnn3)s2)CC1", "CC1(C(=O)Nc2nnc(-c3ccc(Cl)cc3Cl)s2)CCC1", "O=C(Nc1ccc(C(F)(F)F)nn1)c1ccc(Cl)cc1Cl", "CC(C)(C)C(NCc1cccnc1Cl)c1ccc(Cl)cc1Cl", "Clc1cc(Cl)c(NCc2nnc(-c3ccncc3)s2)cc1Cl", "Cc1nnc(CNC(=O)Nc2ncccc2Cl)s1", "O=C(Cc1cnccn1)NC1CCN(c2ccccc2Cl)CC1", "Cn1nncc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(N2CCOCC2)nn1)c1ncc(Cl)cc1Cl", "O=C(Nc1ncc(C(F)(F)F)nn1)c1ccc(Cl)cc1Cl", "O=C(Nc1nccc(C(F)(F)F)n1)c1cc(Cl)ccc1Cl", "CC(C)(C)c1nnc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)s1", "O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2Cl)ns1", "Cc1nnc(-n2cc(C(=O)Nc3ccc(Cl)nn3)cn2)s1", "Cc1nc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)ns1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1Cl", "Cc1ncsc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1", "Cc1ncc(C(=O)N2CCN(Cc3nnc(C)s3)CC2)s1", "O=C(c1ccc(Cl)nn1)N1CCN(Cc2ncccc2Cl)CC1"], "t_gen": 32.17, "t_surrogate": 0.0, "t_oracle": 32.17, "t_ddpp": 3.947, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4300, "cumulative_ddpp_steps": 8600, "wall_sec": 6569.63, "elapsed_sec": 36.117}
{"epoch": 172, "f_star": 1.5077911615371704, "n_oracle_calls": 21452, "epoch_fa_scores": [-0.5599778294563293, -0.5275132656097412, -0.6895983815193176, -0.45431575179100037, -0.37826859951019287, -0.24892716109752655, -0.48823773860931396, -0.5203254222869873, -0.5357339382171631, -0.5088942646980286, -0.30199262499809265, -0.7530821561813354, -0.5093566179275513, -0.3771514296531677, -0.2013605535030365, -0.9287078976631165, -0.45182088017463684, -0.33680376410484314, -1.094071626663208, -0.370357483625412, -0.3946322500705719, -0.5184437036514282, -0.44243016839027405, -0.28453466296195984, -0.40993234515190125, -0.5199861526489258, -0.5497222542762756, -0.7286177277565002, -0.5516512393951416, -0.3884223699569702, -0.5072720646858215, -0.5182766914367676, -0.7541224956512451, -0.26934418082237244, -0.364437997341156, -0.8112760186195374, -0.4340772032737732, -0.7058008313179016, -0.3294110596179962, -0.18286637961864471, -0.5194899439811707, -0.8222715854644775, 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"O=C(Nc1ncc(Cl)cc1Cl)c1cnc(-c2ncccn2)nc1", "Cn1c(NC(=O)c2ccc(Cl)cn2)nnc1-c1ccccc1Cl"], "t_gen": 32.637, "t_surrogate": 0.0, "t_oracle": 32.637, "t_ddpp": 3.941, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4350, "cumulative_ddpp_steps": 8700, "wall_sec": 6642.905, "elapsed_sec": 36.578}
{"epoch": 174, "f_star": 1.5077911615371704, "n_oracle_calls": 21700, "epoch_fa_scores": [-0.5522300004959106, -0.3385520875453949, 0.004607976879924536, -0.3362339735031128, -0.2519600987434387, -0.5703935027122498, -0.9496298432350159, -0.34135618805885315, -0.4885020852088928, -0.43453776836395264, -0.6803921461105347, -0.6427972912788391, 0.034641943871974945, -0.45545774698257446, -0.5914797782897949, -0.5297330021858215, -0.7398115396499634, -0.7838940024375916, -0.9378191828727722, -0.42132827639579773, -0.4545762240886688, -0.4814937114715576, -0.3889061510562897, -0.46251463890075684, -0.3810841739177704, -0.7138333320617676, -0.20895251631736755, -0.5213041305541992, -0.45547130703926086, -0.3512972295284271, -0.5556647777557373, -0.88100266456604, 0.2225155532360077, -0.5930382013320923, -0.5097445845603943, -0.5513663291931152, -0.7573544979095459, -0.5528596043586731, -0.4545704424381256, -0.273949533700943, -0.5168728828430176, -0.8227078318595886, -1.8714869022369385, 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{"epoch": 178, "f_star": 1.5077911615371704, "n_oracle_calls": 22196, "epoch_fa_scores": [-0.5198971629142761, -0.3601242005825043, -1.1279643774032593, -0.45334404706954956, -1.1433961391448975, -1.0845345258712769, -0.4795547127723694, -0.5301424860954285, -0.7511835098266602, -0.4192100167274475, -0.4787810444831848, -0.22159619629383087, -0.5630954504013062, -0.6172972321510315, -0.5201662182807922, -0.49108728766441345, -0.5191442966461182, -0.4190734922885895, -0.7926117777824402, -0.8800519108772278, -0.857308030128479, -0.4821038544178009, -1.342106580734253, -1.1943867206573486, -0.4090728163719177, -1.0763472318649292, 0.026872018352150917, -0.03675443306565285, -0.429106742143631, -0.6252869367599487, -0.319826602935791, -0.8994302749633789, -0.35638996958732605, -0.7010391354560852, -0.5442506670951843, -0.6958312392234802, -0.5043528079986572, -0.4229010045528412, -0.5270708799362183, -0.5773403644561768, -0.6633670926094055, -0.8752562999725342, -0.45730841159820557, 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"t_surrogate": 0.0, "t_oracle": 32.521, "t_ddpp": 4.279, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4600, "cumulative_ddpp_steps": 9200, "wall_sec": 7025.031, "elapsed_sec": 36.8}
{"epoch": 184, "f_star": 1.5077911615371704, "n_oracle_calls": 22940, "epoch_fa_scores": [-0.42829376459121704, -2.2748303413391113, -0.45222166180610657, -0.8954280614852905, -0.6815789937973022, -0.8371089696884155, -0.4631675183773041, -0.524481475353241, -0.48116225004196167, -0.25738757848739624, -0.45425260066986084, -0.4971415400505066, -0.7531092166900635, -0.5924563407897949, -0.5214046835899353, -0.7969913482666016, -1.8714873790740967, -0.6293455958366394, -1.1055629253387451, -0.6932849287986755, -0.5682693123817444, -0.4690438508987427, -0.5656701326370239, -1.8455989360809326, -0.8080071210861206, -0.553684651851654, -0.5838550329208374, -0.4233177602291107, -0.25635257363319397, -0.48163679242134094, -0.37246474623680115, -0.4936017692089081, -1.4517741203308105, -0.4503861963748932, -1.031340479850769, -0.36258119344711304, -0.9782508611679077, -0.848152756690979, -0.7732129096984863, -0.3461894690990448, -0.545798122882843, -0.7274469137191772, -0.49883756041526794, 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"cumulative_diffusion_passes": 4625, "cumulative_ddpp_steps": 9250, "wall_sec": 7061.708, "elapsed_sec": 36.676}
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{"epoch": 188, "f_star": 1.5077911615371704, "n_oracle_calls": 23436, "epoch_fa_scores": [-0.01782265119254589, -0.3409101366996765, -0.29648250341415405, -0.4605449140071869, -0.4614340364933014, -0.34730401635169983, -0.4957474172115326, -0.46485620737075806, -2.5206708908081055, -0.334552139043808, -0.43911615014076233, -0.6028398275375366, -0.4916321337223053, -0.42767733335494995, -0.45388463139533997, -0.43390223383903503, -0.5830367803573608, -0.5745617747306824, -0.4390725791454315, -0.4130324125289917, -0.5548103451728821, -0.28819388151168823, -0.530683696269989, -0.3122904300689697, -0.1714395135641098, -0.9360142946243286, -0.7675569653511047, -0.6402257084846497, -0.8694211840629578, -0.10286591202020645, -0.541723370552063, -0.461201012134552, -0.5887768864631653, 0.12189888209104538, -0.3048841059207916, -0.48039907217025757, -0.5181063413619995, -0.747353196144104, -0.5567961931228638, -0.9967697858810425, 0.012235203757882118, -0.9549720883369446, -0.5259605050086975, 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"O=C(Nc1ncc(Cl)cc1Cl)C1CCN(c2ccccn2)CC1", "Cc1ccc(C(=O)N2CCC[C@H](Cc3ncccn3)C2)c(C)n1", "c1cnc(-c2nnc(CN3CCN(c4ncccn4)CC3)s2)nc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(c1nnc(-c2nc[nH]n2)s1)N1CCC[C@@H]1c1ccncn1", "O=C(Nc1nnc(-c2ccncc2)s1)c1cnc2nnnn2c1", "COc1cc(-c2nn[n-]n2)c(Cl)cc1C(=O)N1CCC[C@H](C)C1", "Cc1nn(-c2ccc(Cl)cc2)nc1C(=O)N1CCC[C@H](C[NH3+])C1", "Cc1nnc(C2CCN(C(=O)c3c(C)nc4ccccc4c3C)CC2)s1", "Cc1nnc(Cc2nnc(C(=O)N3CCC(C)CC3)s2)s1", "O=C(NCc1nc2nccnc2s1)c1cc(Cl)cc(Cl)c1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)nc2)s1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "CN1CCN(Cc2ccc(S(=O)(=O)N3CC[C@@H]([NH-])C3)cn2)CC1", "Nc1nnc(S(=O)(=O)c2ccc(Cl)cc2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1ccc(-c2nnc(NC(=O)c3ccc(Cl)cn3)s2)s1", "CC(C)(C)OC(N)=O", "O=S(=O)(c1ccc(Cl)cc1)N1CC[C@@H](S)C1", "Cc1nnc([C@H]2CCC[C@@H]2NC(=O)c2ccc(Cl)nc2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(NC(=O)c2ccc(-c3ncc(Cl)s3)cc2)s1", 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"CC(C)(C)c1nnc(C(=O)Nc2nc3nccnc3s2)s1", "Cn1nncc1C(=O)N1CC[NH+](Cc2ncc(Cl)cc2Cl)CC1", "Clc1ccc2nc(CSc3nnc(-c4nn[n-]n4)s3)sc2c1", "CCc1nnc(CNC(=O)c2sc(Cl)nc2C)s1", "Clc1ccc(-c2nnc(C[NH+]3CCC[C@@H]3c3nn[n-]n3)s2)s1", "Cc1nnc(NC(=O)c2cnc(-c3ccc(Cl)cc3)s2)s1", "O=CN1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1", "Cc1nnc(C[NH2+][C@@H]2CCN(c3ncccn3)C[C@@H](C)C2)s1", "C[NH2+]Cc1nnc(-c2nn[n-]n2)s1", "COc1cnc(N2CCN(C(=O)c3nncc(C)n3)CC2)nc1", "Cc1nnc(NC(=O)c2ccc(-c3nnc(C)s3)cn2)s1", "O=C(NC1CCN(c2ncccn2)CC1)c1ncc(Cl)cc1Cl", "O=C(N[C@H]1CC12CC[NH2+]CC2)c1nccnc1-c1ccnnc1", "CCc1nnc(-c2ccc(C(=O)N3CCCS[C@H](C)C3)cc2)s1", "O=C(Nc1nc2cccnc2s1)c1ccc(-c2ncsn2)nn1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2nccnc2s1", "O=C(Nc1ncccc1Cl)c1nc(-c2ncc(Cl)cc2Cl)n[nH]1", "Cc1nn(C)nc1C(=O)Nc1ccnc(C(F)(F)F)c1Cl", "O=C(Nc1ncc(Cl)cc1Cl)c1nnc(-c2ccccc2Cl)s1", "Cc1nnc(-n2nnc(C(=O)Nc3ccc(F)cc3)n2)s1", "O=C(Nc1ncc(Cl)nn1)C1(c2ccc(Cl)cc2Cl)CC1", "CN1CCCC1C(F)(F)F", "Cc1cc(CN(C)c2nnc(-c3ccc(Cl)cc3Cl)s2)ccc1F", 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