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"C[NH+]1CCC[C@@H](CNC(=O)N2CCOC3(CCCC3)C2)C1"], "t_gen": 36.458, "t_surrogate": 0.0, "t_oracle": 36.458, "t_ddpp": 4.25, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 50, "cumulative_ddpp_steps": 100, "wall_sec": 79.745, "elapsed_sec": 40.708}
{"epoch": 2, "f_star": -0.48048147559165955, "n_oracle_calls": 372, "epoch_fa_scores": [-1.245951533317566, -1.1074833869934082, -1.588168978691101, -1.1233594417572021, -0.5355464220046997, -1.2535008192062378, -0.897567629814148, -1.4240233898162842, -1.4081376791000366, -1.129781723022461, -1.1586993932724, -0.9715662598609924, -0.9741548895835876, -0.9681177139282227, -0.9555474519729614, -1.0846185684204102, -1.2886528968811035, -1.5018657445907593, -1.4877312183380127, -1.1377052068710327, -1.2527999877929688, -1.6297264099121094, -1.2652182579040527, -1.3126178979873657, -1.106553077697754, -1.7010966539382935, -1.2054808139801025, -1.0330052375793457, -1.1292221546173096, -0.8656629323959351, -2.0145394802093506, -1.150528073310852, -1.5610753297805786, -1.6987184286117554, -1.1219812631607056, -1.0610651969909668, -1.159989595413208, -1.3285491466522217, -1.5166780948638916, -1.4389623403549194, -1.613814115524292, -0.9838153123855591, -0.9439847469329834, -1.1237906217575073, 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"Fc1ccc(CNc2cc(-c3ccc(F)cc3)ncn2)cc1"], "t_gen": 35.599, "t_surrogate": 0.0, "t_oracle": 35.599, "t_ddpp": 5.034, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 75, "cumulative_ddpp_steps": 150, "wall_sec": 120.378, "elapsed_sec": 40.633}
{"epoch": 3, "f_star": -0.4274212121963501, "n_oracle_calls": 496, "epoch_fa_scores": [-0.7926108241081238, -0.7715628743171692, -0.9598268866539001, -0.561545729637146, -0.9091507196426392, -1.4765735864639282, -1.1227415800094604, -1.201484203338623, -1.1481728553771973, -0.9292205572128296, -0.9363344311714172, -0.938251256942749, -1.235302209854126, -0.925069272518158, -0.9279338121414185, -1.4432698488235474, -0.9746195077896118, -0.8169360756874084, -1.0116146802902222, -0.8801659345626831, -1.4217538833618164, -1.2046234607696533, -0.4274212121963501, -1.0661180019378662, -0.9590710401535034, -1.010372519493103, -1.2552669048309326, -1.0317442417144775, -1.3102495670318604, -1.0166020393371582, -1.0322821140289307, -1.6758604049682617, -0.9653803110122681, -1.4425373077392578, -1.3583195209503174, -1.1945455074310303, -1.1838840246200562, -1.455124020576477, -1.1806217432022095, -1.452455759048462, -1.0051130056381226, -1.2723499536514282, -1.0052491426467896, 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{"epoch": 4, "f_star": -0.28220418095588684, "n_oracle_calls": 620, "epoch_fa_scores": [-0.8914209008216858, -1.2196638584136963, -1.6122702360153198, -1.1131221055984497, -1.0432469844818115, -1.0390008687973022, -1.0885189771652222, -1.2275680303573608, -0.6447826027870178, -1.0904804468154907, -0.9444301724433899, -0.976806640625, -1.2952500581741333, -0.9703730344772339, -1.1655124425888062, -1.3317049741744995, -1.352155327796936, -0.9031165838241577, -1.3289330005645752, -0.9098408818244934, -1.1699670553207397, -0.6342540383338928, -1.431965708732605, -1.1843831539154053, -1.060994029045105, -1.075212001800537, -1.512969732284546, -1.3369531631469727, -1.4856977462768555, -1.1890273094177246, -1.1393115520477295, -1.3126904964447021, -1.2523155212402344, -1.2786338329315186, -1.0565165281295776, -0.9965423941612244, -1.492527961730957, -0.7000523209571838, -1.6232877969741821, -1.379135251045227, -1.1886215209960938, -0.9020028114318848, -1.0246784687042236, -0.90650874376297, 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{"epoch": 5, "f_star": -0.28220418095588684, "n_oracle_calls": 744, "epoch_fa_scores": [-0.9953011274337769, -1.4813952445983887, -0.6693887710571289, -0.9525816440582275, -1.0789954662322998, -1.359917402267456, -0.9767692685127258, -0.8232616782188416, -1.036950707435608, -1.023525357246399, -1.1568440198898315, -0.9881395697593689, -1.4434903860092163, -1.1077460050582886, -1.5510932207107544, -1.5103248357772827, -1.115899920463562, -1.370437741279602, -1.3019484281539917, -0.8799307942390442, -1.4251811504364014, -1.2399816513061523, -1.3559561967849731, -0.770859956741333, -1.5490418672561646, -1.5155975818634033, -1.263420820236206, -1.1882059574127197, -1.0883073806762695, -1.6737457513809204, -0.8638108372688293, -1.1502019166946411, -1.284911036491394, -1.1838971376419067, -1.4075795412063599, -1.064454197883606, -1.0520291328430176, -0.8405542969703674, -1.6700435876846313, -0.9884608387947083, -1.3111381530761719, -1.3045722246170044, -0.9892295598983765, 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{"epoch": 7, "f_star": -0.28220418095588684, "n_oracle_calls": 992, "epoch_fa_scores": [-1.5634618997573853, -1.1107457876205444, -0.8960795998573303, -1.1488394737243652, -1.1173326969146729, -1.0079094171524048, -1.4951610565185547, -1.2482929229736328, -0.8674588799476624, -0.9670462608337402, -1.0830551385879517, -1.5808054208755493, -0.9061622023582458, -1.1301029920578003, -1.4118019342422485, -1.3285704851150513, -0.8982436656951904, -1.326578974723816, -0.8518151044845581, -1.0084965229034424, -1.0691707134246826, -1.6026047468185425, -1.1004939079284668, -1.1917332410812378, -1.5709527730941772, -1.6247737407684326, -1.049750566482544, -0.9087856411933899, -0.8674735426902771, -1.1850837469100952, -1.4710038900375366, -1.6607314348220825, -0.8183008432388306, -1.6003559827804565, -1.0373883247375488, -1.5096983909606934, -1.092793583869934, -0.9573495984077454, -0.8321508169174194, -0.9840185642242432, -1.2012708187103271, -1.6713563203811646, -0.8826681971549988, 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{"epoch": 8, "f_star": -0.24370849132537842, "n_oracle_calls": 1116, "epoch_fa_scores": [-0.7394313216209412, -0.9680650234222412, -0.7983759045600891, -1.381532907485962, -0.9369720220565796, -0.8179988861083984, -0.9784148931503296, -0.7629387378692627, -0.9141481518745422, -1.4474034309387207, -1.5533355474472046, -1.6607660055160522, -1.3857837915420532, -1.3544635772705078, -0.957431972026825, -1.4262747764587402, -1.1338270902633667, -1.2760138511657715, -1.2982491254806519, -0.9290248155593872, -0.7847817540168762, -1.3154504299163818, -0.8348643779754639, -0.7955493330955505, -1.0675334930419922, -1.0467852354049683, -1.0348032712936401, -1.2425671815872192, -1.4463157653808594, -1.4379997253417969, -0.7167292833328247, -0.9485898613929749, -1.4917322397232056, -1.247896671295166, -1.0566166639328003, -1.28603994846344, -0.5968824028968811, -1.0124149322509766, -1.0351849794387817, -0.9145469069480896, -0.938682496547699, -1.417353630065918, -1.1194069385528564, 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{"epoch": 9, "f_star": -0.025983721017837524, "n_oracle_calls": 1240, "epoch_fa_scores": [-0.7735465168952942, -0.8533795475959778, -1.2335833311080933, -0.9723633527755737, -1.0510867834091187, -0.8640441298484802, -1.0055224895477295, -1.0068182945251465, -0.6904781460762024, -1.128043532371521, -1.1868196725845337, -0.8874133229255676, -1.0964711904525757, -0.7948428392410278, -0.977289617061615, -1.1686997413635254, -0.97271329164505, -0.9236742258071899, -1.0158356428146362, -1.3966405391693115, -0.9040218591690063, -1.03267502784729, -1.329925298690796, -0.8188337683677673, -0.7144262194633484, -1.2271987199783325, -1.058907389640808, -1.130124807357788, -1.0699012279510498, -0.8820387125015259, -0.639194905757904, -1.363618016242981, -1.2379339933395386, -0.9987605810165405, -1.0973455905914307, -0.9127036333084106, -0.9095724821090698, -0.891691267490387, -0.9982141852378845, -1.1270636320114136, -0.6063719391822815, -1.0912212133407593, -1.06263267993927, -1.1965440511703491, 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{"epoch": 10, "f_star": -0.025983721017837524, "n_oracle_calls": 1364, "epoch_fa_scores": [-0.881388783454895, -0.9607093930244446, -0.8333700895309448, -0.8399826884269714, -1.1029947996139526, -0.850882887840271, -0.8655069470405579, -1.0517901182174683, -1.2417080402374268, -0.6433257460594177, -0.6945546269416809, -1.3103853464126587, -0.6429733633995056, -1.3056232929229736, -0.7803870439529419, -0.6043861508369446, -0.7672288417816162, -1.0169122219085693, -1.285155177116394, -1.3264673948287964, -0.7052502632141113, -0.538612425327301, -1.1173875331878662, -0.7656230330467224, -1.0185797214508057, -0.9578230381011963, -0.8778753876686096, -1.5174767971038818, -0.8799099326133728, -0.9606227874755859, -0.8198423981666565, -0.996666669845581, -0.7978380918502808, -0.9462754726409912, -1.5168774127960205, -0.6922263503074646, -1.2818355560302734, -1.2277628183364868, -1.3705897331237793, -1.2273470163345337, -1.1565430164337158, -1.4435651302337646, -1.1524046659469604, 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{"epoch": 14, "f_star": -0.025983721017837524, "n_oracle_calls": 1860, "epoch_fa_scores": [-1.188178300857544, -1.3367068767547607, -0.7099217772483826, -1.2984448671340942, -1.1171307563781738, -1.298316240310669, -0.7680017948150635, -0.7543291449546814, -0.9206811785697937, -0.28823307156562805, -0.6687980890274048, -0.8729707598686218, -1.131425142288208, -1.0950706005096436, -0.9541839957237244, -0.9235201478004456, -0.9217482805252075, -0.8916963934898376, -1.1703660488128662, -0.9718292355537415, -0.7981592416763306, -1.237627625465393, -0.9302486181259155, -0.897564709186554, -0.9159471392631531, -0.8457289934158325, -1.4325302839279175, -1.3262141942977905, -0.696938157081604, -0.9508916735649109, -1.6519924402236938, -0.8148435354232788, -1.0720590353012085, -0.8383379578590393, -0.8142869472503662, -0.9694408178329468, -0.8677762746810913, -0.7712677121162415, -0.7567761540412903, -1.011121392250061, -1.0525639057159424, -0.9472326636314392, -1.2397600412368774, 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{"epoch": 15, "f_star": -0.025983721017837524, "n_oracle_calls": 1984, "epoch_fa_scores": [-1.0765526294708252, -0.8563703298568726, -0.9833758473396301, -1.2356986999511719, -0.6809034943580627, -0.8409115672111511, -1.0090816020965576, -1.1126030683517456, -0.9955390095710754, -1.3124444484710693, -1.5845015048980713, -0.6496193408966064, -0.8489387035369873, -1.2083545923233032, -1.4758743047714233, -1.3754690885543823, -1.0599565505981445, -1.0553401708602905, -0.9094897508621216, -1.022587537765503, -0.17158997058868408, -0.9395126104354858, -1.1247272491455078, -1.2628328800201416, -0.7726682424545288, -0.7833828926086426, -1.3878921270370483, -1.1870698928833008, -1.0025854110717773, -1.2350490093231201, -0.6675766110420227, -0.9814110398292542, -0.990760862827301, -0.997650146484375, -1.4019386768341064, -1.0419481992721558, -1.0073020458221436, -0.9153547883033752, -0.8241274356842041, -1.0480825901031494, -0.7621098160743713, -0.5968129634857178, -1.3031412363052368, 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{"epoch": 19, "f_star": -0.010810240171849728, "n_oracle_calls": 2480, "epoch_fa_scores": [-0.6679458618164062, -1.2438656091690063, -1.3861125707626343, -1.2157697677612305, -0.8269363641738892, -0.7598947882652283, -0.7138168215751648, -0.8122851252555847, -0.7077149152755737, -1.2569514513015747, -0.4150538146495819, -1.1230722665786743, -1.5409619808197021, -1.0291516780853271, -1.2665461301803589, -0.8258152604103088, -1.6839022636413574, -0.716694712638855, -0.6473008394241333, -0.45617029070854187, -0.664425790309906, -0.9695530533790588, -1.3029558658599854, -1.412848711013794, -1.5687776803970337, -0.8527329564094543, -0.7628434896469116, -1.460619568824768, -1.1106922626495361, -0.8589875102043152, -1.1032322645187378, -1.127711296081543, -1.0845606327056885, -0.8710026144981384, -1.6483592987060547, -0.8919024467468262, -0.6214521527290344, -1.0823606252670288, -0.8396900296211243, -0.9610308408737183, -1.0964939594268799, -0.8594175577163696, -0.35059255361557007, 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"Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "CCC(C(=O)Nc1ccc(-c2nncs2)cc1)c1ccccc1"], "t_gen": 35.058, "t_surrogate": 0.0, "t_oracle": 35.058, "t_ddpp": 4.276, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 500, "cumulative_ddpp_steps": 1000, "wall_sec": 815.922, "elapsed_sec": 39.334}
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{"epoch": 24, "f_star": 0.0915357694029808, "n_oracle_calls": 3100, "epoch_fa_scores": [-0.8943609595298767, -0.8646529316902161, -0.9378286600112915, -1.1290594339370728, -1.196408748626709, -0.823630154132843, -0.6300623416900635, -0.8380565047264099, -0.5027003288269043, -0.7794373035430908, -0.9367094039916992, -0.8013319373130798, -1.0889443159103394, -0.8789260983467102, -0.8784600496292114, -0.8675619959831238, -1.2018963098526, -0.7121113538742065, -0.8597436547279358, -0.7986043095588684, -0.8341563940048218, -0.8147480487823486, -0.8868011832237244, -1.0736041069030762, -0.5999287366867065, -0.46806925535202026, -1.1205614805221558, -0.2774466574192047, -0.7249302864074707, -1.0120748281478882, -1.0087254047393799, -0.6383147835731506, -0.9977167844772339, -0.6979107856750488, -0.5524739027023315, -0.23786212503910065, -0.7775673270225525, -0.47736698389053345, -0.6943580508232117, -0.8282977342605591, -1.2426235675811768, -0.25710612535476685, -0.7770938277244568, 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{"epoch": 25, "f_star": 0.0915357694029808, "n_oracle_calls": 3224, "epoch_fa_scores": [-0.47137510776519775, -0.7050459384918213, -1.066892147064209, -0.5591980218887329, -0.5825070738792419, -0.9041681289672852, -0.7767884135246277, -0.9939699769020081, -0.661938488483429, -0.5591400265693665, -1.0328607559204102, -0.922797679901123, -0.7913972735404968, -1.0752464532852173, -1.7492947578430176, -0.7295234799385071, -0.6309221386909485, -1.0594686269760132, -0.8570125699043274, -0.5887107849121094, -0.03708656132221222, -0.5689762234687805, -0.7447450757026672, -0.9073187708854675, -0.9952799081802368, -0.591917097568512, -0.8953722715377808, -0.7721747159957886, -0.16850483417510986, -0.7125959396362305, -0.5967423915863037, -0.6205556988716125, -0.7454807162284851, -0.698652982711792, -0.730482816696167, -0.9875358939170837, -0.4642123878002167, -0.5439663529396057, -0.11606632173061371, -0.8549079298973083, -0.63951575756073, -0.8245354890823364, -0.8146817088127136, 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{"epoch": 32, "f_star": 0.2724275588989258, "n_oracle_calls": 4092, "epoch_fa_scores": [-1.276869535446167, -0.6764215230941772, -0.6587899327278137, -1.2800217866897583, -0.7988116145133972, -0.2007918357849121, -0.5013529062271118, -0.44328489899635315, -0.496375173330307, -0.26968222856521606, -0.6265515685081482, -0.304022878408432, -0.5081570744514465, -0.8777140378952026, 0.03897138684988022, -0.640164852142334, -0.817503035068512, -0.4688790440559387, -0.74855637550354, -0.09264837205410004, -0.6753563284873962, -0.5449442267417908, -0.27248162031173706, -0.9640007019042969, -0.513930082321167, -1.273773431777954, -1.0310567617416382, 0.24691708385944366, -0.6060680150985718, -0.7392545938491821, -0.6379324197769165, -1.3330662250518799, -0.7200362086296082, -0.8521867990493774, -0.8026614785194397, -0.44239526987075806, -1.2676938772201538, -0.48590904474258423, -1.090449333190918, -0.6965693831443787, 0.017365843057632446, -0.6016365885734558, -0.30856019258499146, 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{"epoch": 33, "f_star": 0.2724275588989258, "n_oracle_calls": 4216, "epoch_fa_scores": [-0.5836516618728638, -0.7835233211517334, -0.43246686458587646, -0.6507455110549927, -0.7883986234664917, -0.8011645674705505, -0.7537588477134705, -0.6010488271713257, -0.8810442686080933, -0.5940532684326172, -1.3575854301452637, -0.9985390901565552, -0.466543048620224, -0.8524430394172668, -0.8070376515388489, -0.6295881867408752, -1.3618210554122925, -0.58335942029953, -0.5685276389122009, -1.5329997539520264, -0.5519882440567017, -1.17012619972229, -0.9921280741691589, -0.5529109835624695, -1.1828866004943848, -0.9195857048034668, -0.7547092437744141, -0.6161234378814697, -0.7576107382774353, -0.659111738204956, -1.0295815467834473, -0.9635767936706543, -1.1151224374771118, -0.3868952989578247, -1.1150192022323608, -0.7066999077796936, -0.854228138923645, -1.1737602949142456, -0.8488336205482483, -0.5071810483932495, -1.1101096868515015, -0.3661700487136841, -1.0432429313659668, 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{"epoch": 34, "f_star": 0.2724275588989258, "n_oracle_calls": 4340, "epoch_fa_scores": [-0.6002278923988342, -0.76499342918396, -0.7484340667724609, -0.73524010181427, -0.8069332838058472, -0.837364673614502, -0.5820906758308411, -0.8276141881942749, -0.6022297739982605, -0.7218469977378845, -0.14052382111549377, -0.9835065603256226, -0.8795055747032166, -0.6898065805435181, -0.3860293924808502, -0.6765867471694946, -0.8144336342811584, -1.0732996463775635, -0.7284067273139954, -0.09114127606153488, -0.939232587814331, -1.7936549186706543, -0.1927020102739334, -0.5606539249420166, -0.8589185476303101, -0.7752533555030823, -0.9959493279457092, -0.6476280689239502, -0.8989607691764832, -0.18571290373802185, -0.7152553200721741, -0.8658573031425476, -0.7933926582336426, -0.2943750023841858, -0.7401918172836304, -1.5548087358474731, -0.23210196197032928, -0.790457546710968, -1.2004201412200928, -1.3133295774459839, -0.6277657151222229, -0.9685124158859253, -0.49896442890167236, 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{"epoch": 35, "f_star": 0.2724275588989258, "n_oracle_calls": 4464, "epoch_fa_scores": [-0.8933142423629761, -0.6731292009353638, -0.6487604975700378, -0.6898948550224304, -1.1261017322540283, -0.5143590569496155, -0.7280238270759583, -1.2487729787826538, -0.7978503108024597, -0.24417538940906525, -0.7138047218322754, -0.7616127729415894, -1.1384224891662598, -0.6229687929153442, -0.9635470509529114, -0.12137144058942795, -0.9253543615341187, -0.8466495275497437, -0.5747979879379272, -0.907685399055481, -0.46167367696762085, -0.8215515613555908, -0.9910984635353088, -0.879446804523468, -0.7592719197273254, -0.6841313242912292, -0.6055949330329895, -0.9941706657409668, -0.6656563878059387, -0.9223097562789917, -0.7855998277664185, -1.834823727607727, -1.1069954633712769, -1.4096779823303223, -1.06264328956604, -1.2501075267791748, -0.6649172306060791, -0.8438125848770142, -0.6069766879081726, -0.6066564321517944, -1.1723500490188599, -0.7862496972084045, -1.2698798179626465, 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"C#CCn1c(NC(=O)c2ccc(Cl)cc2)nc2ccccc21"], "t_gen": 34.583, "t_surrogate": 0.0, "t_oracle": 34.583, "t_ddpp": 4.204, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 950, "cumulative_ddpp_steps": 1900, "wall_sec": 1533.638, "elapsed_sec": 38.787}
{"epoch": 38, "f_star": 0.2724275588989258, "n_oracle_calls": 4836, "epoch_fa_scores": [-1.51766037940979, -0.6801264882087708, -1.1820207834243774, -1.0681437253952026, -0.9598876237869263, -0.8584679961204529, -0.7984486818313599, -0.3983895182609558, -0.6691582202911377, -0.10796384513378143, -0.7234372496604919, -1.6851892471313477, -0.8335892558097839, -0.25872623920440674, -0.6000909209251404, -0.7907403707504272, -0.6944717764854431, -0.8686502575874329, -0.6015562415122986, -1.2978190183639526, -0.038680776953697205, -0.712669312953949, -0.7152729630470276, -0.9608399271965027, -0.5524842739105225, -0.96995609998703, -0.9181402921676636, -0.9889677166938782, -0.6820123195648193, -1.3794872760772705, -0.7495343685150146, -0.6218984127044678, -0.8656836152076721, -0.8055048584938049, -1.41338312625885, -0.5612451434135437, 0.004899365361779928, -0.28671273589134216, -0.6200289130210876, -0.38647326827049255, 0.1950814574956894, -0.8724467754364014, -1.0454703569412231, 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{"epoch": 39, "f_star": 0.2724275588989258, "n_oracle_calls": 4960, "epoch_fa_scores": [-0.7099800705909729, -0.8589456081390381, -0.8580974340438843, -0.9894487857818604, -0.9143648147583008, -0.5973719358444214, -0.7874981760978699, -0.4329918324947357, -0.853689432144165, -1.2270351648330688, -0.8455244898796082, -1.6667249202728271, -1.2373754978179932, -0.8131278157234192, -1.5812135934829712, -0.7377885580062866, -1.394461989402771, -0.3289277255535126, -1.0258848667144775, -0.7386326193809509, -0.34971901774406433, -1.3366689682006836, -0.8632405996322632, -0.8004598617553711, -0.7035072445869446, -0.7377889752388, -1.599347472190857, -1.151943564414978, -0.7995404005050659, -0.790747344493866, -0.7800713181495667, -0.9537069201469421, -1.072019100189209, -0.9173899292945862, -1.4825645685195923, -0.7210236191749573, -0.5144304037094116, -0.646903395652771, -1.1031639575958252, -1.3135560750961304, -0.29544341564178467, -1.0786426067352295, -0.6693482995033264, 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{"epoch": 44, "f_star": 0.2724275588989258, "n_oracle_calls": 5580, "epoch_fa_scores": [-0.7404137253761292, -1.004056453704834, -0.9723278284072876, -1.2662221193313599, -0.8093967437744141, -0.8188746571540833, -1.2289414405822754, -1.210829734802246, -0.7984772324562073, -1.1206406354904175, -0.9538783431053162, -1.0365476608276367, -0.8728145360946655, -0.939778745174408, -0.46133509278297424, -0.332303524017334, -0.6040944457054138, -0.762385904788971, -0.7186630368232727, -1.0740857124328613, -0.6094232201576233, -0.6576389074325562, -1.0493851900100708, -0.7698232531547546, -0.9878311157226562, -1.1312286853790283, -0.3021279573440552, -0.2880503535270691, -0.8530022501945496, -0.40042349696159363, -1.1019048690795898, -0.5070076584815979, -1.0322864055633545, -0.8938049674034119, -0.7859126329421997, -0.621243953704834, -0.9697169065475464, -0.7392512559890747, -0.7426102757453918, -0.7820658087730408, -0.5004123449325562, -0.8725363612174988, -1.0256339311599731, 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{"epoch": 45, "f_star": 0.2724275588989258, "n_oracle_calls": 5704, "epoch_fa_scores": [-0.9245221018791199, -0.6288641095161438, -0.8742380142211914, -1.3604698181152344, -0.4334815740585327, -0.6397938132286072, -0.7909833192825317, -0.46946394443511963, -1.7082877159118652, -0.786453902721405, -1.1150622367858887, -0.8209059238433838, -0.8526177406311035, -0.5792592763900757, -1.044497013092041, -0.6536034345626831, -1.1702477931976318, -0.8766648769378662, -0.6281431317329407, -1.079138159751892, -1.1340943574905396, -0.7689805030822754, -1.162961483001709, -1.1409475803375244, -0.6141762137413025, -0.7226676940917969, -0.5630878210067749, -0.850159227848053, -0.5561095476150513, -0.7417870759963989, -0.622343122959137, -0.7220737934112549, -0.42596012353897095, -0.8030864000320435, -0.6883115768432617, -0.7842797040939331, -0.8292012214660645, -1.0760252475738525, -1.0045740604400635, -0.6904637217521667, -0.8346953392028809, -0.32468274235725403, -0.40008294582366943, 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"C[C@@H]1CCN(c2nnc(-c3ccc(Cl)cc3)n2-c2cccc(Cl)c2)C1", "Clc1ccc(N2CCC(c3nc(-c4cc5ccccc5s4)no3)CC2)cc1", "C[NH+]1CCC(c2ccc(Cl)cc2)CC1", "CC(C)N1CC[NH+](Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "Clc1ccc(CCSc2nnc(-c3ccc(Cl)cc3)o2)cc1", "CC(C)c1nnc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1"], "t_gen": 35.097, "t_surrogate": 0.0, "t_oracle": 35.097, "t_ddpp": 4.386, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1250, "cumulative_ddpp_steps": 2500, "wall_sec": 2038.418, "elapsed_sec": 39.483}
{"epoch": 50, "f_star": 0.33103662729263306, "n_oracle_calls": 6324, "epoch_fa_scores": [-1.4559462070465088, -1.0792816877365112, -0.8107186555862427, -0.9665908217430115, -0.7510308027267456, -0.7734872102737427, -0.42871084809303284, -0.6497818827629089, -0.9533345103263855, -0.9431530833244324, -0.6989337205886841, -1.1568377017974854, -0.8666244745254517, -0.8690218925476074, -1.1322815418243408, -0.9472752213478088, -0.5606381297111511, -0.8433725833892822, -0.6123993396759033, -1.3892133235931396, -0.5950462818145752, -0.8693139553070068, -1.6366020441055298, -0.8911550045013428, -1.5781296491622925, -0.7321835160255432, -0.8276464939117432, -0.9491466879844666, -1.097634196281433, -0.9286556243896484, -0.8533122539520264, -0.5544669032096863, -0.3392169773578644, -0.5533169507980347, -0.8808572888374329, -0.8286961317062378, -1.2081873416900635, -0.8607998490333557, -1.3880075216293335, -0.8698986172676086, -0.645698070526123, -0.6695610880851746, -1.144168496131897, 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"t_gen": 35.069, "t_surrogate": 0.0, "t_oracle": 35.069, "t_ddpp": 4.403, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1275, "cumulative_ddpp_steps": 2550, "wall_sec": 2077.891, "elapsed_sec": 39.472}
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"O=C(NCC1CCCCC1)C(=O)N1CCSc2ccccc21"], "t_gen": 35.329, "t_surrogate": 0.0, "t_oracle": 35.329, "t_ddpp": 4.768, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1400, "cumulative_ddpp_steps": 2800, "wall_sec": 2278.402, "elapsed_sec": 40.098}
{"epoch": 56, "f_star": 0.33103662729263306, "n_oracle_calls": 7068, "epoch_fa_scores": [-0.6440231800079346, -0.34506604075431824, -0.7942065000534058, -0.8782142400741577, -0.6891199946403503, -0.9757868647575378, -0.7215582132339478, -0.707135796546936, -0.7342283129692078, -1.338556170463562, 0.0915154367685318, -0.5188132524490356, -0.6811522245407104, -0.6075428128242493, -0.5275754928588867, -0.8454475998878479, -0.8184038400650024, -0.4377412796020508, -0.9372824430465698, -0.6336303949356079, -0.7986845374107361, -0.5250018835067749, -1.0230908393859863, -0.8668990135192871, -0.8069777488708496, -1.15562105178833, -0.5325260162353516, -0.29251423478126526, -1.1084431409835815, -0.37357547879219055, -1.1063514947891235, -0.2504386305809021, -0.7992173433303833, -0.8651500940322876, -0.7278584837913513, -0.8845933079719543, -0.48847630620002747, -0.8827551603317261, -0.6115601658821106, -0.4808274805545807, -0.8321349620819092, -0.6856117844581604, -0.630438506603241, 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{"epoch": 57, "f_star": 0.33103662729263306, "n_oracle_calls": 7192, "epoch_fa_scores": [-0.5509768128395081, -0.3283829689025879, -0.4510631561279297, -1.6747583150863647, -1.3326510190963745, -1.3831524848937988, -0.7628148794174194, -0.4328719675540924, -0.7030926942825317, -1.115286111831665, -0.711358904838562, -1.0192224979400635, -0.31976309418678284, -0.9378225207328796, -0.942368745803833, -0.8397656083106995, -0.5305894017219543, -1.4117226600646973, -0.5586215853691101, -0.6026082634925842, -0.3786253035068512, -0.4884611666202545, -0.5551069378852844, -1.5984020233154297, -1.8312228918075562, -0.5614122152328491, -0.9711332321166992, -0.9996744394302368, -0.6452600955963135, -0.8719731569290161, -0.6658673882484436, -0.6151084303855896, -0.8099188804626465, -0.6769280433654785, -1.1528643369674683, -0.2982522249221802, -0.32669496536254883, -0.87729412317276, -0.43802738189697266, -0.756284236907959, -0.8051184415817261, -0.6201922297477722, -0.5576194524765015, 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"n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1475, "cumulative_ddpp_steps": 2950, "wall_sec": 2397.562, "elapsed_sec": 39.631}
{"epoch": 59, "f_star": 0.33103662729263306, "n_oracle_calls": 7440, "epoch_fa_scores": [-0.5595797896385193, -0.9533601999282837, -1.720792531967163, -0.6975274682044983, -0.7050504088401794, -0.6594215035438538, -1.2356969118118286, -0.9481362700462341, -0.8384461998939514, -0.8964553475379944, -0.8498613834381104, -0.8745542168617249, -0.47592219710350037, -1.0381842851638794, -0.955350399017334, -0.5633825659751892, -0.703969419002533, -1.3698750734329224, -1.2576472759246826, -1.3357983827590942, -1.0482707023620605, -1.0148425102233887, -1.120784878730774, -1.6814130544662476, -0.7547284364700317, -0.4961440861225128, -0.7584535479545593, -1.2288635969161987, -0.6699538230895996, -1.0574523210525513, -1.078714370727539, -0.9894959926605225, -0.659854531288147, -0.7176316380500793, -0.6703139543533325, -0.9883344769477844, -0.8116292953491211, -0.7451645731925964, -0.6763161420822144, -0.6758521795272827, -0.7365321516990662, -0.7484489679336548, -1.211483359336853, 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"CSC1CCN(C(=O)c2ccc(-c3ccc(Cl)cc3)nn2)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "O=C(c1cccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "CS(=O)(=O)c1csc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(c1cc(Cl)cnc1Cl)N1CCN(Cc2ccccc2)CC1", "Cc1nc2ncc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "Clc1ccc(OCc2noc(-c3ccc(Cl)cc3Cl)n2)cc1", "Fc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)s2)cc1", "CC(C)c1nc(C2CCN(C(=O)c3ncccc3F)CC2)no1", "O=C(c1cccs1)N1CCNCC1", "Clc1ccc(CNc2nc(-c3nn[n-]n3)ccc2Cl)c(Cl)c1", "Clc1ccc(CNc2ncc(Cl)cc2-c2nn[n-]n2)c(Cl)c1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nnc(SCc3cc(Cl)ccc3Cl)o2)cc1", "Cc1ccc(C(=O)NC2(c3ccc(Cl)cc3)CCC2)nn1", "O=C(Nc1ccc(N2CCOCC2)nc1)c1cc(Cl)ccc1F", "Clc1ccc(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(NC1CCNCC1)C1CCCC1", "CCc1ncc(-c2ccccc2)c(N[C@H]2CCn3nnnc3C2)n1", "O=C(Cc1noc(-c2ccc(Cl)cc2)n1)Nc1ncccc1Cl", "COc1cccnc1C(=O)N1CCN(c2ccc(Cl)cn2)CC1", "O=C(Nc1ncccc1-c1ccc(Cl)cc1)c1ncccc1Br"], "t_gen": 34.896, "t_surrogate": 0.0, "t_oracle": 34.896, "t_ddpp": 4.278, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1550, "cumulative_ddpp_steps": 3100, "wall_sec": 2518.239, "elapsed_sec": 39.174}
{"epoch": 62, "f_star": 0.33103662729263306, "n_oracle_calls": 7812, "epoch_fa_scores": [-0.738394558429718, -0.6808248162269592, -0.8928290605545044, -0.7338260412216187, -1.8737373352050781, -0.6890313029289246, -0.9805535674095154, -1.4025717973709106, -1.8436743021011353, -0.5592475533485413, -0.5561872720718384, -1.2234077453613281, -1.6703943014144897, -0.8916809558868408, -0.9467331171035767, -0.5053871273994446, -0.5367242097854614, -0.7120680212974548, -0.8270263075828552, -0.677033543586731, -1.5002083778381348, -0.8509736061096191, -0.8747552037239075, -0.9285313487052917, -1.1373752355575562, -1.8714888095855713, -0.8749823570251465, -0.8433615565299988, -0.7575271129608154, -1.073084831237793, -0.7102132439613342, -0.7809402346611023, -0.6371724009513855, -0.8349716067314148, -0.4446156919002533, -0.7039344310760498, -0.8448618650436401, -0.7562391757965088, -1.6468318700790405, -1.4990391731262207, -1.044274091720581, -0.8290741443634033, -0.7489942312240601, 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-0.8415187001228333, -0.7242178320884705, -0.8326826095581055, -0.438154011964798, -0.809015691280365, -0.6992747783660889, -1.226501703262329, -0.8911864161491394, -1.0973259210586548, -0.6607884168624878, -0.6099958419799805, -0.9085609912872314, -1.2586922645568848, -1.2826030254364014, -0.6584255695343018, -1.1323559284210205, -1.0686581134796143, -0.7738531231880188, -0.9743041396141052, -1.6703486442565918, -0.6114444732666016, -1.1426074504852295, -1.872607707977295, -0.86974036693573, -0.9832602143287659, -0.8539624810218811, -1.1004376411437988, -1.4080016613006592, -0.7531989812850952, -0.44533056020736694, -1.2257596254348755, -0.9279685020446777, -0.8677636384963989], "epoch_fa_smiles": ["CCCCc1nnc(C(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Cc1csc(C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)n1", "Cc1nc(NCc2ccccc2)nc(-c2ccc(Br)cc2)n1", "Cc1nnc(NC(=O)[C@@H]2CCC[C@@H]2c2ccc(F)cc2)s1", "SCc1cccc(Cl)c1", "O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)c(Cl)c1", "c1ccc(Cc2noc(-c3ccc(N4CCSCC4)nc3)n2)cc1", 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"O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1"], "t_gen": 35.042, "t_surrogate": 0.0, "t_oracle": 35.042, "t_ddpp": 4.102, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1575, "cumulative_ddpp_steps": 3150, "wall_sec": 2557.385, "elapsed_sec": 39.145}
{"epoch": 63, "f_star": 0.33103662729263306, "n_oracle_calls": 7936, "epoch_fa_scores": [-0.7440959215164185, -0.7485132813453674, -0.8921332359313965, -0.7152930498123169, -1.083159327507019, -0.29273325204849243, -0.7773145437240601, -0.8543804883956909, -0.9550222754478455, -1.8427324295043945, -0.8885509371757507, -0.5481442809104919, -0.5609253644943237, -0.22334757447242737, -0.7680910229682922, 0.1065097376704216, -0.6929180026054382, -0.6828083992004395, -1.4008592367172241, -0.6637800931930542, -0.8053826093673706, -1.268600583076477, -1.0467686653137207, -0.908989429473877, -0.724956214427948, -1.0622648000717163, -2.216959238052368, -1.6991521120071411, -0.6313247084617615, -0.7595339417457581, -0.9678151607513428, -0.7520982027053833, -0.4736335873603821, -0.7786799073219299, -0.6602218747138977, -0.7259365320205688, -1.7530486583709717, -0.8521376848220825, -0.978998064994812, -0.12430986016988754, -0.7293938994407654, -0.3917507827281952, -0.9573954343795776, 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{"epoch": 66, "f_star": 0.33103662729263306, "n_oracle_calls": 8308, "epoch_fa_scores": [-1.2059026956558228, -1.0077370405197144, -0.5110294222831726, -0.6081679463386536, -1.0063459873199463, -1.118040680885315, -0.8101428747177124, -0.7889299392700195, -0.7860366106033325, -1.1314313411712646, -0.8401162624359131, -0.7566670775413513, -0.6038191318511963, -1.1914750337600708, -1.548269271850586, -0.23043052852153778, -0.9305428266525269, -0.8155198097229004, -1.059288501739502, -0.5522040128707886, -1.8395886421203613, -1.3500359058380127, -0.6443437933921814, -0.9458127617835999, -0.7629889845848083, -0.9235085248947144, -1.073738932609558, -0.8400713801383972, -0.7947943806648254, -1.1261144876480103, -1.6402114629745483, -1.1754108667373657, -0.8688461184501648, -1.1723582744598389, -0.5147113800048828, -0.7245587706565857, -0.8229708671569824, -0.955621600151062, -1.936958909034729, -1.29695463180542, -1.0679682493209839, -0.980813205242157, -0.8283228874206543, 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"O=C(Nc1nc2ncccc2s1)c1cccc(-c2nn[n-]n2)c1"], "t_gen": 34.82, "t_surrogate": 0.0, "t_oracle": 34.82, "t_ddpp": 4.087, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1675, "cumulative_ddpp_steps": 3350, "wall_sec": 2730.429, "elapsed_sec": 38.906}
{"epoch": 67, "f_star": 0.33103662729263306, "n_oracle_calls": 8432, "epoch_fa_scores": [-0.9746260643005371, -0.6481485962867737, -0.9144063591957092, -0.4879244863986969, -1.4444960355758667, -0.9177824854850769, -0.9949191808700562, -1.3607759475708008, -0.8533531427383423, -0.6890360116958618, -1.6468310356140137, -0.6630881428718567, -0.8600202202796936, -1.1106669902801514, -0.9191199541091919, -0.8914329409599304, -0.833453357219696, -1.5983880758285522, -0.7819807529449463, -0.8783983588218689, -0.7707700729370117, -1.1183254718780518, -0.8933936953544617, -0.46111682057380676, -0.4170461595058441, -0.8464059233665466, -1.2500892877578735, -0.5332880020141602, -0.957409679889679, -1.2399609088897705, -1.204443097114563, -0.549692690372467, -0.679839015007019, -0.8735409379005432, -0.8044913411140442, -0.7040531039237976, -0.0028081706259399652, -0.213568776845932, -0.5990669131278992, -0.8761510252952576, -0.532480776309967, -1.0292775630950928, -0.7782989740371704, 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"CC(C)[C@@H]1CC2(CC[NH+](C)CC2)C[NH+]1Cc1cc(Cl)cc(Cl)c1", "Cc1nc(S)sc1C", "C[C@@H](C(=O)Nc1ncccn1)[NH+]1CCN(c2ccncc2)CC1"], "t_gen": 34.705, "t_surrogate": 0.0, "t_oracle": 34.705, "t_ddpp": 4.486, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1700, "cumulative_ddpp_steps": 3400, "wall_sec": 2769.62, "elapsed_sec": 39.191}
{"epoch": 68, "f_star": 0.33103662729263306, "n_oracle_calls": 8556, "epoch_fa_scores": [-0.8952423334121704, -0.9311596155166626, -0.9493772983551025, -0.3760794997215271, -0.2763903737068176, -0.7950688004493713, -0.6206620931625366, -0.5147227048873901, -0.6256551146507263, -0.7674621939659119, -0.9048983454704285, -1.0923439264297485, -0.9785030484199524, -0.629412055015564, 0.2199772298336029, -0.47242963314056396, -0.8674299716949463, -0.8057858347892761, -1.162505030632019, -1.1565945148468018, -0.38844993710517883, -0.9066043496131897, -0.5294703245162964, -0.1508612036705017, -0.8008915185928345, -0.823502242565155, -0.4698295295238495, -1.022465705871582, -0.6668216586112976, -0.9196144342422485, -0.5703874230384827, -0.9233454465866089, -0.9123198986053467, -0.9795384407043457, -0.3649257719516754, -0.7105010151863098, -0.7598140239715576, 0.020449742674827576, -0.6591684818267822, -0.2676812708377838, -0.9721500873565674, -1.0031183958053589, -0.835134744644165, 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"O=C(Cc1nc2ccccc2s1)NCc1ccc(Cl)cc1", "C[C@@H]1C[NH+](CCNC(=O)Cc2ccc(Cl)cc2Cl)CCO1", "O=C(c1ncccn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2cccnn2)CC1", "O=C(c1ccccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(N[C@H]1CCCN(c2ncccn2)C1)c1ccc(Cl)cc1Cl", "Cc1ccc(CNC(=O)c2cn3ccc(Cl)cc3[nH+]2)cc1", "O=C(N[C@@H]1CC[S+]([O-])N(c2ccccn2)C1)c1ccccn1", "Cc1cccnc1NC(=O)[C@H]1CCCN(c2ccc(Cl)cn2)C1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cn2)CC1", "O=C(c1ncccn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccc2)CC1", "O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(c1ncccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2cccnc2)CC1", "Cc1ccc2nc(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)sc2c1", "O=C(c1cccnc1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1ccn2c(C(=O)N3CCN(c4ccc(Cl)cc4Cl)CC3)nnc2c1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "O=C(NCc1ccc(Cl)cc1)c1nc2ccc(F)cc2s1", "Cn1nnnc1C1CCN(C(=O)Nc2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCC[C@@H](C(F)(F)F)C1", "O=C1C(N2CCN(C(=O)c3ccccc3)CC2)=Nc2cc(Cl)ccc21", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2cccnn2)CC1", "O=C(c1ccccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Cc1cc(F)ccc1NC(=O)[C@H]1CCCN(c2ncccn2)C1", "O=C(c1ccccn1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Cn1nnnc1C(=O)N1CCCC[C@H]1Cc1ccc(Cl)cc1Cl", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ncccn2)CC1", "O=C(C1CCOCC1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3ccc(Cl)cc3s2)CC1", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(c2ccncn2)C1", "CCn1nnnc1C(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCC[C@H](Cc2cccnc2)C1", "Cn1nnnc1[C@@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2cccnc2)CC1", "O=C(c1ccncn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "COc1ccccc1C[NH2+]Cc1ccc(Cl)cc1Cl", "O=C(NCc1nc2ccc(I)cc2s1)c1ccc(Cl)cc1", "O=C(c1ncccn1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1", "Clc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)nn1", "C[NH+](C)[C@@H]1CCSC1", "Clc1cncnc1-c1ccc2[nH]c(SCc3ccccc3)nc2c1", "O=C(N[C@H]1CCC[C@@H]1c1ccccc1)c1nc2ccccc2s1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccncc2)CC1", "O=C(c1ccc2c(c1)OCCO2)N1CCN(c2ccc(Cl)cc2Cl)CC1", "O=C(NC1CC([NH+]2CCOCC2)C1)c1ccc(Cl)c(Cl)c1", "O=C(c1ccc(Cl)cc1F)N1CCC(Oc2ncccn2)CC1", "[NH3+][C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)c1ccccc1", "Nc1nc(-c2ccccc2)nc2c1C[NH+](Cc1nc3ccccc3s1)CC2", "C[C@@H]1CN(Cc2ccccc2)CC[NH+]1Cc1ccc(Cl)cc1", "O=C(Nc1ccc(Cl)cc1F)C1CCN(c2ccccc2)CC1", "O=C(c1ccncc1Cl)N1CC[NH+](Cc2ccc(F)cc2)CC1", "O=C(c1ccc(F)cn1)N1CC[NH+](Cc2ccccc2Cl)CC1", "Cc1ccc(C(=O)N[C@H]2CCCN(c3ccccc3Cl)C2)nn1", "Cc1nc(C)c(C(=O)N2CCN(Cc3ccccc3Cl)CC2)s1", "O=C(c1ccncc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(Cc1ccccc1Cl)N1CCN(c2nc3ccc(Cl)cc3s2)CC1", "O=C(NCc1ccncc1)Nc1ncc(Br)cn1", "Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3Cl)CC2)nc1", "Cc1nnc2ccc(C(=O)N3CCN(c4ccc(Cl)cc4Cl)CC3)nn12", "O=C(C1CCOCC1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1", "O=C(NC1CCN(c2ncccn2)CC1)c1ccc(Cl)cc1Cl", "Cc1noc(C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)n1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(Cc2cccnc2)CC1"], "t_gen": 34.573, "t_surrogate": 0.0, "t_oracle": 34.573, "t_ddpp": 4.286, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1825, "cumulative_ddpp_steps": 3650, "wall_sec": 2967.112, "elapsed_sec": 38.86}
{"epoch": 73, "f_star": 0.33103662729263306, "n_oracle_calls": 9176, "epoch_fa_scores": [-0.44351983070373535, -0.3395618796348572, -1.3240858316421509, -0.8903542757034302, -0.8444722294807434, -0.5187299847602844, -1.2420955896377563, -0.9897670149803162, -1.553259015083313, -1.497788667678833, -1.19575834274292, -0.8215762376785278, -0.7623222470283508, -0.7635396718978882, -0.6698525547981262, -0.7820761799812317, -1.4279028177261353, -0.37843653559684753, -0.6445494890213013, -0.8143435120582581, -0.8058167695999146, -1.0555552244186401, -0.4602383077144623, -0.9953529238700867, -0.8154773712158203, -0.4588983952999115, -0.7989181876182556, -0.9766465425491333, -0.6037979125976562, -1.1866340637207031, -1.1196644306182861, -0.6136237382888794, -0.969845175743103, -0.8247565031051636, -0.10457681864500046, -0.6385484933853149, -0.6304497718811035, -0.9660019278526306, -1.1703187227249146, -0.6482784152030945, -0.6028959155082703, -0.8371167778968811, -1.2224198579788208, -0.8235689401626587, -0.36331790685653687, -0.3102990686893463, -0.38558197021484375, -1.0727094411849976, -0.47505703568458557, -0.6013311147689819, -0.2766875922679901, -0.8482088446617126, -0.8057410717010498, -1.2342203855514526, -1.090459942817688, -1.0341649055480957, -0.506385862827301, -0.9098151326179504, -0.7045302987098694, -0.661527693271637, -0.9437655210494995, -0.8381814360618591, -0.5250406265258789, -0.7762548923492432, -1.0601593255996704, -0.2346079796552658, -0.41202065348625183, -0.38544338941574097, -0.7217066287994385, -0.21570193767547607, -0.3567446172237396, -0.6717225313186646, -0.6019479632377625, -0.600963294506073, -0.7804743647575378, -0.7525402307510376, -0.6023553013801575, -0.651083767414093, -0.8369740843772888, -0.9892746210098267, -0.4811455309391022, -0.3717232346534729, -0.3654346168041229, -0.4191565215587616, -0.6086448431015015, -0.786338746547699, -0.62650465965271, -0.41858384013175964, -0.8705137372016907, -0.9796738624572754, -0.3203936219215393, -0.5528464913368225, -0.8724423050880432, -0.9132319688796997, -0.7875250577926636, -1.7324830293655396, -1.0549182891845703, -0.8955326676368713, -0.7261295914649963, -0.6228072643280029, -0.8743128776550293, -1.16221022605896, -0.9215371012687683, -0.924268364906311, -0.18443810939788818, -1.0016216039657593, -0.5356320738792419, -0.8433587551116943, -0.8399513363838196, -0.5452139377593994, -0.7487053871154785, -0.5496817827224731, -0.6078978776931763, -0.8478768467903137, -1.2671619653701782, -0.7307161092758179, -1.186496615409851, -0.9272207617759705, -0.24416179955005646, -0.6787569522857666, -0.6894840598106384, -0.7638451457023621, -0.7260239124298096, -0.78907710313797], "epoch_fa_smiles": ["Clc1ccc(C[NH+]2CCc3nc(-c4ccc(Cl)cc4)nn3CC2)cc1", "Cc1nc(-c2ccc(Cl)cc2)nnc1SCC(O)=Nc1ccc(Cl)cc1", "CCc1nc(NC(=O)I)n(Cc2ccccc2)n1", "COc1cccc(-c2noc(Cc3ccc(I)c(F)c3)n2)c1", "c1ccc(-c2nnc(C[NH+]3CCN(c4ncccn4)CC3)s2)cc1", "Clc1ccc(-n2ncnc2NCc2ccc(Cl)cc2Cl)cc1", "Cc1ccc(C(=O)NC[C@H](O)Cc2ccc(Cl)cc2)cn1", "Cn1ccc(C(=O)N[C@@H]2CCN(c3ccc(Cl)cc3)C2)n1", "COc1ccccc1OCCNc1ccc(Cl)nc1", "CCc1nn(C)cc1C(=O)NCc1ccccc1", "O=C(CC1CCCC1)Nc1cn(-c2ccc(Cl)cc2)nn1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1csc(C(=O)Nc2nnn(-c3ccc(Cl)cc3)n2)n1", "O=C(c1ncccc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "C[C@@H](C(=O)Nc1ccc(-c2nn[n-]n2)nc1)c1ccccc1Cl", "c1ccc(N2CCC[C@H](Nc3ncccc3-c3nn[n-]n3)C2)nc1", "O=C(Nc1ccccc1F)c1ccc(Cl)cc1", "O=C(c1cc(F)c(F)c(F)c1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1nc2c(s1)CCCC2)c1ccc(-c2ncn[nH]2)cc1", "O=C([O-])c1nnc([C@H]2CCN(Cc3ccc(Cl)cc3)C2)s1", "COc1cc(Cl)ccc1-c1nnc(S)n1Cc1ccccc1", "COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1F", "Cc1cc2nc(Cc3ccc(N4CC[NH+](C)CC4)cc3)sc2cc1C", "COc1ccc(-c2noc(C[NH+]3CCc4ncccc4C3)n2)cc1", "c1cc(Nc2ccc(-c3nn[n-]n3)nc2)nc(N2CCOCC2)c1", "Clc1ccc(-n2nnnc2SCc2ccc(Cl)cc2Cl)cc1", "COc1cccc(N2CCN(C(=O)c3ccc(Cl)nn3)CC2)c1", "CCc1nnc(SCc2ccccc2)n1N=C(O)c1cccs1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", 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"Cc1nc(S(=O)(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)cs1", "c1ccc(Cc2nnc(N3CC[NH+](C4CCCCC4)CC3)s2)cc1", "Cc1ccc(C(=O)Nc2nc(-c3nc(C)cs3)cs2)cn1", "Clc1ccc(Cc2nnc(Sc3ccc(Cl)cc3Cl)s2)cc1", "O=C(NCC1CC1)c1nc(C2CCCCC2)ns1", "O=C(Nc1nc2ccccc2s1)N1CCC(c2nn[n-]n2)CC1", "Clc1ccc(C[NH+]2CCC(c3nnn(C4CC4)n3)CC2)cc1", "Cn1c(N2CCC([NH2+]CC3CCCCC3)CC2)nc2ccccc21", "Clc1cccc(Cl)c1", "Cn1ncnc1C[NH+]1CCC(O)(Cc2ccc(Cl)cc2)CC1", "CSc1c(Cl)cc(Cl)cc1Cl", "Cn1cnc(C(=O)N2CC[C@@H](Cc3ccc(Cl)cc3)C2)n1", "OC(CN1CCC(Cc2nccs2)CC1)c1ccc(Cl)cc1", "Cc1ccc(C(=O)N2CC[C@@H](Cc3nc(C)no3)C2)cc1", "Cc1ccc2c(NC(=O)Cc3ccc(Cl)nc3)nsc2n1", "Cc1csc(C2CCN(C(=O)CSc3nn[n-]n3)CC2)n1", "Cc1ccc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)nn1", "O=C(NCc1nnc2ccccc2n1)c1nc2ccccc2s1", "c1cnc(CSCc2nc(-c3nn[n-]n3)cs2)nc1", "Cc1nc(CNC(=O)CCCc2ccc(Cl)cc2)c(C)s1", "Clc1cc(Cl)cc(-c2noc(COc3ccccc3Cl)n2)c1", "Clc1ccc(C[NH+]2CCC(Nc3ncc(Cl)cn3)CC2)cc1", "Cc1csc(NC(=O)Cc2nnc(-c3ccccn3)s2)n1", "CSc1nsc(Cc2ccccc2)n1", "O=C(c1ccccc1Cl)N1CCCC[C@@H]1Cc1ccc(O)cc1", "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccc(Cl)cc3)C2)nn1", "Clc1ccc(C[NH+]2CCC(Oc3ncc(Cl)cn3)CC2)cc1", "Clc1ccccc1-c1nnc(C[NH+]2CCC(c3nn[n-]n3)CC2)o1", "CC1CCC(NC(=O)c2cccnc2N2CCSC[C@H]2C)CC1", "O=C(NCc1ncc(Cl)cn1)c1cc2ccc(Cl)cc2s1", "Nc1nc2ccccc2nc1CC(=O)NCc1ncccc1Cl", "O=C(Cc1nn[n-]n1)Nc1nnc(-c2ccc(Cl)cc2)s1", "c1cc(-c2noc(C3CCSCC3)n2)ccc1C[NH+]1CCSCC1", "SCc1ccc(Cl)cc1", "c1ccc(C[NH+]2CCN(c3nnc(-c4cnccn4)s3)CC2)cc1", "c1ccc(-c2nnc(N3CC[NH+](Cc4ncccn4)CC3)s2)cc1", "Cc1ncc(Nc2ccc(-c3noc(C4CC4)n3)cc2)nn1", "Fc1cncnc1-c1noc(-c2ccc(CC3CCCC3)cc2)n1", "Cc1nnc(N2CC[NH+](CC3(c4ccccc4)CC3)CC2)s1", "Clc1ccc(C2(c3nnc(CN4CCSCC4)o3)CC2)cc1", "O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCC[C@]2(CCSC2)C1", "C[C@@H]1CCCN(C(=O)CNc2cccnc2N2CCCCC2)C1", "Cc1cc(-c2ccc(Cl)cc2Cl)nc(CSc2nn[n-]n2)n1", "c1cncc(-c2noc(C[NH+]3CCN(c4ccncn4)CC3)n2)c1", "C[NH+]1CCC(CNC(=O)CCCc2ccc(Cl)cc2)CC1", "CS(=O)(=O)c1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)nc1", "Cc1ccc(C(=O)Nc2ccccc2N2CCOCC2)c(I)c1", "Cc1cnc(NCc2cccnc2-c2ccc(Cl)cc2)nn1", "O=C(Cc1ccc(Cl)cc1)Nc1nnc([C@@H]2CCCO2)s1", "O=C(Cc1cnc(Cl)nc1)NC1(c2ccncc2)CCC1", "Clc1ccc(Cc2nc(Cl)cc(N3CCc4cc(Cl)ccc43)n2)cc1", "C[NH+]1CCC[C@]2(CCC[NH+](Cc3nc(-c4ccc(Cl)cc4)cs3)C2)C1", "c1ccc(C2CCN(Cc3noc(-c4ccnnc4)n3)CC2)cc1", "O=C(CCc1nn[n-]n1)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nc2sc(CNc3ccc(-c4nn[n-]n4)cc3)nc2s1", "c1ccc(N2CC[NH+](Cc3nc(-c4cccnc4)no3)CC2)nc1", "CS(=O)(=O)c1cnc(CN2CCN(c3ccccc3Cl)CC2)s1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)nc1", "COc1cnc(Nc2nnc(-c3ccc(F)cc3)s2)nc1Cl", "Cc1nccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Nc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "O=C(Cc1cncnc1)N[C@@H]1CCCC[C@H]1c1ccc(Cl)cc1", "O=C(NCc1cc(Cl)ccc1Cl)c1ccc2c(c1)OCO2", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "COc1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl", "CSc1c(Cl)cc(Cl)cc1Cl", "Fc1ccc(C[NH+]2CCC(c3nnnn3C3CC3)CC2)nc1", "Cc1nn(C)cc1C[NH2+]C1CC[NH+]([C@@H]2CCO[C@@H](C)C2)CC1", "c1cnc(N2CC[NH+](Cc3nc(C4CCCCC4)no3)CC2)nc1", "Clc1cccnc1CN1CC[C@H](c2nnc(-c3ccccc3)o2)C1", "O=C(Nc1nnc(C2CCCC2)s1)c1ccc2ccccc2n1", "c1ccc(-c2noc(-c3ccnnc3)n2)c(Nc2ccncn2)c1", "Cc1nnc(NC(=O)c2cccc(-c3nnc(C)s3)c2)s1", "Clc1ccc(NC2CCN(c3nnc(C4CC4)s3)CC2)cc1", "Fc1cnc(N2CCN(c3nnc(CC4CC4)s3)CC2)nc1", "FC(F)(F)c1ccc(C[NH+]2CCO[C@H](c3nn[n-]n3)C2)cc1", "Clc1ccc(Cn2nnc(N3CC[NH+](C4CC4)CC3)n2)cc1", "Nn1c(SCC2CCCCC2)nnc1-c1cc(Cl)ccc1Cl", "Clc1cc(Cl)c(-c2noc(CSc3ccccc3)n2)cc1Cl", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Clc1ccc([C@@H]2C[C@H]2C[NH+]2CCC[C@H](c3nn[n-]n3)C2)cc1", "O=C(c1ccncc1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Cc1oc(-c2ccc(Cl)cc2)nc1CNc1ccc(Cl)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cn1c(C[NH+]2CCC(Cc3ccccc3)CC2)nc2ncccc21", "FC(F)(F)CN1CCN(c2nnc(CC3CCCC3)s2)CC1", "c1cnc(N2CCC(Cc3nccnc3-c3nc[n-]n3)CC2)nc1", "C[NH+]1CCN(c2ncccc2CNc2ncc(Br)cn2)CC1", "Cc1[nH]ncc1C(=O)NCc1nc2c(Cl)cc(Cl)cc2s1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1cc2nccnc2s1", "O=C(c1ncccc1Cl)N1CCN(Cc2cccc(Cl)c2)CC1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)[C@H]1CCCN(c2ncncn2)C1", "Cc1cccc(NC(=O)c2nn[n-]n2)c1", "O=C(Nc1ccccc1-c1nn[n-]n1)c1ccc2nnsc2c1"], "t_gen": 35.303, "t_surrogate": 0.0, "t_oracle": 35.303, "t_ddpp": 4.416, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1975, "cumulative_ddpp_steps": 3950, "wall_sec": 3202.993, "elapsed_sec": 39.718}
{"epoch": 79, "f_star": 0.33103662729263306, "n_oracle_calls": 9920, "epoch_fa_scores": [-1.841336965560913, -0.18587173521518707, -0.70831698179245, -0.641290545463562, -1.0203431844711304, -1.9046849012374878, -1.9744935035705566, -0.6522313952445984, -0.9594504833221436, -0.7337896227836609, -0.9491272568702698, -2.018261671066284, -0.643883228302002, -0.9510451555252075, -0.9159018397331238, -0.9431456327438354, -0.8826348185539246, -1.863152265548706, -1.4399456977844238, -0.9209591746330261, -0.22016127407550812, -0.8065819144248962, -0.6186133027076721, 0.1678515523672104, -1.0040180683135986, -0.9450770020484924, -0.6865565180778503, -1.8548446893692017, -0.7244831919670105, -0.7472330927848816, -0.63981032371521, -0.5647158026695251, -1.162600040435791, -2.5206708908081055, -0.6660348773002625, -0.5622962117195129, -0.9344824552536011, -0.8044920563697815, -0.37883156538009644, -0.0981391966342926, -0.18747733533382416, -0.9083201289176941, -0.9868912696838379, -0.8908124566078186, -0.7693083882331848, -0.7479888796806335, -0.5608021020889282, -1.568323016166687, -0.5563076734542847, -0.4959016442298889, -1.5224366188049316, -1.6587929725646973, -0.8978083729743958, -0.8072054386138916, -0.5243239402770996, -0.7123236060142517, -0.5557498931884766, 0.02309189923107624, -0.8623348474502563, -0.9695158004760742, -1.1795504093170166, -1.1000674962997437, -0.70701003074646, -0.6420658230781555, -1.1216845512390137, -1.0232999324798584, -0.7256613969802856, -0.7465935349464417, -1.039939045906067, -0.8885921835899353, -0.8492645025253296, -2.0128700733184814, -0.682716429233551, -0.8864247798919678, -0.9736764430999756, -0.07115715742111206, -1.0285810232162476, -1.1321287155151367, 0.11024757474660873, -0.9752445220947266, -0.13694114983081818, -0.6819784045219421, -0.9614700078964233, -0.5223981738090515, -0.30631816387176514, -0.7250170707702637, -1.7076243162155151, -0.9136605262756348, -0.3623773753643036, -0.18748055398464203, -0.400383323431015, -0.8114874362945557, -0.21035577356815338, -0.7226178646087646, -1.1397886276245117, -0.7600141167640686, -0.6467377543449402, -0.6836189031600952, -0.03134787827730179, -0.9885560870170593, -1.2825018167495728, -0.7619264721870422, -1.9350439310073853, -0.983616828918457, -0.3645980656147003, -1.0187644958496094, -0.6486985087394714, -1.4474109411239624, -1.1111186742782593, -1.2200608253479004, -0.8202106356620789, -0.8337041139602661, -0.8758909702301025, -0.5480912923812866, -0.6613404154777527, -0.8004838228225708, -0.6933573484420776, -0.7619394063949585, -2.036717653274536, -1.219507098197937, -0.8787717223167419, -1.3972355127334595, -2.5206708908081055, -0.3318707346916199], "epoch_fa_smiles": ["c1ccc(C[NH+]2CCNCC2)nc1", "O=C(c1ncc2ccccc2n1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(Nc1ncccc1Br)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1nc2ncccc2s1)N1CCC[C@H](c2nccs2)C1", "O=C(c1ncccn1)N1CCC[NH+](Cc2ccc(Cl)cc2)CC1", "C[C@H](CC(N)=O)c1ccccc1", "Cc1ccc(C=O)nc1", "O=C(NC1CCN(c2ncncc2Cl)CC1)c1ccc(Cl)cc1", "CC(=O)c1ccc(C(=O)Nc2ncc3ccccc3n2)cc1", "Cc1ccc(C(=O)N[C@@H]2CCCN(c3ccccc3Cl)C2)nn1", "O=C(c1ccc(Cl)cn1)N1CCN(CCN2CCCCC2)CC1", "Cc1ccc(C=O)cn1", "COc1cccc(Cl)c1NC(=O)c1ccc2cc(C)ccc2n1", "COc1ccc(N2CCN(C(=O)[C@H]3CCS[C@@H](C)C3)CC2)cc1", "O=C(NCC1CCCCCCC1)N1CCc2cc(Cl)ccc2C1", "O=C(NCC(=O)N1CCSc2ccccc21)c1cccnn1", "O=CN1CCc2nc(-c3ccc(Cl)cc3)ncc2C1", "O=C1NCc2csc1n2", "C[NH+]1CCC2(CCN(C(=O)NC[C@@H]3CCCSC3)C2)CC1", "C[NH+]1CCCC[C@H]1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1csc(C[NH+]2CCN(c3nc4ccccc4c(C)c3C)CC2)n1", "Clc1ccc(CN2CC[NH+](Cc3nc4ccccc4s3)CC2)cc1", "O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)cc2)CC1", "CN1C(=O)c2nnnn2[C@@H](c2cccc(C(F)(F)F)c2)Nc2ccccc21", "FC(F)(F)c1ccc(CN2CCC[C@@H](n3cncn3)C2)cc1", "FC(F)(F)c1nnc(-c2ccccc2)n1Cc1ccccn1", "Cc1nnc(C(=O)N[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "Cc1nnc(NC=O)s1", "Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2N)cc1", "Clc1ccc(N2CC[C@@H](COc3ccc(Br)cc3)C2)c(Cl)c1", "Cc1nnc(NC(=O)C(=O)Nc2ccc(Cl)cc2Cl)s1", "CC(C)(C)C(=O)N1CCN(C(=O)Cc2c(Cl)cccc2Cl)CC1", "O=C(c1ccccc1)N1CCN(S(=O)(=O)c2ccc(F)nc2)CC1", "C", "c1nc(-c2nc(CC3CCSCC3)no2)cc(N2CCSCC2)n1", "CC(C)(C)c1nnc(COc2cc(Cl)c(Cl)cc2Cl)o1", "c1ccc(-c2csc(C[NH+]3CCN(c4ncccn4)CC3)n2)cc1", "Clc1cnc(N2CCC([NH2+]Cc3ccc(Br)cc3)CC2)nc1", "Cc1nsc(N2CCC(CNc3c(Cl)cccc3Cl)CC2)n1", "Cn1nc(-c2ccc(Cl)cc2)nc1C(=O)N1CCc2cc(F)ccc2C1", "Cc1cc(C)nc(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1", "CC[NH+]1CCN(C(=O)C2CCN(c3ccc(Cl)cc3)CC2)CC1", "Cc1nc(N2CCN(C=O)CC2)nc2ccccc12", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)C1CCCOC1", "C[NH+]1CCC(C)(SCCN2N=CC=CC=C3CC34CC[C@@H]4C2=O)CC1", "O=C(C1CCCC1)N1CCN(c2nsc(-c3cccs3)n2)CC1", "O=C(Nc1nc(Cl)ccc1Cl)c1ccc(C(F)(F)F)cc1", "Nc1ccc(C(F)(F)F)nn1", "Nn1c(CSc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nnc(CNC(=O)c2nccc3cc(Cl)ccc23)s1", "NC(=O)c1ncc(N2CCCCC2)cn1", "C[NH+]1CCN(c2ccc(NC=O)cn2)CC1", "C[C@@H](NC(=O)Cc1cc(Br)ccc1Cl)c1ccc(O)cc1", "O=C(C[NH+]1CCc2sncc2C1)Nc1ccc2c(c1)CC(=O)N2", "Clc1ccc(Cc2noc(Cc3ncccc3Cl)n2)cc1Cl", "Clc1cccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)c1", "O=S(=O)(c1ccc(C(F)(F)F)cc1)c1ncc(-c2nn[n-]n2)s1", "Cc1nc2c(s1)CN(c1nnc(C(F)(F)F)n1-c1ccccc1)CC2", "FC(F)(F)c1ccc(NCc2ccc3ccccc3n2)nc1", "FC(F)(F)c1ccc(OCCc2nc3ccccc3s2)cc1", "OC1=NCCN(CC2CCCO2)CCN1Cc1ccccc1Cl", "Cc1nnc(C[NH+]2CC(NC(=O)CC(C)(C)C)C2)s1", "Clc1cccnc1N1CC[NH+](Cc2nc(-c3cccs3)no2)CC1", "Cc1csc(N2CCC(NCc3ccc(Cl)cc3Cl)CC2)n1", "O=C(Nc1ccccn1)C(=O)N1CCC(c2nccs2)CC1", "O=C(Nc1cncnc1)C(=O)Nc1ccc(Cl)c(Cl)c1", "O=C(c1nc(-c2ccccc2)cs1)N1CC[C@@]2(CCc3ccccc32)C1", "Cc1csc(C(=O)Nc2ncnn2-c2ccc(Cl)cc2)n1", "C[C@@H]1CCN(C(=O)[C@H]2CCC[NH+]2Cc2ccc(Cl)cc2)C1", "CS(=O)(=O)c1cnc(N2CCN(Cc3ccc(Cl)cc3)CC2)s1", "C[C@@H]1CCCC[NH+](Cc2nnc(Cc3ccc(Cl)cc3)s2)C1", "CC1CC[NH+](C)CC1", "O=C(N[C@H]1CCn2cnnc2C1)c1nc(-c2ccccc2)ns1", "Cc1csc(CN2CCN(C(=O)c3nc(C)cs3)CC2)n1", "C[NH+]1CCc2cnc3cc(F)ccc3c2C1", "Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2ccc(Cl)cc2Cl)n1", "FC(F)(F)c1ccc(-c2n[nH]c(Cc3ccccc3)n2)cc1", "CC1=CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1", 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"c1ccc(C2(C[NH+]3CCC(c4nn[n-]n4)CC3)CCOCC2)cc1", "c1cc(N2CCSCC2)nnc1-c1nc(CC2CCCCC2)no1", "FC(F)(F)c1ccccc1", "FC(F)(F)c1ccc(-c2noc(Cc3ccccn3)n2)cc1", "C[C@H]1[C@H](c2ccc(F)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1cnc(Cl)nc1", "C[NH+]1CCC[C@@H](CNC(=O)c2nc3cc(Br)ccc3s2)C1", "CNC(=O)Cc1nc2ncccc2s1", "C[C@@H]1CCCN(C(=O)C(=O)NCc2ccc(Cl)nc2)C1", "CC(=O)N1CCC[C@@H](NC(=O)Cc2ccc(Br)cc2)C1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(c1ncccc1Cl)N1CCN(Cc2ccc(F)cc2)CC1", "O=C([C@H]1C[C@H]1c1ncccn1)N1CCC(c2ccncc2)CC1", "Cc1nnc(-c2csc(NC(=O)c3ccc(Cl)cc3)n2)s1", "Cc1ncsc1C(=O)N[C@H]1CCN(c2ccc(Cl)cc2)C1=O", "Nc1ccc(C[NH+]2CCN(C(=O)c3ccc(Cl)cc3)CC2)nn1", "O=C(Nc1nc(-c2ccccc2)ns1)c1nc2ccccc2s1", "O=C(c1ccc(-c2cccnc2)cn1)N1CC[C@@H]1c1nn[n-]n1", "CN1CCN(C=O)CC1", "[NH3+][C@@]1(Cc2ccc(Cl)cc2)CCN(C(=O)c2cn[nH]c2)C1", "Cc1cnc(CNC2CCN(c3ccc(Cl)cc3)CC2)nc1", "Cc1ncc(S(=O)(=O)N2CC[NH+](C)CC2)s1", "C", "CN1CC[NH+](C2CCN(C(=O)c3ccc4cc(Cl)ccc4n3)CC2)CC1"], "t_gen": 34.763, "t_surrogate": 0.0, "t_oracle": 34.763, "t_ddpp": 4.086, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2000, "cumulative_ddpp_steps": 4000, "wall_sec": 3241.843, "elapsed_sec": 38.849}
{"epoch": 80, "f_star": 0.5090744495391846, "n_oracle_calls": 10044, "epoch_fa_scores": [-1.1195186376571655, -1.9156171083450317, -1.6589370965957642, -1.7303097248077393, -1.1005704402923584, -1.7971346378326416, -1.2881418466567993, -1.8181875944137573, -1.3038439750671387, -0.2803088128566742, -1.3126744031906128, -1.4091438055038452, -0.806999683380127, -0.5906546711921692, -1.6759216785430908, -0.6115078330039978, -1.0955933332443237, -1.718834638595581, -1.8199323415756226, -1.607595443725586, -0.24543815851211548, -0.9973128437995911, -0.7284700870513916, -1.6781152486801147, -1.5486568212509155, -0.9677777886390686, -0.6086647510528564, -0.47734007239341736, -0.8421223759651184, -0.42054885625839233, -0.8155617117881775, -1.886756420135498, -0.37702569365501404, -0.8960751295089722, -1.702181339263916, -1.113555669784546, -1.9395904541015625, -1.7178244590759277, -0.07340620458126068, -0.0367574542760849, -0.7832279205322266, 0.06839176267385483, -0.5963561534881592, 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"O=C(Cc1ccccc1)Nc1cnc2ccccc2n1", "Cc1nc(N=C(O)Cc2ccc(-c3ccc4ccccc4n3)cc2)c2ccccc2n1"], "t_gen": 32.487, "t_surrogate": 0.0, "t_oracle": 32.487, "t_ddpp": 4.285, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2025, "cumulative_ddpp_steps": 4050, "wall_sec": 3278.616, "elapsed_sec": 36.772}
{"epoch": 81, "f_star": 0.5090744495391846, "n_oracle_calls": 10168, "epoch_fa_scores": [-1.6665762662887573, -1.1275384426116943, -0.6630416512489319, -1.7365144491195679, -1.6470330953598022, -0.9705395102500916, -1.2311038970947266, -0.7755687236785889, -0.9038876891136169, -0.7171269059181213, -0.9520037770271301, -0.5270745158195496, -0.8191208243370056, -1.4553837776184082, -1.7523351907730103, -0.8849064111709595, -0.9822281002998352, -1.6250141859054565, -1.433882474899292, -2.5206708908081055, -1.2715163230895996, -0.6942763328552246, -1.7462942600250244, -0.8743975758552551, -0.8391717076301575, -0.5226582288742065, -0.39608463644981384, -1.3393123149871826, -1.554307222366333, -1.4394091367721558, -0.6062738299369812, -0.7113419771194458, -1.595260739326477, -0.8596581220626831, -1.7890175580978394, -0.63783860206604, -1.1290864944458008, -1.8690663576126099, -1.1727956533432007, -1.4704564809799194, -1.645990252494812, -1.019498348236084, -1.608748197555542, 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{"epoch": 82, "f_star": 0.5090744495391846, "n_oracle_calls": 10292, "epoch_fa_scores": [-0.6336883306503296, 0.10541600733995438, -0.31188058853149414, -0.6729426980018616, -0.7700049877166748, -1.021219253540039, -0.7192631363868713, -0.17403429746627808, -0.9857465624809265, -1.0082777738571167, -0.8777381181716919, -0.4084027111530304, -0.6056587100028992, -0.3400454521179199, -0.9992963671684265, -1.1613590717315674, -0.7117910385131836, -0.7755809426307678, -0.6829338073730469, -0.4509355425834656, -0.6885083317756653, -0.4850899577140808, -1.1539347171783447, -0.6484380960464478, -0.7430776357650757, -0.8697063326835632, -0.6829789280891418, -0.7272957563400269, -0.8296801447868347, -0.6962627172470093, -0.6300734281539917, -0.6372020840644836, -0.7302495241165161, -1.2743293046951294, -0.9498707056045532, -1.421964406967163, -0.9259663224220276, -1.0079329013824463, -1.3353811502456665, -0.8415977358818054, -0.6421089768409729, -1.2898310422897339, -0.8758108615875244, 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"COc1ccc(-c2nnco2)cc1", "O=C(N[C@H]1CCc2[nH]ncc2C1)c1ccc(-c2nn[n-]n2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "Oc1ccc(Cc2noc(Cc3c(Cl)cccc3Cl)n2)cc1", "Cc1cc(NCc2ccc(-c3nn[n-]n3)cc2Cl)nc(C)n1", "Fc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "CSc1ccc(Cl)cc1Cl", "Clc1cccnc1N1CCC[C@@H]([NH2+]Cc2nc3ccccc3s2)C1", "O=C(Nc1ncc(-c2ccccc2)s1)[C@H]1CCc2n[nH]nc2C1", "c1cncc(Cc2nsc(Nc3ncc4c(n3)CCC4)n2)c1", "SCc1ccc(Cl)cc1Cl", "Cc1ccc(C(=O)Nc2nnn(-c3cccc(Cl)c3)n2)s1", "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(Cl)nc1", "Cn1cc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)cn1", "Cc1nc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2ccccc2n1", "Cc1nnc(NC(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2)s1", "Clc1cccc(-c2noc(-c3nc(-c4ccc(Cl)c(Cl)c4)no3)n2)c1", "Fc1ccc(OCc2nc(-c3cccc(Cl)c3)no2)c(Cl)c1", "Cc1cnc(O[C@@H]2CC[NH+](Cc3ccc(Cl)cc3Cl)C2)nc1", "Clc1ccc(-c2nc(CNc3ccc(Cl)cc3Cl)no2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)C(=O)N1CCSCC1", "C[C@@H]1CCCC[C@@H]1Nc1ccc(Cl)cc1C(=O)N1CCOCC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1cn2ccccc2n1", 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{"epoch": 83, "f_star": 0.5090744495391846, "n_oracle_calls": 10416, "epoch_fa_scores": [-1.1662819385528564, -0.13518941402435303, -0.6134383678436279, -0.48784711956977844, -1.9746073484420776, -0.8670111894607544, -1.2408353090286255, -0.3318706154823303, -0.6678503155708313, -0.9078259468078613, -0.7774718999862671, -0.6029343008995056, -0.6676799058914185, -0.914435088634491, -0.5673173069953918, -0.7386581301689148, -0.7302466034889221, -0.6449871063232422, -1.0376471281051636, -1.14372980594635, -0.7276432514190674, -0.9167349934577942, -0.5902791619300842, -0.7047061920166016, -0.6901288032531738, -0.9068823456764221, -0.62806236743927, -1.0647705793380737, -0.6137629747390747, -0.7065355181694031, -0.966920018196106, -1.0007436275482178, -1.0563652515411377, -1.0756679773330688, -0.9044097065925598, -0.9366374015808105, -0.7583652138710022, -0.8831013441085815, -0.9606398940086365, -0.49183744192123413, -0.9402003288269043, -0.6875136494636536, -0.7614704966545105, 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{"epoch": 84, "f_star": 0.5090744495391846, "n_oracle_calls": 10540, "epoch_fa_scores": [-0.8961504697799683, -0.9488932490348816, -0.7116943001747131, -1.5787324905395508, -0.5609248876571655, -0.7822603583335876, -0.9303610324859619, -1.3652715682983398, -1.1109918355941772, -0.8830024600028992, -1.3556524515151978, -1.6019322872161865, -0.7151914238929749, -0.37049418687820435, -0.47665613889694214, -0.8672640919685364, -0.7638118863105774, -0.30240222811698914, -0.6988130211830139, -0.47159692645072937, -0.11515054106712341, -0.7835267186164856, -0.9698476195335388, -0.8382263779640198, -0.20901760458946228, -1.0207884311676025, -0.778488278388977, -0.9871162176132202, -1.697520136833191, -0.7384076714515686, -0.6809906363487244, -1.0438315868377686, -2.043943405151367, -1.3191559314727783, -0.13240323960781097, -0.8997792601585388, -0.33724546432495117, -0.6282885670661926, -0.6540401577949524, -0.9101601839065552, -0.9967216849327087, -0.4666489362716675, -0.6580279469490051, 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{"epoch": 85, "f_star": 0.5090744495391846, "n_oracle_calls": 10664, "epoch_fa_scores": [-0.7336875200271606, -0.9779340624809265, -0.31456536054611206, -0.710759699344635, -0.2012334167957306, -0.4821968972682953, -0.5104833841323853, -0.9535548686981201, -0.6586154699325562, -0.44535478949546814, -2.015361785888672, -0.43193644285202026, -0.4751576781272888, -0.6676064133644104, -0.1049083024263382, -0.491777628660202, -0.8974955081939697, -1.1525697708129883, -0.7571274042129517, 0.10543341934680939, -0.49191397428512573, -1.2740163803100586, -1.0266342163085938, -0.936975359916687, -0.636163592338562, -0.4034229516983032, -0.5713984370231628, -0.724516749382019, -0.5054597854614258, -0.39140933752059937, -0.9792349934577942, -1.3399691581726074, -0.8069161176681519, -0.6467794179916382, -0.9129794836044312, -1.9814074039459229, -0.22531700134277344, -0.40234869718551636, -0.29670023918151855, -0.407502681016922, -0.8192919492721558, -0.771078884601593, -0.07473605126142502, 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{"epoch": 86, "f_star": 0.5090744495391846, "n_oracle_calls": 10788, "epoch_fa_scores": [-1.1821644306182861, -0.9986056685447693, -1.0184669494628906, -0.7892956733703613, -0.9511592388153076, -1.0852258205413818, -1.0651253461837769, -0.8926674723625183, -1.550159215927124, -1.7536851167678833, -0.5311865210533142, -0.7986932396888733, -0.646431565284729, -0.33257606625556946, -0.5511474609375, -0.772067666053772, -0.9447243213653564, -0.7808520793914795, -1.1858470439910889, -0.7071452736854553, -1.280499815940857, -0.6593067646026611, -1.0268948078155518, -1.0521364212036133, -0.9053758382797241, -0.5975018739700317, -0.6154348850250244, -0.7714661955833435, -0.6354101300239563, -0.8832801580429077, -0.8647437691688538, -0.9737063646316528, -1.8278448581695557, -0.8798030018806458, -0.7585956454277039, -0.7376640439033508, -0.6087958812713623, -0.701897382736206, -0.43254345655441284, -0.7235082387924194, -0.7195615172386169, -1.0605567693710327, -0.8826817274093628, 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{"epoch": 87, "f_star": 0.5090744495391846, "n_oracle_calls": 10912, "epoch_fa_scores": [-0.5147424340248108, -0.8875408172607422, -0.7069301605224609, -1.351733684539795, -1.7096872329711914, -1.4807099103927612, -0.6118682026863098, -0.9714032411575317, -0.7266507148742676, -0.9125466346740723, -0.6576409935951233, -0.8922637104988098, -1.1634294986724854, -0.6120783090591431, -0.6237114071846008, -0.7619152665138245, -1.0757596492767334, -0.40185606479644775, -0.8857221603393555, -0.7221181392669678, -0.6828082203865051, -0.8876548409461975, -0.1310306340456009, -0.6982042789459229, -0.8379210829734802, -0.8427493572235107, -0.7281195521354675, -0.692548930644989, -0.9907022714614868, -0.9159625768661499, -0.30235108733177185, -0.4110119938850403, -0.7713693976402283, -0.49023377895355225, -0.5739825963973999, -1.3370321989059448, -0.8222205638885498, -0.7187474370002747, -0.7718163132667542, -0.9031561613082886, -0.802181601524353, -0.43258216977119446, -1.1433384418487549, 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"SCCCc1nc2ccccc2s1", "Brc1cnc(Nc2ccc(-c3n[nH]c(-c4cccnc4)n3)cc2)nc1", "Clc1ccc(Cc2noc(-c3ccc(N4CCOCC4)nn3)n2)cc1", "O=C(NCc1ccncn1)Nc1ccc(Cl)c(Cl)c1", "C[C@H]1CN(C(=O)C(=O)NCc2ccc(Cl)c(Cl)c2)CCS1", "Cn1nc(-c2ccc(Cl)cc2)nc1SCc1ccc(Cl)c(Cl)c1", "Cn1nc(-c2ccccc2)nc1C[NH+]1CCC[C@H]1c1ccc(Cl)cc1", "Cn1nc(-c2ccc(Cl)cc2)nc1NC(=O)c1ccc(Cl)cc1Cl", "Cn1nc(-c2ccc(Cl)cc2)nc1NC(=O)c1ccc(Cl)cc1Cl", "Cc1nc(C(=O)NCc2nnc(C(C)C)s2)c(C)s1", "Cc1ccc(Cc2noc(-c3nc(-c4ccccc4)sc3C)n2)cn1", "O=C(CCSC1CCCCC1)N1CCN(c2nc3ccccc3s2)CC1", "O=C(Nc1nc(-c2nc3ccccc3s2)ns1)c1ccc(Cl)cc1", "Cc1ccnc(Nc2ccc(-c3n[nH]c(-c4ccccc4)n3)cn2)n1", "CC(C)c1ccc(-c2noc(-c3ncc(-c4ccccc4)s3)n2)cc1", "C[C@H]1CCCN(C(=O)CSc2nc(-c3ccc(Cl)cc3)nn2C)C1", "Cn1nc(-c2ccc(Cl)cc2)nc1SCc1cnc2ccccc2n1", "CC(=O)Nc1ccc(CNc2ncc(Cl)cn2)cc1", "Nc1cnc(-c2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)nc1", "Clc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)no2)cc1", "Clc1ccc(N2CCN(c3ncn(Cc4ccccc4)n3)CC2)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1nc2ccccc2s1", 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{"epoch": 89, "f_star": 0.5090744495391846, "n_oracle_calls": 11160, "epoch_fa_scores": [-0.8553096652030945, -0.8954828381538391, -0.8699462413787842, -0.4901009202003479, -0.7815083861351013, -0.29355111718177795, -0.9518997669219971, -0.6525667309761047, -0.8569550514221191, -0.8549379706382751, -1.2726404666900635, -0.6108835935592651, -0.9385228157043457, -0.6906728744506836, -0.6318752765655518, -1.0780645608901978, -0.5831510424613953, -0.9854586720466614, -0.8509657382965088, -0.627252459526062, -1.5861337184906006, -0.704899787902832, -0.8962622284889221, -0.8811672329902649, -0.9760841131210327, -0.9887088537216187, -0.7600789070129395, -0.8636656999588013, -0.696506917476654, -1.9135093688964844, -0.7991653680801392, -0.9324752688407898, -0.08912161737680435, -0.9969376921653748, -0.8966600894927979, -0.8917950987815857, -0.6228760480880737, -0.13922515511512756, -0.859337568283081, -0.7488717436790466, -0.5910214781761169, -1.0361531972885132, -0.3179115951061249, 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{"epoch": 90, "f_star": 0.5090744495391846, "n_oracle_calls": 11284, "epoch_fa_scores": [-0.8228548169136047, -0.9963775873184204, -1.0826669931411743, -0.7911889553070068, -1.9175267219543457, -0.8390695452690125, -1.3731178045272827, -0.6985966563224792, -0.7535111904144287, -0.44348153471946716, -0.5024769902229309, -0.49258363246917725, -1.05215585231781, -1.089025616645813, -5.0, -0.3922473192214966, -0.8782482147216797, -0.8416120409965515, -1.1201523542404175, -0.8419480323791504, -1.9538614749908447, -0.4682216942310333, -1.3240244388580322, -1.331068754196167, -0.6967154741287231, -0.5990198850631714, -0.6736341714859009, -0.8069198727607727, -0.6322821974754333, -0.9304735064506531, -0.6585138440132141, -0.7337173819541931, -0.7691238522529602, -0.8094704151153564, -0.8565359711647034, -0.7215384840965271, -1.1590914726257324, -0.7388002276420593, -0.9866079092025757, -0.8100519180297852, -0.8282194137573242, -0.7042097449302673, -0.5462332963943481, -1.0666429996490479, 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"Cc1ccc(C(=O)N[C@H]2CCO[C@H](c3cccnc3)C2)c(C)n1", "Cn1nc2cccnc2c1C(=O)NCc1nsc2ccccc12", "Cn1nc(C(=O)NC(=O)c2cnnc3ccccc23)c2ccccc21", "CCC[C@H](C(=O)NCc1ccccn1)n1nnc2ccccc21", "O=C(NCCc1c(Cl)cccc1Cl)c1cnc2ccccc2n1", "COc1ccc(-c2nc3ccc(SC(C)(C)C)cc3s2)cc1", "COc1ccc([C@@H]2CSCCN2C(=O)c2ccc(C)nn2)cc1", "Cc1ncccc1C(=O)N[C@@H]1CCCN(c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(Cl)cc1Cl)C1CCC(C2CC[NH2+]CC2)CC1", "O=C(N[C@@H]1CCCO[C@H]1c1ccc(Cl)cc1Cl)c1ccccc1", "Cc1ccc2nc(C(=O)NCc3ccc(Cl)cc3)sc2c1", "C[C@H](Cc1ccccc1Cl)NC(=O)c1cnc2ccccc2n1", "O=C(NCc1cc(Cl)ccc1Cl)N1CC[C@]2(CCOC2)C1", "O=C(Nc1ccc(-c2ccnnc2)cc1)c1ncc(Cl)cc1Cl", "C[C@@H](C(=O)NCCc1ccc(Br)cc1)c1ccc(Cl)cc1", "C[NH+]1CCC(CC(=O)NCc2cc(Cl)cc(Cl)c2Cl)CC1", "CC(C)(C)C(=O)NCCOc1cc(Cl)c(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cc1Cl)Nc1nc(-c2cccnc2)cs1", "O=C(NCCc1ccc(Cl)cc1Cl)N1CCc2ccccc2C1", "O=C(NCc1ncccc1Cl)N1c2ccccc2[C@H]2CCC[C@H]21", "O=C(NCc1ncccc1Cl)N1c2ccccc2[C@H]2CCC[C@H]21", "CNC(=O)c1ccc2c(c1)OCO2", "CCN1Cc2ccc(NCc3ccccc3Br)cc2C1=O", "O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)cn1)c1nc2ccc(Cl)cc2s1"], "t_gen": 35.048, "t_surrogate": 0.0, "t_oracle": 35.048, "t_ddpp": 4.147, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2375, "cumulative_ddpp_steps": 4750, "wall_sec": 3864.435, "elapsed_sec": 39.195}
{"epoch": 95, "f_star": 0.5090744495391846, "n_oracle_calls": 11904, "epoch_fa_scores": [-0.8641255497932434, -0.9665778875350952, -0.6834133267402649, -1.1321312189102173, -1.1192291975021362, -1.2590992450714111, -0.7884781360626221, -0.5297449231147766, -1.0733565092086792, -0.4357846677303314, 0.1392107605934143, -1.2272781133651733, -0.6550610661506653, -1.1009113788604736, -0.5400708913803101, -0.6953591704368591, -0.9679104685783386, -0.7018272876739502, -1.3048267364501953, -0.36135777831077576, -0.6770836710929871, -0.6383303999900818, -1.024642825126648, -1.1431165933609009, -0.00883737113326788, -0.9817516803741455, -0.18020576238632202, -0.83733069896698, -0.6280362606048584, -0.9486019611358643, -0.6155468225479126, -0.8476011157035828, -0.4560684859752655, -0.5755180716514587, -0.720438539981842, -1.18287992477417, -0.6767973899841309, -1.1624139547348022, -0.5332203507423401, -0.5571258068084717, -0.3070986270904541, -0.35075709223747253, -0.6008201241493225, 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"O=C(NC1CCN(c2nccc(Cl)n2)CC1)c1ncccc1Br", "O=C(Nc1nc2ccccc2s1)N1CCC(c2nn[n-]n2)CC1", "O=C(N[C@H]1CCCC[C@@H]1S)[C@H]1CCCN(c2ccc(Cl)cc2)C1", "Cc1cnc(OCc2noc(-c3ccc(Cl)cc3Cl)n2)nc1", "Fc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)nc1", "O=C(NC1CCCN(C2CCCCC2)CC1)c1ccc(Cl)cc1", "Cc1ccc(C(=O)NCCc2ccc(Cl)c(Cl)c2)c(Cl)c1", "CC1CCC(C(=O)NCc2nc3ccc(Cl)cc3s2)CC1", "O=C(N[C@@H]1CCCN(c2ncc(Cl)cc2Cl)C1)C1CCCCC1", "Cc1ccc(C(=O)N2CC[C@H]3[C@H](CCN3c3nsc(C)n3)C2)cc1", "Cn1cc(NC(=O)c2ccc(Cl)cc2)c([C@H]2CCCO2)n1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1csc(CNC(=O)c2cc(Cl)nc3ccccc23)n1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ncccc1Cl", "O=C(NCc1ccc(Cl)nc1)C(=O)N1CCC(F)CC1", "CC(C)C(=O)N1CC[C@]2(CCN(C(=O)c3ccc(Cl)nc3)C2)C1", "O=C(c1ccc(Nc2ncc(Cl)cc2Cl)nc1)N1CCCCC1", "O=C(NCc1ccc(-c2nnns2)cc1)C1CC1", "C[C@@H]1C[C@@H]1C(=O)N1CC[NH+](Cc2ccc(Cl)c(Cl)c2)CC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ccccc2s1", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "O=C(NCc1nc2ccccc2s1)c1[nH]c2ccccc2c1Cl", "O=C(Cc1ccc(Cl)cc1)NCc1ncnc2sccc12", "O=C(NCCc1cccnc1)N1CCCCc2ccc(Cl)cc21", "CC[C@]1(O)CCN(C(=O)NCc2cccnc2)C1", "O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1", "O=C(N[C@H]1CCO[C@H](C2CCCC2)C1)c1cc2cncnc2s1", "Cc1nc(C)c(C(=O)N2CC[NH+](CCc3ccccc3)CC2)o1", "O=C(N[C@H]1C[C@H](c2ccc(Cl)cc2)C1)c1ccnc(Cl)c1", "C[C@@H]1CCCC[NH+](Cc2nnc(Cc3cccc(Cl)c3)s2)C1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(c1noc(-c2ccc(Cl)cc2)n1)N1CCc2cc(Cl)ccc21", "O=C(C1CC1)N1CCCN(c2nnc(-c3ccccc3)s2)CC1", "O=C(c1ccnc(Cl)n1)N1CCC(Cc2ccc(Cl)cc2)CC1", "Cc1nc2ccnc(C(=O)N3CCCN(c4ccc(Cl)cc4)CC3)n2n1", "CNC(=O)N1CCN(c2nc(-c3ccc(Cl)cc3Cl)cs2)CC1", "O=C(c1cnsn1)N1CCC[C@H]1c1nnc(-c2ccccc2)s1", "Cc1nc(SCc2ccccc2)sc1-c1ccc(Cl)cc1Cl", "c1ccc(Cc2nccc(N3CCN(c4nccs4)CC3)n2)cc1", "O=C(Nc1nnc2n1CCCC2)c1ccc(-c2nn[n-]n2)cc1", "Cc1nnc(N2CCC[C@H]2NC(=O)c2ccc(Cl)cc2)s1", "O=C(NCc1nc2ccccc2s1)c1ncc2ccccc2n1", "C[C@@H](CCc1ccc(Cl)cc1)NC(=O)c1ccc(F)nc1", "O=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3sc4ccccc4c23)CC1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2Cl)CC1", "Cc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "Cc1n[nH]nc1C(=O)N1CC[NH+](CCc2cccc(Cl)c2)CC1", "Cc1cnc(-c2cnc(C(=O)NC3CC[NH+](C)CC3)s2)s1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "c1ccc(C[NH+]2CCCC[C@H]2c2nc(-c3ccncn3)no2)cc1", "Clc1cc(Cl)cc(Cl)c1", "O=C(Nc1ccccc1Cl)[C@H]1CCCN(c2nccc(Cl)n2)C1", "O=C(Nc1ccc(N2CCOCC2)cc1)c1ncc(Cl)cc1Cl", "O=C(Nc1nc2cnccc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1csc(NC(=O)c2nsc(-c3ccc(Cl)cc3)n2)n1", "O=C(N[C@H]1CCCN(c2ccccc2Cl)C1)c1cncc(Cl)c1", "O=C(NC1CCN(c2nc3ccccc3s2)CC1)c1cnsc1", "Clc1ccc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)nc1", "Cc1nc(CN2CC[NH+](Cc3cccc(Cl)c3)CC2)c(C)s1", "NC(=O)c1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cn1", "[NH3+][C@H]1CCCN(C(=O)Nc2ccc(N3CCSC3=O)cc2)C1", "CN(C)c1ccc(C(=O)N2CCC([NH+]3CCCCC3)CC2)nn1", "Cc1nnc(NC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)s1", "O=C(Nc1ccc(F)cc1Cl)c1nccnc1C1CCCCC1", "O=C(c1nccnc1Cl)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1nnccc1C(=O)N[C@H]1CCCC[C@H]1c1ccc(Cl)cc1", "Cc1nsc(N2CCC[C@H](C(=O)Nc3ccc(Cl)c(C)n3)C2)n1", "CCc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)nn1", "O=C(c1cccc(Cl)n1)N1CCN(Cc2ccccc2Cl)CC1", "Cc1csc(C[NH+]2CCN(C(=O)c3ccc(Cl)s3)CC2)n1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCC(O)(c2cncc(Cl)c2)CC1", "Clc1ccc(-n2nnc(CSc3ccc(Cl)cc3Cl)n2)cc1", "[NH3+]c1cccnc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1"], "t_gen": 34.59, "t_surrogate": 0.0, "t_oracle": 34.59, "t_ddpp": 8.599, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2400, "cumulative_ddpp_steps": 4800, "wall_sec": 3907.625, "elapsed_sec": 43.19}
{"epoch": 96, "f_star": 0.5090744495391846, "n_oracle_calls": 12028, "epoch_fa_scores": [-0.8793315291404724, -0.7534476518630981, -0.779597818851471, -0.8600273728370667, -1.0882292985916138, -0.9554165601730347, -1.5950320959091187, -1.8847101926803589, -1.439092993736267, -0.7035565376281738, -1.2433373928070068, -1.051190733909607, -0.883867084980011, -0.4673286974430084, -0.7797553539276123, -0.5691865682601929, -0.2597958743572235, -0.6061183214187622, -1.2053169012069702, -0.47497132420539856, -1.196144461631775, -0.4697449505329132, -1.5790358781814575, -0.8686596751213074, -0.7539194226264954, -0.8370415568351746, -1.4391894340515137, -0.7781374454498291, -0.3747570514678955, -1.4428790807724, -1.9623701572418213, -0.6623901128768921, -0.8928853273391724, -0.6700854301452637, -0.16830897331237793, -0.7899190187454224, -0.9846096038818359, -1.082852840423584, -0.838562548160553, -0.8920252323150635, -0.30714255571365356, 0.1302451491355896, 0.10542358458042145, 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{"epoch": 97, "f_star": 0.5090744495391846, "n_oracle_calls": 12152, "epoch_fa_scores": [-0.851795494556427, -0.697665274143219, -0.5600414276123047, -0.8093193173408508, -1.2310429811477661, -0.8030351996421814, -0.08605648577213287, -1.3803316354751587, -1.0972243547439575, -0.6333330869674683, -0.7644144892692566, -0.5450204014778137, -1.1183133125305176, -1.436583399772644, -1.6893166303634644, -0.81107497215271, -0.917026162147522, -0.8713931441307068, -0.7813224196434021, -0.7604643702507019, -0.6225085258483887, -0.24564491212368011, -1.996878981590271, -0.6288204193115234, -0.6463594436645508, -0.8570365905761719, -0.5353453159332275, -0.9452765583992004, -0.830909788608551, -0.5401226282119751, -0.8868503570556641, -0.7235733866691589, -0.7842734456062317, -0.5492451786994934, -0.7666656970977783, -0.7161847949028015, -1.0913695096969604, -1.1095023155212402, -0.5201778411865234, -0.7594712972640991, -0.5468005537986755, -0.97706538438797, -0.6691477298736572, 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{"epoch": 101, "f_star": 0.5090744495391846, "n_oracle_calls": 12648, "epoch_fa_scores": [-2.001220941543579, -0.6418649554252625, -1.6090449094772339, -2.231811285018921, -0.7902758121490479, -0.6699126958847046, -0.6792600750923157, -0.9894149303436279, -2.126345634460449, -1.3379838466644287, -1.066130518913269, -0.8457165956497192, -0.6260637640953064, -1.8388378620147705, -0.8017739057540894, -1.7576993703842163, -5.0, -0.861554741859436, -1.999678611755371, -1.0882136821746826, -1.5487967729568481, -1.3816606998443604, -1.6074349880218506, -1.6417248249053955, -0.9446817636489868, -1.0436128377914429, -1.092024326324463, -1.8123693466186523, -1.1065025329589844, -1.055661678314209, -1.420552372932434, -1.4580779075622559, -1.9553347826004028, -2.043943405151367, -2.105168581008911, -0.8826680183410645, -1.767369270324707, -1.0362051725387573, -0.9540625810623169, -1.958601951599121, -2.0118772983551025, -1.9396289587020874, -0.958217442035675, -1.5811632871627808, 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"cumulative_diffusion_passes": 2550, "cumulative_ddpp_steps": 5100, "wall_sec": 4147.929, "elapsed_sec": 37.803}
{"epoch": 102, "f_star": 0.5090744495391846, "n_oracle_calls": 12772, "epoch_fa_scores": [-0.6083561778068542, -0.7504339814186096, -1.080926537513733, -0.8176144957542419, -1.1800098419189453, -0.7488588094711304, -0.8953779935836792, -0.6335691213607788, -0.982215166091919, -0.10223388671875, -0.6972222924232483, -0.5850048661231995, -0.8978338241577148, -0.6766800880432129, -0.9970413446426392, -0.9742326736450195, -0.510068416595459, -1.06974196434021, -0.6272723078727722, -0.7580813765525818, -1.4255374670028687, -1.0419901609420776, -1.3962976932525635, -1.055814504623413, -1.1960264444351196, -0.736193835735321, -0.7390524744987488, -0.6054869294166565, -0.631965160369873, -1.196488857269287, -0.6526830196380615, 0.053283706307411194, -0.6494628190994263, -0.799609899520874, -0.8198110461235046, -0.8807881474494934, -0.3405269384384155, -0.3733590245246887, -0.7355557680130005, -0.6845896244049072, -0.5198579430580139, -0.8534461259841919, -1.1555562019348145, 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"O=C(Nc1ccc(Cl)cc1Cl)C1CC[NH+](C2CCSCC2)CC1", "COCCNC(=O)N1CCN(c2cccc(Cl)c2)CC1"], "t_gen": 34.809, "t_surrogate": 0.0, "t_oracle": 34.809, "t_ddpp": 4.154, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2650, "cumulative_ddpp_steps": 5300, "wall_sec": 4308.868, "elapsed_sec": 38.963}
{"epoch": 106, "f_star": 0.5090744495391846, "n_oracle_calls": 13268, "epoch_fa_scores": [-1.4613935947418213, -0.8677796125411987, -0.48220476508140564, -0.8102404475212097, -1.136908769607544, -1.2716673612594604, -0.5886346101760864, -2.180112600326538, -0.4195539057254791, -0.694205105304718, -1.158812403678894, -0.8340265154838562, -0.810072660446167, -0.8375352621078491, -0.6041724681854248, -0.732945442199707, -0.72897869348526, -1.520782709121704, -0.6929594874382019, -1.910719394683838, -0.9306209087371826, -0.7497292160987854, -0.8739112615585327, -0.7217662334442139, -1.4909157752990723, -1.6163947582244873, -0.735924243927002, -0.36992549896240234, -0.916361927986145, -1.0497268438339233, -1.122402310371399, -1.1499279737472534, -1.1599003076553345, -0.8974689841270447, -0.8073762655258179, -0.8624276518821716, 0.04320916160941124, -0.3770029842853546, -0.9597107768058777, -0.41682347655296326, 0.08478701859712601, -0.4991060793399811, -0.5215030312538147, 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{"epoch": 107, "f_star": 0.5090744495391846, "n_oracle_calls": 13392, "epoch_fa_scores": [-0.5672330260276794, -1.1616792678833008, -0.4507805109024048, -0.4888589680194855, -0.5136036276817322, -0.6637465953826904, -0.7475981116294861, -0.7139101624488831, -0.5424618124961853, -0.8200515508651733, -0.6210514307022095, -0.6432890892028809, -0.8881434202194214, -0.47141116857528687, -0.6415495276451111, -0.46115511655807495, -0.46610867977142334, -0.47404414415359497, -1.1102015972137451, -0.7250460982322693, -1.1209274530410767, -1.1346068382263184, -0.2386973649263382, -1.0790797472000122, -0.4535571038722992, -0.3428502082824707, -0.3541947901248932, -0.32661861181259155, -0.6033544540405273, -0.5332401394844055, -1.0125300884246826, -0.7277817726135254, 0.0902550145983696, -1.1429111957550049, -0.36772459745407104, -0.544587254524231, -0.8505057692527771, -0.764646053314209, -0.7417151927947998, -0.18846076726913452, -0.41582924127578735, -0.6463741660118103, -0.5858796238899231, 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{"epoch": 110, "f_star": 0.5090744495391846, "n_oracle_calls": 13764, "epoch_fa_scores": [-1.1551930904388428, -0.8321479558944702, -0.9072648882865906, -0.7773784399032593, -0.6018295884132385, -1.2501059770584106, -0.7382891774177551, -0.5631628632545471, -0.7014247179031372, -0.6463333964347839, -0.936845600605011, -0.8529614210128784, -0.7945684790611267, -1.0784308910369873, -0.7527466416358948, -0.6618999242782593, -1.0389056205749512, -1.172858715057373, -0.6827386617660522, -1.0916717052459717, -0.8037843108177185, -1.453366756439209, -0.8004281520843506, -0.6408933401107788, -0.4923805296421051, -0.9256249666213989, -0.7888104915618896, -0.9630187749862671, -0.7670109272003174, -0.6650353074073792, -0.9260146617889404, -0.8876264095306396, -1.0336881875991821, -0.6114435195922852, -1.3214292526245117, -0.9466350078582764, -0.9522727727890015, -1.2292962074279785, -0.9131190180778503, -1.1989707946777344, -0.6000085473060608, -0.5274295806884766, -1.0139813423156738, 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"NC(=O)c1nnc(NC(=O)Cc2ccc(Cl)cc2Cl)s1", "NC(=O)Cn1cncn1"], "t_gen": 34.961, "t_surrogate": 0.0, "t_oracle": 34.961, "t_ddpp": 4.401, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2775, "cumulative_ddpp_steps": 5550, "wall_sec": 4511.947, "elapsed_sec": 39.363}
{"epoch": 111, "f_star": 0.5090744495391846, "n_oracle_calls": 13888, "epoch_fa_scores": [-0.8214272260665894, -0.8853991627693176, -0.809958815574646, -0.9166140556335449, -1.4941890239715576, -1.6061457395553589, -0.812777042388916, -0.603363037109375, -0.9287004470825195, -0.8251121044158936, -0.616672158241272, -1.0189541578292847, -0.7060675621032715, -1.164980173110962, -0.5941182971000671, -0.6802525520324707, -0.643555223941803, -1.585073471069336, -0.19738195836544037, -0.7197129130363464, -0.6950471997261047, -0.9150665998458862, -1.3192613124847412, -0.7070780396461487, -0.625555157661438, -0.3133322298526764, -0.33565205335617065, -0.8116810321807861, -0.75626540184021, -0.8667527437210083, -0.8387619256973267, -0.7889328598976135, -0.42683175206184387, -0.8528953194618225, -0.9057331085205078, -0.8140324950218201, -0.9730984568595886, -1.4023549556732178, -0.6890467405319214, -0.9030963778495789, -1.8726072311401367, -0.6791066527366638, -1.0023059844970703, 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{"epoch": 112, "f_star": 0.5090744495391846, "n_oracle_calls": 14012, "epoch_fa_scores": [-0.615632176399231, -0.6305524110794067, -0.7004490494728088, -0.8145694732666016, -0.9390169382095337, -0.8675792217254639, -1.2718253135681152, -0.4216964542865753, -0.6012033224105835, -0.7242208123207092, -0.6854366064071655, -1.4032678604125977, -0.7731505632400513, -1.1349272727966309, -0.8094260692596436, -0.803571879863739, -0.9168015718460083, -0.7897886037826538, -1.3152871131896973, -0.9702027440071106, -0.598432183265686, -5.0, -1.179032802581787, -0.7425683736801147, -0.7200930118560791, -0.6126111149787903, -1.1425390243530273, -0.9305699467658997, -0.6281459331512451, -0.5803012847900391, -1.3064600229263306, -0.5474652051925659, -0.672035813331604, -1.6192829608917236, -1.3536239862442017, -1.5239399671554565, -0.7372557520866394, -1.011618733406067, -1.5424730777740479, -0.919471800327301, -0.3942282795906067, -0.6618092060089111, -0.4288879930973053, -1.2329150438308716, 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{"epoch": 116, "f_star": 0.5090744495391846, "n_oracle_calls": 14508, "epoch_fa_scores": [-0.7288288474082947, -0.5826690793037415, -1.9623138904571533, -0.7384994029998779, -0.7192643880844116, -0.8760591149330139, -1.904213786125183, -1.8569194078445435, -0.6702235341072083, -0.769895613193512, -0.7514718174934387, -1.6200114488601685, -1.0870171785354614, -0.905292272567749, -0.605732798576355, -0.8509964346885681, -1.744545578956604, -1.826177954673767, -0.9158046841621399, -1.2050076723098755, -0.9159270524978638, -0.7588174343109131, -1.5592962503433228, -0.5823248624801636, -0.946517825126648, -0.950068473815918, -0.7663859128952026, -0.9595849514007568, -1.7961548566818237, -1.7181583642959595, -0.5707179307937622, -0.6182357668876648, -0.706760823726654, -0.5988982915878296, -0.5154815316200256, -0.5133457779884338, -0.8082798719406128, -0.42779791355133057, -1.1530070304870605, -0.543725311756134, -0.9153584837913513, -0.9575310945510864, -0.5838300585746765, 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"elapsed_sec": 38.837}
{"epoch": 117, "f_star": 0.5090744495391846, "n_oracle_calls": 14632, "epoch_fa_scores": [-0.6620703339576721, -1.0988606214523315, -0.279717355966568, -0.7222861051559448, -0.5328627228736877, -0.9188978672027588, -1.1204036474227905, -1.7665313482284546, -0.9721036553382874, -0.9582443237304688, -1.0034371614456177, -1.2595103979110718, -0.8817263841629028, -0.80391925573349, -0.5309097766876221, -0.4001624584197998, -0.7228753566741943, -1.014829397201538, -0.7759804129600525, -0.6343128681182861, 0.04675137251615524, -0.41927769780158997, -0.8761990070343018, -0.6210868954658508, -0.8857177495956421, -0.6871586441993713, -0.7458996772766113, -0.7634130120277405, -0.9415832161903381, -0.6899126768112183, -0.9034863710403442, -0.5287256240844727, -0.4044269323348999, -0.3245983123779297, -0.6395379900932312, -0.5449841618537903, -0.4833131432533264, -0.3339146673679352, -0.6936294436454773, -0.8984037041664124, -0.7626878619194031, -0.7683608531951904, -0.8013091087341309, 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"O=C(Nc1ncccc1Cl)C1CCN(c2ccc(Cl)cn2)CC1"], "t_gen": 35.099, "t_surrogate": 0.0, "t_oracle": 35.099, "t_ddpp": 4.404, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3025, "cumulative_ddpp_steps": 6050, "wall_sec": 4924.829, "elapsed_sec": 39.504}
{"epoch": 121, "f_star": 0.5090744495391846, "n_oracle_calls": 15128, "epoch_fa_scores": [-0.6543638706207275, -1.9135245084762573, -1.1208314895629883, -0.7718237638473511, -0.5593145489692688, -0.8014748096466064, -0.8524945974349976, -1.0444458723068237, -1.3468283414840698, -0.6111831068992615, -0.48302432894706726, -0.6299856901168823, -0.7395462989807129, -0.834490180015564, -0.9078987836837769, -0.23187559843063354, -0.6609424948692322, -0.8747409582138062, -0.7225432395935059, -0.6648871302604675, -0.6249309182167053, -0.7413460612297058, -1.2343674898147583, -0.6591132283210754, -1.4092955589294434, -0.9805009961128235, -0.6813985705375671, 0.0668591558933258, -0.6413390040397644, -0.5173913836479187, -0.7212496995925903, -0.29669106006622314, -0.6689438223838806, -0.702134907245636, -0.7035870552062988, -0.6534187197685242, -0.6633629202842712, -1.6811039447784424, -0.9080370664596558, -0.7820048332214355, -0.6833727359771729, -0.9728711843490601, -0.7339091897010803, 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"CC(C)N1CCN(Cc2nnc(-c3ccc(Cl)cc3)s2)CC1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1"], "t_gen": 35.14, "t_surrogate": 0.0, "t_oracle": 35.14, "t_ddpp": 4.152, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3050, "cumulative_ddpp_steps": 6100, "wall_sec": 4964.122, "elapsed_sec": 39.292}
{"epoch": 122, "f_star": 0.5090744495391846, "n_oracle_calls": 15252, "epoch_fa_scores": [-1.0756593942642212, -1.2019660472869873, -0.8119577765464783, -1.0096186399459839, -1.1765378713607788, -0.907426655292511, -1.7860814332962036, -1.744950771331787, -0.6007328629493713, -1.3469196557998657, -1.03581964969635, -0.7575392723083496, -0.7447007298469543, -1.144959807395935, -0.734499990940094, -0.42332035303115845, -0.6434720158576965, -0.9021183848381042, -0.6288514137268066, -0.5655745267868042, -0.8168522119522095, -0.6085162162780762, -1.6314195394515991, -0.8172062039375305, -0.9871413111686707, -0.9159747362136841, -0.828880786895752, -0.6934299468994141, -0.7402747273445129, -1.5724376440048218, -1.8320939540863037, -1.0644177198410034, -0.895453155040741, -0.7853258848190308, -0.9494856595993042, -0.5747790336608887, -0.9619386196136475, -1.0185707807540894, -0.515584409236908, -0.8950951099395752, -0.8013110160827637, -0.8854677677154541, -0.698225736618042, 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"t_ddpp": 4.182, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3075, "cumulative_ddpp_steps": 6150, "wall_sec": 5003.583, "elapsed_sec": 39.461}
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"cumulative_ddpp_steps": 6400, "wall_sec": 5204.202, "elapsed_sec": 39.329}
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{"epoch": 133, "f_star": 0.5090744495391846, "n_oracle_calls": 16616, "epoch_fa_scores": [-1.0195140838623047, -1.1248726844787598, -0.7208220362663269, -1.1791532039642334, -0.6530340313911438, -1.2794082164764404, -2.5206708908081055, -0.8763831257820129, -0.7984322309494019, -0.8474734425544739, -1.2323613166809082, -0.6998828053474426, -0.7715264558792114, -1.0543769598007202, -0.4717356860637665, -0.6460484862327576, -1.2775657176971436, -0.636339545249939, -1.6413218975067139, -0.7540370225906372, -0.8757418990135193, -0.39899033308029175, -1.2262470722198486, -1.3541027307510376, -0.9763368368148804, -0.7083555459976196, -0.7827121615409851, -1.1412031650543213, -1.2424969673156738, -0.735929548740387, -1.5932260751724243, -5.0, -0.6935321092605591, -0.7678791284561157, -1.609554648399353, -1.5640017986297607, -0.8389403820037842, -0.3292302191257477, -0.4452752470970154, -0.41817164421081543, -0.8944947719573975, -0.7058345079421997, -0.9390178918838501, -0.668342649936676, 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"t_ddpp": 3.914, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3425, "cumulative_ddpp_steps": 6850, "wall_sec": 5580.047, "elapsed_sec": 38.421}
{"epoch": 137, "f_star": 0.5090744495391846, "n_oracle_calls": 17112, "epoch_fa_scores": [-2.23508882522583, -0.9229168891906738, -0.8936282396316528, -0.7639848589897156, -0.5919338464736938, -1.8980493545532227, -0.36624875664711, -0.3703994154930115, -0.8162908554077148, -1.0994147062301636, -0.589619517326355, -0.685679018497467, -0.6057654619216919, -1.0640161037445068, -0.48814913630485535, -1.1087335348129272, -1.7973947525024414, -1.5577054023742676, -0.8589109778404236, -0.9776527881622314, -0.7158464193344116, -0.6269567012786865, -0.8272103667259216, -0.8828245401382446, -0.3808041512966156, -0.43817880749702454, -1.224814534187317, -0.2042742818593979, -0.5004820823669434, -0.5984638333320618, -0.7618831396102905, -0.6378298997879028, -0.6516172885894775, -0.7103675603866577, -0.22772085666656494, -0.36593544483184814, -2.2169594764709473, -0.14809712767601013, -0.9502871036529541, -0.33517640829086304, -0.17826944589614868, -2.038574457168579, -1.99469792842865, 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0.0, "t_oracle": 34.712, "t_ddpp": 4.365, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3450, "cumulative_ddpp_steps": 6900, "wall_sec": 5619.125, "elapsed_sec": 39.078}
{"epoch": 138, "f_star": 0.5923511385917664, "n_oracle_calls": 17236, "epoch_fa_scores": [-1.284692406654358, -1.248206377029419, -1.693176031112671, -1.6102817058563232, -1.5252467393875122, -0.15288661420345306, -1.8774352073669434, -0.6101453900337219, -1.4367458820343018, -0.6811745166778564, -1.7989022731781006, -1.793416976928711, -1.304059624671936, -1.4519380331039429, -1.5386765003204346, -0.9467401504516602, -1.0074907541275024, -1.6778944730758667, -0.5878565311431885, -1.8193660974502563, -0.6215320229530334, -2.043943405151367, -1.8714910745620728, -1.4987493753433228, -1.8813977241516113, -2.071014165878296, -1.865932822227478, -1.6424003839492798, -1.3087074756622314, -1.5990127325057983, -0.7942978143692017, -0.9076626300811768, -1.6102808713912964, -0.8416317105293274, -0.4136020541191101, -0.13589872419834137, 0.12927672266960144, -0.9898675084114075, -0.6078782081604004, -0.2403237372636795, -1.7697113752365112, -1.2058937549591064, -1.3674640655517578, 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"n_valid": 124, "cumulative_diffusion_passes": 3475, "cumulative_ddpp_steps": 6950, "wall_sec": 5654.359, "elapsed_sec": 35.233}
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{"epoch": 141, "f_star": 0.5923511385917664, "n_oracle_calls": 17608, "epoch_fa_scores": [-0.561145544052124, -0.5938103199005127, -0.5994705557823181, -1.1494979858398438, -0.7359117865562439, -0.5291959643363953, -0.762291669845581, -0.22571969032287598, -0.8259283304214478, -0.7460121512413025, -0.6356430649757385, -0.7133800387382507, -0.8953342437744141, -0.7481474876403809, -0.6229714155197144, -0.6327615976333618, -1.5189710855484009, -0.9654721021652222, -1.0970983505249023, -0.8377495408058167, -1.2245560884475708, -0.24651214480400085, -1.1885238885879517, -0.8608987927436829, -0.7588522434234619, -0.4638858139514923, -1.2765761613845825, -0.7587810158729553, -0.906302809715271, -0.5540795922279358, -0.7583836913108826, -0.47521546483039856, -0.042930718511343, -0.4711509346961975, -1.0931051969528198, -0.1354871243238449, -0.8837684988975525, -0.7142930626869202, -0.6629725694656372, -0.696408212184906, -1.016506314277649, -0.9725353717803955, -0.7384640574455261, 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"elapsed_sec": 38.675}
{"epoch": 146, "f_star": 0.5923511385917664, "n_oracle_calls": 18228, "epoch_fa_scores": [-1.926374912261963, -1.132842779159546, -0.013825451023876667, -0.8664125204086304, -0.8534615635871887, -2.043943405151367, -1.9336583614349365, -1.7728410959243774, -1.9554405212402344, -2.0822067260742188, -0.8739193677902222, -0.6041756868362427, -0.6293901205062866, -1.9289436340332031, -1.647892951965332, -1.5366705656051636, -0.774620532989502, -1.9146538972854614, -0.8723366260528564, -0.8492602705955505, 0.17103402316570282, -0.5540642142295837, -0.5218117237091064, -1.8714877367019653, -2.5206708908081055, -0.5277746319770813, -0.9888017773628235, -1.2026315927505493, -1.6932804584503174, -1.9996776580810547, -0.11660832166671753, -2.04394268989563, -1.996880054473877, -2.043943405151367, -1.9135092496871948, -1.7252334356307983, -1.5959608554840088, -1.8825870752334595, -1.9590229988098145, -2.216959238052368, -1.0903832912445068, -1.3783315420150757, -1.777974247932434, 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{"epoch": 151, "f_star": 0.5923511385917664, "n_oracle_calls": 18848, "epoch_fa_scores": [-0.23298771679401398, -0.5952651500701904, -1.2810231447219849, -1.3152722120285034, -0.5763519406318665, -0.8790397644042969, -1.1423704624176025, -0.655748188495636, -5.0, -1.8539119958877563, -1.1036815643310547, -1.1730124950408936, -1.6169171333312988, -1.3143198490142822, -1.359432339668274, -0.8242214322090149, -1.5084598064422607, -0.7073918581008911, -0.6334353685379028, -1.2364475727081299, -1.5476068258285522, -0.6499211192131042, -0.9311622381210327, -0.7378462553024292, -0.5834648013114929, -0.5907914042472839, -0.6551496982574463, -0.41837868094444275, -0.7399864196777344, -0.6700369715690613, -0.8566992282867432, -1.0617194175720215, -0.6340253353118896, -0.8900322318077087, -1.3768409490585327, -0.3818076550960541, -1.5503239631652832, -0.5075929760932922, -1.103035807609558, -0.634310781955719, -1.0954186916351318, -1.2397087812423706, -0.9491733312606812, -0.7038150429725647, 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"t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3800, "cumulative_ddpp_steps": 7600, "wall_sec": 6171.615, "elapsed_sec": 38.946}
{"epoch": 152, "f_star": 0.5923511385917664, "n_oracle_calls": 18972, "epoch_fa_scores": [-0.3826651871204376, -1.3413822650909424, -0.7052850127220154, -0.5182700753211975, -0.28062161803245544, -1.871646761894226, -1.9553380012512207, -2.043943405151367, -0.748848021030426, -0.6138092875480652, -0.8104456663131714, -1.955337643623352, -1.4427300691604614, -0.6087772846221924, -1.148047685623169, -2.043943405151367, -0.9229385852813721, -0.7822113633155823, -0.5161985158920288, -2.0520308017730713, -2.043943405151367, -0.4355643391609192, -0.9977281093597412, -0.9719467163085938, -2.216959238052368, -1.2328603267669678, -0.2472829967737198, -1.6034858226776123, -0.9250021576881409, -0.28868550062179565, -0.8217651844024658, -0.6757968664169312, -1.9004977941513062, -1.8047277927398682, -1.6146581172943115, -1.0386399030685425, -0.9584016799926758, -1.0475311279296875, -1.6416722536087036, -0.24770013988018036, -0.7711877226829529, -1.8714874982833862, -0.645377516746521, 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{"epoch": 155, "f_star": 0.5923511385917664, "n_oracle_calls": 19344, "epoch_fa_scores": [-0.47702541947364807, -0.9148565530776978, -1.0736194849014282, -0.7454927563667297, -0.44310975074768066, -0.7406214475631714, -0.5421223044395447, -0.6040119528770447, -0.8415754437446594, -0.6067042350769043, -0.517855703830719, -0.5870943069458008, -0.41099342703819275, -2.5206708908081055, -0.7861734628677368, -0.7374706268310547, -0.48649728298187256, -0.31884804368019104, -0.8746716976165771, -0.8380987644195557, -0.6248244047164917, -0.828967809677124, -0.615098774433136, -0.8100244998931885, -0.2971235513687134, -0.4611630141735077, -0.38499027490615845, -1.209788203239441, -0.48231393098831177, -0.4554576277732849, -1.0542736053466797, -0.5873881578445435, -0.9011410474777222, -0.6601254343986511, -1.0730926990509033, -1.5489710569381714, -0.6271920800209045, -0.8293259739875793, -0.43714481592178345, -0.5094119310379028, -0.8648431897163391, -0.560267448425293, -0.6076225638389587, 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{"epoch": 156, "f_star": 0.5923511385917664, "n_oracle_calls": 19468, "epoch_fa_scores": [-0.8632446527481079, -1.38479745388031, -1.5411391258239746, -0.8127995729446411, -0.5857231616973877, -1.8662948608398438, -0.6203174591064453, -0.5809177160263062, -2.216958999633789, -1.9282076358795166, -0.3909391760826111, -0.9600057005882263, -0.7377223968505859, -0.9154137372970581, -0.7547997236251831, -0.21497543156147003, -0.8197691440582275, -0.551228940486908, -0.7062913179397583, -0.6768943071365356, -0.6013672947883606, -0.68077152967453, -1.693222165107727, -2.12634539604187, -0.69939124584198, -0.9723798036575317, -0.7116310596466064, 0.030796920880675316, 0.09696609526872635, -0.4757942855358124, -0.7535088658332825, -0.6065853834152222, -0.5812104344367981, -0.842842161655426, -0.09961008280515671, -1.1047923564910889, -0.9311618804931641, -0.80933678150177, -0.9374998211860657, -0.4386774003505707, -1.8327245712280273, -2.216959238052368, -1.554710865020752, -2.216958999633789, 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{"epoch": 160, "f_star": 0.5923511385917664, "n_oracle_calls": 19964, "epoch_fa_scores": [-1.1839200258255005, -1.6819597482681274, -0.49540334939956665, -0.7725544571876526, -0.6651420593261719, -0.49689000844955444, -1.1626838445663452, -0.8634592890739441, -0.5723591446876526, -0.8433622717857361, -1.006317138671875, -1.8069599866867065, -1.928300380706787, -1.0033106803894043, -1.6940802335739136, -1.5362789630889893, -0.7615160942077637, -1.149573802947998, -0.784561812877655, -0.7019949555397034, -1.3761228322982788, -0.5444731712341309, -1.0095640420913696, -1.0008224248886108, -1.576656699180603, -0.442076712846756, -1.7124598026275635, -1.699276328086853, -0.8794081211090088, -0.6874970197677612, -0.7317885160446167, -0.9998781085014343, -0.7609235048294067, -0.8130785822868347, -0.953908383846283, -0.5377197861671448, -0.6543551087379456, -0.5136382579803467, -1.3230481147766113, -0.9280182719230652, -0.972519040107727, -1.1449085474014282, -1.416655421257019, 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"Cc1ccncc1C(=O)Nc1cccc(-c2ccc(Cl)cc2)c1", "Fc1ccc(CNc2cc(-c3ccc(F)cc3)ncn2)cc1"], "t_gen": 34.429, "t_surrogate": 0.0, "t_oracle": 34.429, "t_ddpp": 5.02, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 75, "cumulative_ddpp_steps": 150, "wall_sec": 117.312, "elapsed_sec": 39.448}
{"epoch": 3, "f_star": -0.48048147559165955, "n_oracle_calls": 496, "epoch_fa_scores": [-1.13379967212677, -0.718591570854187, -1.4537732601165771, -1.0630486011505127, -0.9364141821861267, -1.205486536026001, -1.085551381111145, -1.0089205503463745, -0.9767698645591736, -0.9155491590499878, -0.9873552322387695, -1.261979341506958, -1.256531000137329, -0.7628151774406433, -1.1589276790618896, -1.5758713483810425, -1.0324894189834595, -1.5692265033721924, -1.2857478857040405, -0.9942783117294312, -1.1205075979232788, -0.9304209351539612, -0.5733054876327515, -0.8807646036148071, -1.286562442779541, -1.3600683212280273, -1.0049304962158203, -1.0165902376174927, -1.1665871143341064, -1.3264435529708862, -1.1429932117462158, -1.012212872505188, -1.0131614208221436, -1.0909632444381714, -0.9398197531700134, -1.055925965309143, -1.2502578496932983, -0.7714411616325378, -1.1364009380340576, -0.9626955389976501, -1.0654551982879639, -1.4526700973510742, -1.3390262126922607, -1.127778172492981, 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{"epoch": 4, "f_star": -0.48048147559165955, "n_oracle_calls": 620, "epoch_fa_scores": [-1.190476417541504, -1.6643517017364502, -1.2795698642730713, -1.437758207321167, -1.3039876222610474, -1.209390640258789, -1.1396695375442505, -1.372603178024292, -1.5232034921646118, -0.9662549495697021, -1.692734956741333, -1.0608080625534058, -1.396302342414856, -1.0483319759368896, -1.5209845304489136, -0.8785285353660583, -1.0270339250564575, -1.04392671585083, -1.2393813133239746, -1.0653704404830933, -1.2004241943359375, -0.9341405034065247, -1.1906239986419678, -1.1408377885818481, -1.0769121646881104, -0.951409637928009, -0.8868154883384705, -1.1253448724746704, -1.1221983432769775, -1.1053738594055176, -1.022942066192627, -1.4237754344940186, -0.9933304786682129, -1.0504727363586426, -1.145411491394043, -1.1051360368728638, -0.9751489162445068, -1.0125104188919067, -1.008909821510315, -1.0938328504562378, -1.1779499053955078, -1.208771824836731, -1.5269391536712646, -0.923944354057312, 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{"epoch": 5, "f_star": -0.36666783690452576, "n_oracle_calls": 744, "epoch_fa_scores": [-1.1863049268722534, -0.9038404226303101, -0.8384308218955994, -0.9893928170204163, -1.1832927465438843, -0.8090193867683411, -1.0742783546447754, -0.9648525714874268, -1.1439778804779053, -1.2810630798339844, -1.332005262374878, -0.8925202488899231, -1.11685049533844, -1.0154976844787598, -1.127645492553711, -0.9760305285453796, -1.27962064743042, -1.0887452363967896, -0.901140034198761, -0.975255012512207, -0.8860714435577393, -1.5420833826065063, -1.0942021608352661, -1.3654755353927612, -0.6948702931404114, -1.2158925533294678, -1.1859294176101685, -1.4951757192611694, -1.2518633604049683, -0.6985470056533813, -1.4645180702209473, -1.0237795114517212, -0.8695513010025024, -1.142484188079834, -0.8498349189758301, -0.8829476833343506, -1.0114690065383911, -0.8142346739768982, -0.882064700126648, -1.4970238208770752, -0.6419289112091064, -0.7542957067489624, -1.0307607650756836, 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{"epoch": 6, "f_star": -0.36666783690452576, "n_oracle_calls": 868, "epoch_fa_scores": [-1.0222256183624268, -1.6900192499160767, -1.265620231628418, -1.3112618923187256, -1.3185964822769165, -1.0075244903564453, -1.1001183986663818, -0.9604902863502502, -1.6711130142211914, -1.2878062725067139, -1.1806857585906982, -1.0867291688919067, -1.1542954444885254, -1.4208953380584717, -1.2495228052139282, -0.973724365234375, -0.7492936253547668, -0.8986790776252747, -1.482007622718811, -1.5399796962738037, -1.396675944328308, -0.9702286124229431, -0.9774231314659119, -1.3426162004470825, -1.191555142402649, -0.7714523077011108, -0.8738906383514404, -1.1488304138183594, -0.7593244910240173, -1.072539210319519, -0.5729034543037415, -1.0717302560806274, -0.9593324065208435, -1.0943334102630615, -1.1913892030715942, -1.1842570304870605, -1.0781618356704712, -1.2230026721954346, -1.2111059427261353, -1.1726298332214355, -1.3956940174102783, -1.2762765884399414, -1.0207890272140503, 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{"epoch": 9, "f_star": -0.24408383667469025, "n_oracle_calls": 1240, "epoch_fa_scores": [-0.5266491174697876, -1.1679508686065674, -1.516730785369873, -1.2542816400527954, -1.3952864408493042, -0.9232994318008423, -1.0762405395507812, -0.8664669394493103, -0.9880850911140442, -0.9447099566459656, -1.2653682231903076, -1.1993845701217651, -0.7276139259338379, -1.4256377220153809, -1.2976099252700806, -0.3501901626586914, -0.9967906475067139, -0.9244726896286011, -0.823625385761261, -0.5324319005012512, -1.3133825063705444, -1.12367844581604, -1.0900083780288696, -1.0174486637115479, -0.8947937488555908, -0.9221024513244629, -1.1190496683120728, -0.8660387396812439, -1.1192103624343872, -1.0273367166519165, -0.8113046884536743, -1.0081106424331665, -0.907668948173523, -0.7555128931999207, -0.8347813487052917, -1.004125714302063, -1.6241899728775024, -1.2163575887680054, -0.7803223133087158, -1.1096463203430176, -1.1030232906341553, -1.0074920654296875, -1.3149757385253906, 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{"epoch": 10, "f_star": -0.10644611716270447, "n_oracle_calls": 1364, "epoch_fa_scores": [-1.0889461040496826, -0.4370194971561432, -1.298272967338562, -1.3950762748718262, -0.6603260040283203, -1.5118857622146606, -0.8813527822494507, -1.0680586099624634, -0.39241573214530945, -0.8984425067901611, -0.8238639235496521, -0.9450020790100098, -0.9008793234825134, -1.0572137832641602, -1.0706959962844849, -1.2495516538619995, -0.8428459763526917, -1.4616459608078003, -0.7941640615463257, -1.0688910484313965, -1.007681965827942, -1.1083756685256958, -0.9565297365188599, -1.1391397714614868, -1.2993497848510742, -1.021139144897461, -0.8737534880638123, -0.9753650426864624, -1.5893585681915283, -0.8892419934272766, -0.9816743731498718, -0.8892741799354553, -0.7213210463523865, -1.0903620719909668, -1.083449363708496, -0.9815144538879395, -1.3779029846191406, -0.8122949004173279, -0.8684017658233643, -1.1630910634994507, -0.8008183836936951, -1.1033504009246826, -1.3771165609359741, 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{"epoch": 11, "f_star": -0.10644611716270447, "n_oracle_calls": 1488, "epoch_fa_scores": [-0.8792458772659302, -1.2879002094268799, -0.84316486120224, -1.2295668125152588, -0.7392406463623047, -0.9477118253707886, -0.7653630375862122, -1.1604539155960083, -1.1425095796585083, -0.7206941843032837, -0.8635376691818237, -1.3764128684997559, -0.8970669507980347, -1.2763828039169312, -1.037818193435669, -0.9356439709663391, -1.1942033767700195, -1.0892759561538696, -1.1183207035064697, -0.8173655271530151, -0.9961991906166077, -1.053604245185852, -1.4969812631607056, -0.951229453086853, -0.8541512489318848, -1.0657360553741455, -0.9584205746650696, -1.0415918827056885, -1.0636754035949707, -1.0130853652954102, -0.8912914395332336, -1.213316559791565, -0.8447317481040955, -0.5416049957275391, -1.1006910800933838, -0.9319207668304443, -1.185989499092102, -0.9502873420715332, -1.3931424617767334, -1.1164157390594482, -1.1323754787445068, -1.224599003791809, -1.164328932762146, 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{"epoch": 13, "f_star": -0.10644611716270447, "n_oracle_calls": 1736, "epoch_fa_scores": [-1.312454104423523, -0.6274943351745605, -0.6531363725662231, -1.4968016147613525, -0.7549362182617188, -1.5573395490646362, -1.124376654624939, -1.2353616952896118, -0.5779731273651123, -1.5860860347747803, -1.5185532569885254, -1.149034857749939, -0.8249878883361816, -1.3556591272354126, -1.5200095176696777, -0.8206712603569031, -1.0469996929168701, -0.970272958278656, -1.4784021377563477, -1.2833034992218018, -0.7235418558120728, -0.6843076348304749, -1.084354281425476, -0.6021567583084106, -0.7096220850944519, -1.0691808462142944, -0.6465513110160828, -0.7277306318283081, -1.2315305471420288, -1.101017713546753, -0.9363646507263184, -1.2431163787841797, -0.7952842712402344, -1.4472814798355103, -1.119377851486206, -0.4945782423019409, -0.5540345907211304, -0.9602631330490112, -0.9581002593040466, -1.1190592050552368, -0.7166134119033813, -1.0761152505874634, -1.3865692615509033, 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{"epoch": 18, "f_star": -0.10644611716270447, "n_oracle_calls": 2356, "epoch_fa_scores": [-0.8005448579788208, -1.0220471620559692, -0.8845017552375793, -0.7078230381011963, -0.9372380375862122, -1.6392074823379517, -0.7691904306411743, -0.8958732485771179, -0.8456071019172668, -1.5918982028961182, -1.0713627338409424, -0.8927731513977051, -1.227293848991394, -1.0357091426849365, -0.7916033267974854, -1.3395670652389526, -1.1115235090255737, -1.1068536043167114, -1.2060924768447876, -0.5995212197303772, -1.038557529449463, -0.8811357617378235, -0.9291091561317444, -1.540012240409851, -0.796247661113739, -1.039027214050293, -1.5737969875335693, -1.1739108562469482, -1.2044028043746948, -0.7906903028488159, -0.7291335463523865, -0.9071897864341736, -1.039222240447998, -0.8756585717201233, -1.0400474071502686, -0.9315553903579712, -0.865425169467926, -0.6939947605133057, -1.243769645690918, -1.5211517810821533, -1.0889877080917358, -0.5321680903434753, -0.8649261593818665, 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{"epoch": 19, "f_star": -0.10644611716270447, "n_oracle_calls": 2480, "epoch_fa_scores": [-0.6498530507087708, -0.8195046186447144, -0.8036901354789734, -1.194085717201233, -0.46431899070739746, -1.4646612405776978, -0.9861329793930054, -0.8619948625564575, -1.1486647129058838, -1.0054353475570679, -1.2109862565994263, -1.3062480688095093, -1.042305588722229, -0.8257902264595032, -0.7315419912338257, -1.1511465311050415, -1.5217233896255493, -1.3988053798675537, -0.8264312148094177, -0.7536152601242065, -1.126823902130127, -0.8337952494621277, -1.101292371749878, -1.1368980407714844, -0.6884823441505432, -1.051252007484436, -0.8977004885673523, -1.106925129890442, -0.8071547746658325, -0.7912642359733582, -0.8406105637550354, -1.2125016450881958, -1.3016116619110107, -0.9953623414039612, -1.450347900390625, -1.4543064832687378, -0.8848615288734436, -1.0372854471206665, -1.1286247968673706, -1.106900930404663, -0.7990645170211792, -0.7141447067260742, -0.7775624394416809, 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{"epoch": 22, "f_star": -0.10644611716270447, "n_oracle_calls": 2852, "epoch_fa_scores": [-1.0288158655166626, -1.1257672309875488, -0.9280015230178833, -0.6714277267456055, -1.071178674697876, -1.1887701749801636, -1.025750994682312, -0.5248184204101562, -0.9932584166526794, -1.076690912246704, -1.0200247764587402, -1.0461969375610352, -0.9975073933601379, -0.6821386218070984, -1.2413725852966309, -1.2913340330123901, -0.8423073291778564, -0.9182005524635315, -0.8109937310218811, -0.5743635296821594, -0.8836839199066162, -0.7143967151641846, -1.2612327337265015, -1.2106319665908813, -1.2805044651031494, -0.8511782884597778, -1.0360894203186035, -1.0827422142028809, -0.9182437658309937, -0.799197793006897, -1.0023053884506226, -0.8104779124259949, -0.6104061603546143, -0.851274847984314, -0.9367014169692993, -1.356423258781433, -0.7500556111335754, -1.3090695142745972, -1.9593640565872192, -1.147438406944275, -0.931441068649292, -0.8878793716430664, -0.8947569727897644, 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"O=C(c1c[nH+]c2ccc(Br)cn12)N1CCC[C@@H]1CC1CC1", "Oc1ccc(-c2cnc(NCc3ccc(Cl)cc3)nn2)cc1"], "t_gen": 33.592, "t_surrogate": 0.0, "t_oracle": 33.592, "t_ddpp": 4.119, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 600, "cumulative_ddpp_steps": 1200, "wall_sec": 944.499, "elapsed_sec": 37.712}
{"epoch": 24, "f_star": -0.10644611716270447, "n_oracle_calls": 3100, "epoch_fa_scores": [-0.6132175922393799, -1.3487457036972046, -0.3226650655269623, -1.3889586925506592, -1.4762734174728394, -1.274330735206604, -1.312414526939392, -1.0699241161346436, -1.028824806213379, -0.6466440558433533, -0.913059651851654, -0.5555130243301392, -1.3049029111862183, -0.615213930606842, -1.065718173980713, -0.5466716885566711, -0.6285524368286133, -1.1472980976104736, -0.6953008770942688, -1.1267586946487427, -0.9415690898895264, -0.8215314149856567, -0.6045757532119751, -0.9468086361885071, -0.5428407192230225, -0.766240656375885, -1.2279624938964844, -0.9789056181907654, -0.9654836654663086, -0.8810116052627563, -0.5626740455627441, -0.949749231338501, -1.5467655658721924, -1.0106611251831055, -0.49446675181388855, -0.7407959699630737, -0.7118505239486694, -0.55877685546875, -1.2590996026992798, -0.6531800627708435, -0.7426959872245789, -0.6214091777801514, -0.2967633605003357, 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{"epoch": 27, "f_star": -0.10644611716270447, "n_oracle_calls": 3472, "epoch_fa_scores": [-0.7763549089431763, -0.8761962652206421, -0.917510449886322, -0.9478968381881714, -0.5149586796760559, -1.2203081846237183, -0.8910823464393616, -1.0219804048538208, -0.8303393125534058, -1.0573893785476685, -1.1071690320968628, -1.5668976306915283, -0.9486996531486511, -0.7783361673355103, -0.8216298222541809, -1.3995312452316284, -0.379151314496994, -0.6257849335670471, -0.8297862410545349, -0.49169301986694336, -0.7129877805709839, -0.8747187256813049, -0.9040889143943787, -0.6408876180648804, -0.8391313552856445, -0.6822450757026672, -0.8313266634941101, -0.5621687769889832, -0.9444422125816345, -0.8313249945640564, -0.8952739834785461, -0.8178998231887817, -0.9644373059272766, -0.8837587237358093, -1.2464683055877686, -0.6616828441619873, -1.3225188255310059, -1.2583507299423218, -1.059653401374817, -1.5233266353607178, -0.8984858393669128, -0.41463330388069153, -0.9774158596992493, 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{"epoch": 28, "f_star": -0.10644611716270447, "n_oracle_calls": 3596, "epoch_fa_scores": [-0.8580153584480286, -1.3766188621520996, -0.8284947872161865, -1.1253852844238281, -1.57393217086792, -0.6987359523773193, -1.0027347803115845, -0.9759270548820496, -1.5331815481185913, -0.7842799425125122, -0.3382703959941864, -0.5860886573791504, -0.5766093730926514, -0.6049160957336426, -0.8644343018531799, -1.0146642923355103, -1.1111050844192505, -1.2428630590438843, -1.050750732421875, -0.9243341088294983, -1.1372082233428955, -0.8511273860931396, -0.9383483529090881, -1.13490891456604, -0.6417922377586365, -0.8529275059700012, -0.6479819416999817, -0.8509021997451782, -0.6794394850730896, -0.6582940220832825, -0.5027084946632385, -0.6634251475334167, -0.7365071773529053, -0.7814512252807617, -0.9908317923545837, -1.1950621604919434, -0.47933927178382874, -0.5745915174484253, -0.7857335209846497, -1.0436835289001465, -0.8880338072776794, -0.5459342002868652, -1.0781471729278564, 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"O=C(O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1", "C[C@H]1C[NH+](C)CCN1C(=O)Nc1ccc(-c2ccccc2)cc1", "Cc1ccc(C(=O)NCc2nn(C)c3ccccc23)nc1", "Cn1c(C(C)(C)C)cnc1C(=O)Nc1ccc(Cl)c(Cl)c1"], "t_gen": 34.28, "t_surrogate": 0.0, "t_oracle": 34.28, "t_ddpp": 4.26, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 725, "cumulative_ddpp_steps": 1450, "wall_sec": 1137.35, "elapsed_sec": 38.54}
{"epoch": 29, "f_star": -0.10644611716270447, "n_oracle_calls": 3720, "epoch_fa_scores": [-1.1543151140213013, -0.613612949848175, -0.9027807712554932, -0.9304467439651489, -0.9398967027664185, -0.8558686971664429, -0.6992008686065674, -1.1602216958999634, -1.4512978792190552, -0.9351480007171631, -1.5865123271942139, -0.9833251237869263, -1.7424718141555786, -0.7146671414375305, -1.239766001701355, -0.8911600112915039, -0.6703690886497498, -0.8534573912620544, -1.396634817123413, -0.8964412212371826, -1.4953901767730713, -1.1333706378936768, -0.7836989164352417, -0.26937878131866455, -0.8955057859420776, -0.6160658597946167, -0.8359453082084656, -1.230149507522583, -0.6387016177177429, -0.9035611152648926, -0.9508876204490662, -0.7458561658859253, -1.418488621711731, -0.9675378799438477, -1.7986249923706055, -0.7831879258155823, -0.9029358625411987, -1.42914617061615, -0.7082417607307434, -0.41142943501472473, -0.5153096914291382, -0.6189972162246704, -0.7118908166885376, 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{"epoch": 34, "f_star": 0.050452034920454025, "n_oracle_calls": 4340, "epoch_fa_scores": [-0.9205197691917419, -1.066146731376648, -1.7046623229980469, -1.0445435047149658, -1.0736979246139526, -0.33556506037712097, -0.9554101824760437, -0.9170963764190674, -0.915662944316864, -1.1875296831130981, -1.35621178150177, -1.088236689567566, -0.464656263589859, -1.1266686916351318, -0.5924937725067139, -1.4297733306884766, -1.1874487400054932, -1.3750466108322144, -0.7283125519752502, -1.3717533349990845, -1.0042343139648438, -1.1093019247055054, -1.2048949003219604, -0.9702793955802917, -1.1059644222259521, -1.0817041397094727, -1.0072215795516968, -1.0769082307815552, -1.2018972635269165, -1.4865747690200806, -1.025132179260254, -0.9071338772773743, -1.220297932624817, -1.0455187559127808, -0.9489155411720276, -0.9358546137809753, -1.0282891988754272, -0.8784433603286743, -1.0126373767852783, -1.2512145042419434, -1.0832408666610718, -2.0145387649536133, -0.8030597567558289, 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{"epoch": 35, "f_star": 0.050452034920454025, "n_oracle_calls": 4464, "epoch_fa_scores": [-1.103154182434082, -1.5158439874649048, -1.1991710662841797, -0.6176289916038513, -0.8819704055786133, -0.7784040570259094, -1.123698115348816, -0.9258007407188416, -0.2533797323703766, -0.8116500377655029, -1.006303310394287, -0.7221031188964844, -1.5477371215820312, -0.6184213161468506, -0.41301873326301575, -0.6389954090118408, -0.8526611924171448, -0.971767008304596, -0.7738491296768188, -0.8340266346931458, -0.8425548076629639, -0.4452837407588959, -0.5284300446510315, -0.5493510961532593, -0.7803139686584473, -0.6773973703384399, -1.5948679447174072, -1.1819037199020386, -0.5945751070976257, -0.8403143882751465, -0.9067403674125671, -0.8418147563934326, -0.38288256525993347, -0.7584025263786316, -0.7406331896781921, -0.3619406521320343, -0.7809526920318604, -0.7752254009246826, -1.0340776443481445, -0.7046604752540588, -0.8148095011711121, -0.8616562485694885, -0.3012997508049011, 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{"epoch": 39, "f_star": 0.1178571879863739, "n_oracle_calls": 4960, "epoch_fa_scores": [-1.0147032737731934, -1.0144788026809692, -0.990408182144165, -0.8400012254714966, -0.8226627111434937, -0.9277089834213257, -0.3453168272972107, -0.7284840941429138, -0.7749881744384766, -0.9105049967765808, -0.7655236124992371, -1.1300904750823975, -1.3773635625839233, -1.0704013109207153, -0.7236480116844177, -1.3418004512786865, -0.7243973612785339, -1.4267449378967285, -0.8448822498321533, -0.30109384655952454, -0.5778994560241699, -0.8552557826042175, -0.09034238755702972, -0.5606249570846558, -0.7209974527359009, -1.1277072429656982, -1.4127817153930664, -0.516842782497406, -0.9001926779747009, -0.7533348202705383, -1.2644420862197876, -1.5429184436798096, -0.8041207194328308, -0.8460642099380493, -0.8103097081184387, -1.0732747316360474, -0.9496257901191711, -0.7865497469902039, -1.5733728408813477, -1.1458227634429932, -0.9616624116897583, -0.9051200151443481, -0.576375424861908, 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"Fc1ccc(Cc2nc(Cc3ccc(Cl)cc3Cl)no2)cc1", "Cc1nnc(N2CC[C@@H](NC(=O)c3ccc(N)cc3)C2)s1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "C[C@H]1CN(Cc2ccccc2)CC[NH+]1Cc1cccc(F)c1", "Fc1ccc(CN2CCN(Cc3ccc(I)cc3)CC2)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1F", "CN1CCCc2cc(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21", "CSc1ccc(C(=O)NC[C@H](O)C2CCCCC2)cc1", "Clc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(CSc1ncc(Cl)s1)N1CCC[C@@H](c2nn[n-]n2)C1", "Cn1c(C(=O)NC[C@@H](CO)C(C)(C)C)nc2ccccc21", "Cc1ccc(C(=O)N[C@@H](C)c2ccc(Cl)c(F)c2)c(Cl)c1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nnnn2c1", "COc1ccc(NC(=O)CCc2ccc(F)cc2)nc1Cl", "CCCC(=O)N(C)C1CCN(C(=O)c2ccc(Cl)cc2)CC1", "CSc1nnc(-c2ccc(Cl)c(Cl)c2)n1C[C@H]1CCCOC1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc2nonc2c1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nc2ccccc2s1", "O=C(NCCCc1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1", "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2s1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nncn2c1", "CC(=O)N1CCCC(NC(=O)c2ccc(Cl)c(Cl)c2)C1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)on1", "Cn1cc(-c2nc(NC(=O)c3ccc(Cl)cc3)n[nH]2)cn1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "O=C(CSc1ncccc1Cl)N1CCN(c2ncccn2)CC1", "Cc1ccc(CN2CCN(c3ncc([N+](=O)[O-])cn3)CC2)cc1C"], "t_gen": 34.303, "t_surrogate": 0.0, "t_oracle": 34.303, "t_ddpp": 4.334, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1250, "cumulative_ddpp_steps": 2500, "wall_sec": 1993.303, "elapsed_sec": 38.637}
{"epoch": 50, "f_star": 0.1178571879863739, "n_oracle_calls": 6324, "epoch_fa_scores": [-0.9821168184280396, -0.8036190271377563, -0.7220171093940735, -0.2308250367641449, -0.9843876957893372, -1.5086791515350342, -0.8159462213516235, -0.7083628177642822, -1.3196831941604614, -1.1089444160461426, -0.9973726868629456, -0.6590890884399414, -0.9333394765853882, -0.7026894688606262, -0.7486967444419861, -0.8795788288116455, -0.8155125379562378, -1.2676132917404175, -0.7266414165496826, -0.636724591255188, -0.7027629017829895, -0.9343909025192261, -1.2094321250915527, -0.9769220948219299, -0.7576981782913208, -0.7385683655738831, -0.9229345917701721, -0.9071570038795471, -1.136281132698059, -1.0559403896331787, -0.8285813331604004, -0.9498641490936279, -0.9077316522598267, -0.9240227341651917, -1.005251407623291, -1.5596615076065063, -0.41459763050079346, -0.8021767735481262, -0.8524609208106995, -1.388468623161316, -0.8986219167709351, -0.9873895049095154, -0.5388620495796204, 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"COc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)nn1"], "t_gen": 34.489, "t_surrogate": 0.0, "t_oracle": 34.489, "t_ddpp": 4.051, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1275, "cumulative_ddpp_steps": 2550, "wall_sec": 2031.842, "elapsed_sec": 38.539}
{"epoch": 51, "f_star": 0.1178571879863739, "n_oracle_calls": 6448, "epoch_fa_scores": [-0.8066860437393188, -0.8185850977897644, -0.7488561868667603, -0.7469892501831055, -0.5799630880355835, -0.841153621673584, -0.7193573117256165, -0.6261368989944458, -0.7850360870361328, -0.726993203163147, -0.798478364944458, -0.41952383518218994, -0.4593546688556671, -0.3705902099609375, -0.6230096817016602, -0.7996164560317993, -1.0814917087554932, -1.0980114936828613, -0.9082173705101013, -1.0171687602996826, -0.5387054085731506, -0.6971068382263184, -0.14135277271270752, -0.9879481196403503, -0.7702358961105347, -0.7893764972686768, -1.3167070150375366, -0.9874902367591858, -0.38096266984939575, -1.7779184579849243, -1.4788992404937744, -1.0045987367630005, -0.7248926162719727, -0.7771249413490295, -0.6982620358467102, -1.5344713926315308, -0.6179990768432617, -0.1329079270362854, -0.44906115531921387, -0.8337759971618652, -0.6430959701538086, -1.2119102478027344, -0.6286165714263916, 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0.0, "t_oracle": 34.008, "t_ddpp": 4.144, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1300, "cumulative_ddpp_steps": 2600, "wall_sec": 2069.995, "elapsed_sec": 38.152}
{"epoch": 52, "f_star": 0.1178571879863739, "n_oracle_calls": 6572, "epoch_fa_scores": [-1.3441429138183594, -0.3418624997138977, -0.7208103537559509, -0.8673002123832703, -0.6406018137931824, -0.6264014840126038, -0.8125290870666504, -0.8452431559562683, -0.7490689754486084, -1.2863978147506714, -0.49519479274749756, -0.5707663297653198, -1.0694667100906372, -0.7747480273246765, -0.7332136034965515, -0.7852815985679626, -0.6110026836395264, -0.8358564972877502, -0.9009630084037781, -0.8784739375114441, -0.5329261422157288, -0.6684186458587646, -0.06862569600343704, -0.8983827233314514, -1.1051794290542603, -0.7739614844322205, -0.7407011389732361, -0.9223531484603882, -1.13729727268219, -0.5489309430122375, -0.9958681464195251, -0.6303565502166748, -0.703927755355835, -1.3907724618911743, -0.853373110294342, -0.7442259192466736, -0.29337379336357117, -0.7063663005828857, -0.8847585320472717, -0.72114497423172, -0.717850387096405, -1.2465604543685913, -1.2252399921417236, 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{"epoch": 57, "f_star": 0.2775374948978424, "n_oracle_calls": 7192, "epoch_fa_scores": [-0.8007375001907349, -0.7988414168357849, -0.9057250022888184, -0.8922240734100342, -0.6414393186569214, -1.1143531799316406, -0.5326752662658691, -1.2947267293930054, -0.5140039324760437, -0.9403464198112488, -0.7044004201889038, -0.46789029240608215, -0.8295660018920898, -0.9830290079116821, -0.9538466930389404, -0.8674787878990173, -1.476063847541809, -1.40610671043396, -0.7375502586364746, -0.7460492253303528, -1.549155354499817, -0.8199950456619263, -0.6572862863540649, -0.7242722511291504, -0.9686278104782104, -0.9895396828651428, -0.051708661019802094, -0.719182014465332, -0.7349135875701904, -0.9344015717506409, -0.9369775652885437, -0.6571431756019592, -0.6719987988471985, -0.6469700336456299, -0.8433635830879211, -0.820902407169342, -1.7242339849472046, -0.3635489344596863, -0.6725954413414001, -0.8619915843009949, -0.6436840295791626, -1.005301594734192, -0.6905360221862793, 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{"epoch": 58, "f_star": 0.2775374948978424, "n_oracle_calls": 7316, "epoch_fa_scores": [-1.0108379125595093, -0.6836227774620056, -0.7942016124725342, -1.6545279026031494, -0.7915497422218323, -1.3643771409988403, -0.5676316618919373, -0.9173880219459534, -0.840013861656189, -0.3202561140060425, -0.31308865547180176, -1.9135093688964844, -1.2664642333984375, -0.568128228187561, -0.16035720705986023, -0.35880210995674133, -0.5299355387687683, -0.16119329631328583, -0.7301614880561829, -0.6366927623748779, -0.7450876832008362, -0.7970114946365356, -1.6883060932159424, -1.5219149589538574, -0.81380295753479, -0.7270250916481018, -0.5148316621780396, -1.5817755460739136, -0.5658173561096191, -0.9939630627632141, -0.8564596176147461, -0.31862056255340576, -0.40356820821762085, -0.6356914639472961, -1.401564359664917, -1.4593393802642822, -0.4266728162765503, -0.07181787490844727, -1.5298147201538086, -1.063377022743225, -2.5206708908081055, -0.5372601747512817, -0.8366641998291016, 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"Clc1ccc(CNc2ncnc(-c3ccc(Cl)cc3)n2)cc1", "CC(C)(C)c1cc(Cl)cnc1NCc1ccc(F)cc1", "O=C(Nc1nccc(Cl)c1Cl)N1CCN(c2ccccc2)CC1", "O=C(c1nnn(Cc2ccccc2)n1)N1CCCC2NCCC21", "Cn1nc(-c2ccccc2)cc1CNc1ccc(Cl)cc1Cl", "COCc1ccc(NCc2ccc(Cl)cc2Cl)cc1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1cccc(Br)c1", "Clc1ccc(-c2noc(C[NH+]3CCC(C4CC4)CC3)n2)cc1", "Cc1cc(Br)ccc1NC(=O)c1nnn(-c2ccccc2)c1C", "CC(C)[C@@H](C(=O)NCc1cccc(I)c1)c1ccccc1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccs2)CC1", "Clc1ccc(-c2nnc(-c3nn(-c4ccccc4)c4ccccc34)o2)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Cn1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "O=CNc1ccc(F)cc1", "O=C(Nc1cccc(Cl)c1)c1ccccn1", "O=C(NCc1nc2ccc(Cl)cc2s1)c1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)cc1)C(=O)c1ccc(Br)cc1", "O=C(c1ccc(F)cc1Cl)N1CC[C@@H](c2ccccc2)C1", "Oc1cc(CN2CC[NH+](Cc3ccccc3)CC2)ccc1Cl", "c1cc2c(cc1CNc1ccc(-c3nn[n-]n3)cc1)OCO2", "O=C(NCc1ccc(Cl)cn1)c1cc2ccc(Cl)cc2s1", "O=C(Nc1nc(-c2ccccc2)ns1)c1cc2ccccc2s1", "O=C(Nc1noc(-c2ccccc2)n1)C1CC1C1CCCCC1", "Cc1cccnc1NC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccccc2Cl)CC1", "O=C(Nc1cccc(F)c1)N1CC(c2ccc(Cl)cc2)C1", "CCc1c(CN2CCN(C)CC2)nnn1-c1ccc(Cl)cc1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1", "O=C(Nc1nnc(-c2cccs2)s1)c1ccc(Cl)c(Cl)c1", "Cc1cc(-c2nc(-c3ccc(Cl)c(F)c3)no2)n(-c2ccccc2)n1", "Clc1ccc(-c2nc(-c3noc(-c4ccc(Cl)c(Cl)c4)n3)no2)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nc[nH]c2c1", "Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1C", "Clc1ccc(Cc2nc3ncc(-c4ccc(Cl)c(Cl)c4)cc3[nH]2)cc1", "O=S(=O)(c1ccc(Cl)s1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1", "CCc1nc(C(=O)N2CCCN(c3ccc(Cl)cc3)CC2)cs1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1cccc(Cl)c1", "CC(C)c1cnc(Nc2ncc(-c3ccc(Cl)cc3)s2)nn1", "C[C@H](c1ccc(Cl)cc1)c1nnc(Cc2ccc(Cl)cc2)o1", "CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccc(Cl)cc1", "Fc1ccc(-c2nc3c(o2)C[NH+](Cc2ccc(Cl)c(Cl)c2)CC3)cc1", "O=C(c1ccc(Cl)cc1)N1CCN(c2nc3ccccc3s2)C(=O)C1", "Cc1nc2ccccc2n1[C@@H]1CCCN(C(=O)c2ccc(F)cc2)CC1", "O=S(=O)(c1ccc(Br)s1)N1CCN(Cc2ccc(Cl)cc2)CC1", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1", "NC(=O)N1CCC[C@@H](NC(=O)c2ccc(Cl)c(Cl)c2)C1", "Clc1ccc(CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)cc1", "C[NH+]1CCN(c2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1"], "t_gen": 33.196, "t_surrogate": 0.0, "t_oracle": 33.196, "t_ddpp": 4.122, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1575, "cumulative_ddpp_steps": 3150, "wall_sec": 2489.168, "elapsed_sec": 37.318}
{"epoch": 63, "f_star": 0.2775374948978424, "n_oracle_calls": 7936, "epoch_fa_scores": [-1.7612968683242798, -1.69389009475708, -1.763700008392334, -1.780181646347046, -1.8228782415390015, -0.6409061551094055, -1.6815146207809448, -1.953589677810669, -1.9582464694976807, -1.7853630781173706, -1.4090702533721924, -1.8180251121520996, -1.8399603366851807, -2.0285823345184326, -2.0878283977508545, -1.8553954362869263, -1.754060983657837, -1.849303126335144, -1.7783739566802979, -1.2984223365783691, -1.3857793807983398, -1.8618319034576416, -1.6784918308258057, -2.0240070819854736, -2.278487205505371, -1.6175298690795898, -1.68546724319458, -1.6784896850585938, -1.806727647781372, -1.67162024974823, -1.809207797050476, -1.936668872833252, -1.7878096103668213, -1.3803012371063232, -2.037169933319092, -1.9597105979919434, -1.7729954719543457, -0.9907061457633972, -1.864903450012207, -1.7234300374984741, -1.3641706705093384, -1.6727041006088257, -1.7407406568527222, -1.880142092704773, 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-1.8946566581726074, -1.700456142425537, -0.9690159559249878, -1.7325525283813477, -1.7532739639282227, -0.9076519012451172, -1.6558589935302734, -1.9429384469985962, -0.8476788997650146, -1.7462910413742065, -1.780673861503601, -1.9178602695465088, -1.5136620998382568, -1.851851224899292, -1.7392584085464478, -1.2518093585968018, -1.8205187320709229, -1.7355519533157349, -1.7609797716140747, -1.7027307748794556, -1.7067937850952148, -1.564083218574524, -1.314469575881958, -1.66138756275177, -1.749554991722107, -1.7813568115234375, -2.043943405151367, -1.1391570568084717, -1.3790949583053589, -1.8521116971969604, -1.6331721544265747, -1.9192605018615723], "epoch_fa_smiles": ["Sc1nc2ccccc2s1", "c1ccc(-n2ncc3ccccc32)cc1", "O=C(C1CCCCC1)N1CC[NH2+]CC1", "O=Cc1c(Cl)cccc1Cl", "Nc1ccc2cccnc2c1", "CC(C)Cc1nnc(-c2noc(Cc3ccc(Cl)cc3)n2)s1", "O=C(C1CCC1)N1CC[C@H](C2CC2)C1", "C1C[C@@H]2CNCC[NH+]2C1", "c1ccc(-c2ncon2)cc1", "Nc1cccc(-c2ccccn2)c1", "Clc1ccc(-c2nnco2)cc1Cl", "c1cnc(N2CCNCC2)nc1", "Cc1ccc(-c2ncno2)cc1", "Nc1nncs1", "O=Cc1ccccc1", "O=Cc1ccc2[nH]ncc2c1", "Cn1cc(N2CC[C@@H](N)C2)cn1", "CC(C)(C)C(=O)N1CCCC1", "Oc1ccc(Cl)cc1Cl", "Clc1ccc(Cc2nc(-c3cccnc3)no2)cc1", "Cn1cnnc1-c1ccc(Cc2ncon2)cc1", "CC(=O)N1CCNC[C@@H]1C", "Clc1ccc(-c2nncs2)cc1", "Cc1cc(C=O)no1", "C1C[NH2+]C1", "Cc1nc2cc(C=O)ccc2s1", "NC(=O)c1ccc2c(c1)CCCN2", "Clc1ccc(-c2nncs2)cc1", "Cc1ccc(C(=O)N2CCCC2)cc1", "Clc1ccc(-c2csnn2)cc1", "Cc1cccc(N2CCCC2)n1", "c1ccc(N2CCCC2)cc1", "Nc1nsc2ccccc12", "Cc1nc(S)nc2ccccc12", "CCNc1ccccc1", "c1ccc(-n2cnnc2)cc1", "Cc1nc(-c2ccc(N)cc2)no1", "CCc1nsc(NC(=O)Nc2ccc(Cl)nc2)n1", "c1ccc(-c2nn[n-]n2)cc1", "Cc1nnc(N2CCCC2)s1", "O=Cc1ncc(Cl)cc1C(=O)N1CCCC1", "CNC(=O)c1ccc(F)cc1F", "Nc1ccc(Cl)c(Cl)c1", "O=c1[nH]ncc2ccccc12", "NC[C@H](O)c1ccc(Cl)cc1", "FC(F)(Cl)c1ccccc1", "Cc1cccc(-c2nnc(N(C)[C@@H]3CCCc4sccc43)[nH]2)c1", "Cc1ccccc1C", "O=[SH](=O)c1cccc(Cl)c1", "O=[SH](=O)c1cccc(Cl)c1", "Clc1ccc(C[NH+]2CCNCC2)cc1", "Cc1nnc(CN=C(O)C2CCCNC2)s1", "CCC(C)CO[C@@H]1CCNC1", "CC(C)(C)C(=O)N1CCN([C@H]2CC[NH2+]C2)CC1", "Cc1cnc(C(C)[NH+]2CCNCC2)s1", "Nc1nc(-c2ccccc2Cl)cs1", "Cc1ccc(-c2noc(C(=O)c3ccccc3)n2)cc1", "CC(C(=O)Nc1ccccc1)N1CCN(C)CC1", "CC(=O)[C@@](C)(N=C(C)O)c1ccccc1", "C[NH+]1CCCC[C@]2(CC[NH2+]C2)C1", "c1ccc2nc([C@@H]3CCCN3)ncc2c1", "Nc1nsc2ccccc12", "Cc1ccnc2ccccc12", "C[C@@H](Cc1nnc(-c2ccccc2)o1)c1ccccc1Cl", "Cn1nnnc1-c1ccc(-c2ncon2)cc1", "Nc1ncnc(-c2ccccc2)n1", "COc1ccc(C=O)cc1N", "c1csc([C@@H]2CCCO2)n1", "Clc1ccc([C@H]2CCCN2)cc1", "Clc1ccccc1-c1nc[nH]n1", "c1cnc(N2CCCC2)cn1", "O=Cc1cc(Cl)ccc1N1CCCC1", "Clc1cccc(-c2nncs2)c1", "Clc1ccc(-c2ncno2)cc1", "OC(Cn1cnc2ccccc21)=NCCCc1ccccc1", "Clc1ccccc1", "Clc1cccc(-c2nncs2)c1", "Clc1cccc(C2CCCC2)c1", "Clc1ccc(-c2nncs2)c(Cl)c1", "C[C@H]1C[C@H]([NH3+])C[C@@H](c2ccccc2)C1", "Clc1ccc(-c2nncs2)cc1", "CCC(O)NC(C)(C)C", "O=CC(=O)NCCC1CC2(CCC2)C1", "c1ncc(N2CC[NH+](CC3CCCC3)CC2)cn1", "c1ccc(-c2ccncn2)cc1", "O=C1CCCN1Cc1ccc(Cl)cc1", "Nc1nc(-c2ccccc2Cl)cs1", "c1noc(-c2ccc(-c3nn[n-]n3)nc2)n1", 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"t_ddpp": 4.523, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1600, "cumulative_ddpp_steps": 3200, "wall_sec": 2524.973, "elapsed_sec": 35.805}
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{"epoch": 66, "f_star": 0.2775374948978424, "n_oracle_calls": 8308, "epoch_fa_scores": [-1.023380160331726, -0.8577576875686646, -0.9040474891662598, -0.8029663562774658, -1.8372880220413208, -1.7853494882583618, -1.8025479316711426, -1.2924039363861084, -1.6643682718276978, -1.9113529920578003, -1.6538792848587036, -1.836384892463684, -0.9982279539108276, -0.879072368144989, -1.690739393234253, -2.043943405151367, -1.6207239627838135, -0.8329205513000488, -2.215959072113037, -1.2052394151687622, -1.8488309383392334, -1.9790257215499878, -1.240940809249878, -0.955545961856842, -1.850989580154419, -1.086227536201477, -0.5146257281303406, -1.8981469869613647, -1.6078215837478638, -0.6182481050491333, -2.04394268989563, -1.5033094882965088, -1.5408272743225098, -1.1764923334121704, -1.5184308290481567, -2.140800714492798, -1.8203445672988892, -1.6155481338500977, -1.6673177480697632, -1.7517004013061523, -0.4012393653392792, -1.474717378616333, -1.6121882200241089, -1.9800004959106445, 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"Cc1sc(NC(=O)c2ccc(Cl)cc2)nc1-c1nn[n-]n1", "O=C(NCc1ccc(Cl)cc1)c1nc2cc(Cl)ccc2s1"], "t_gen": 32.95, "t_surrogate": 0.0, "t_oracle": 32.95, "t_ddpp": 3.996, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1850, "cumulative_ddpp_steps": 3700, "wall_sec": 2917.623, "elapsed_sec": 36.946}
{"epoch": 74, "f_star": 0.859262228012085, "n_oracle_calls": 9300, "epoch_fa_scores": [-0.6864564418792725, -1.5211119651794434, -0.8739572763442993, -0.7280582785606384, -1.8578312397003174, -2.0439436435699463, -1.7407443523406982, -1.871487021446228, 0.17054855823516846, -1.1998616456985474, -0.9320302605628967, -0.9517952799797058, -0.7689675092697144, -1.194191813468933, -0.8115447759628296, -1.8165160417556763, -1.411039113998413, -2.3292365074157715, -1.857826590538025, -0.5447575449943542, -1.2594993114471436, -0.8520787358283997, -1.857826828956604, -1.767764925956726, -1.9363545179367065, -1.9350430965423584, 0.39005929231643677, -1.2558355331420898, -1.749808430671692, -1.8578271865844727, -0.6946026086807251, -1.1685154438018799, 0.03396821394562721, -2.0650205612182617, -1.391979694366455, -1.9578455686569214, -1.999948501586914, -0.7930878400802612, -0.09943125396966934, -0.9683260321617126, -1.2800449132919312, -1.8926688432693481, -1.4427613019943237, 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{"epoch": 75, "f_star": 0.859262228012085, "n_oracle_calls": 9424, "epoch_fa_scores": [-0.710666298866272, -0.8695134520530701, -0.912865936756134, -1.113544225692749, -0.6947209239006042, -1.193149447441101, -0.2521306276321411, -1.0573842525482178, -1.6525707244873047, -0.5609251260757446, -1.0673387050628662, -0.6908149719238281, -0.7072960734367371, -1.0598880052566528, -1.6969273090362549, -0.8835130929946899, -0.7449171543121338, -1.150476336479187, -0.8235580325126648, -0.17448973655700684, -1.1706445217132568, -0.6616193652153015, -0.6772894859313965, -0.37190598249435425, -1.105137825012207, -0.2236676961183548, -1.132983922958374, -0.7326478958129883, -1.1086879968643188, -0.8447452187538147, -0.8688126802444458, -1.0423657894134521, -0.37935328483581543, 0.056674081832170486, -0.8805155158042908, -0.2928403317928314, -0.65414959192276, -1.065359115600586, -0.1611795276403427, -0.40737441182136536, -0.6048213839530945, -0.298103004693985, -0.17986242473125458, 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{"epoch": 78, "f_star": 0.859262228012085, "n_oracle_calls": 9796, "epoch_fa_scores": [-0.7605705857276917, -1.0465006828308105, -1.0445235967636108, -1.80351722240448, -1.3239222764968872, -0.7124989032745361, -0.7579981088638306, -0.6133832335472107, -0.9819262027740479, -0.5304301977157593, -0.645953893661499, -0.887283205986023, -1.4264460802078247, -0.45122942328453064, -0.8144232630729675, -0.7565680742263794, -0.6025872230529785, -0.692687451839447, -1.6138222217559814, -0.8104968070983887, -0.9352971315383911, -1.0897176265716553, -0.9306273460388184, -1.383009433746338, -1.8882911205291748, -0.7823314070701599, -1.2333521842956543, -1.1555918455123901, -1.4880359172821045, -0.6093598008155823, -0.9098769426345825, -1.3429772853851318, -1.2551382780075073, -1.281510829925537, -0.6309981942176819, -0.8605703711509705, -0.6913931369781494, -0.9870936870574951, -1.3027955293655396, -0.9710602760314941, -0.9157143831253052, -0.9244298338890076, -1.0029926300048828, 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{"epoch": 79, "f_star": 0.859262228012085, "n_oracle_calls": 9920, "epoch_fa_scores": [-0.7925232648849487, -0.9794729948043823, -0.7772698402404785, -1.0176059007644653, -1.178324580192566, -0.6008686423301697, -0.8258601427078247, -1.1592700481414795, -0.8104761838912964, -0.7834140062332153, -0.9017543196678162, -0.8981997966766357, -0.8728051781654358, -1.3872907161712646, -0.7371357083320618, -0.6254298090934753, -0.8414198160171509, -1.3655955791473389, -0.7459968328475952, -0.8215038776397705, -1.9363536834716797, -0.8376125693321228, -1.03959321975708, -0.913817822933197, -1.1472104787826538, -0.6244842410087585, -0.8057233691215515, -0.8675516843795776, -1.8374559879302979, -0.8387139439582825, -0.9054254293441772, -1.012497067451477, -0.7891903519630432, -0.6431361436843872, -1.3087376356124878, -1.0295263528823853, -0.9785013198852539, -1.377197265625, -1.023743748664856, -0.7778171300888062, -0.3975144326686859, -0.5761686563491821, -1.3081134557724, -0.8985288739204407, 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"t_oracle": 34.026, "t_ddpp": 4.293, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2075, "cumulative_ddpp_steps": 4150, "wall_sec": 3271.982, "elapsed_sec": 38.319}
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{"epoch": 84, "f_star": 0.859262228012085, "n_oracle_calls": 10540, "epoch_fa_scores": [-1.3358910083770752, -0.6615122556686401, -1.1880700588226318, -0.5999243259429932, -0.3324029743671417, -0.9512462019920349, -1.084764003753662, -1.7662670612335205, -0.8453817367553711, -0.39407026767730713, 0.12060084193944931, -2.0478341579437256, -0.8729544281959534, -0.9954558610916138, 0.07241424173116684, -1.6009985208511353, -0.0927376002073288, -0.82425856590271, -0.4534493684768677, -0.9475768804550171, -0.29107466340065, -1.0194242000579834, -0.5089960098266602, -0.9330732822418213, -0.9655611515045166, -1.4515610933303833, -0.6051161885261536, -0.5275189280509949, -0.8781111836433411, -0.7984490394592285, -0.6499665975570679, -0.4493075907230377, -1.9130420684814453, -2.216959238052368, -1.494178056716919, -0.4921405613422394, -0.7093123197555542, -0.800635576248169, -0.6851862072944641, -0.8195109963417053, -1.1049590110778809, -1.1140397787094116, -0.638045608997345, 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{"epoch": 85, "f_star": 0.859262228012085, "n_oracle_calls": 10664, "epoch_fa_scores": [-1.0872926712036133, -1.0276914834976196, -1.1913124322891235, -1.0739275217056274, -0.6632300019264221, -0.96885746717453, -0.6895158290863037, -0.8458048105239868, -0.9044754505157471, -1.055371642112732, -0.5513347387313843, -0.8904115557670593, -0.6398470401763916, -0.9015886187553406, -0.7488574981689453, -1.5962923765182495, -1.3660093545913696, -1.202325463294983, -0.786327064037323, -0.8626970648765564, -0.8195878863334656, -1.4056811332702637, -1.1727614402770996, -5.0, -0.323173463344574, -1.3547526597976685, -0.36929360032081604, -0.6876111030578613, -0.740695059299469, -0.9424725770950317, -0.5580712556838989, -1.4645766019821167, -0.7873106002807617, -1.4322154521942139, -0.910252571105957, -0.4081675410270691, -1.230025053024292, -0.8774495124816895, -1.3824633359909058, -0.739848256111145, -1.3859928846359253, -0.5568692088127136, -0.8638157248497009, -0.5149855613708496, 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{"epoch": 89, "f_star": 0.859262228012085, "n_oracle_calls": 11160, "epoch_fa_scores": [-1.548750400543213, -1.8092477321624756, -1.7892717123031616, -0.7435961365699768, -0.8810982704162598, -0.45600101351737976, -0.7024111151695251, -0.7518707513809204, -1.832090973854065, -0.6958551406860352, -1.992734432220459, -2.1814465522766113, -1.791782259941101, -1.8682712316513062, -1.6132397651672363, -1.9112886190414429, -1.3038955926895142, -1.7932626008987427, -1.1901178359985352, -1.0045363903045654, -0.9845390915870667, -1.1545599699020386, -0.9867058992385864, -2.034064531326294, -0.26087918877601624, 0.2065831422805786, -0.6607988476753235, 0.21361811459064484, 0.12900564074516296, -1.6791832447052002, -0.363641619682312, 0.1258852779865265, -1.992734432220459, -1.9543817043304443, -0.5327325463294983, -0.6975921988487244, -1.3926692008972168, 0.20808938145637512, -0.7352411150932312, -0.8648619055747986, -1.108138918876648, -1.1890356540679932, -1.1452453136444092, 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{"epoch": 90, "f_star": 0.859262228012085, "n_oracle_calls": 11284, "epoch_fa_scores": [-0.815186619758606, -1.4484344720840454, -0.9919862747192383, -0.9155081510543823, -0.8795409202575684, -0.4448447525501251, -1.0962069034576416, -0.8542829751968384, -1.690948486328125, -0.5252330899238586, -1.2652913331985474, -0.697584331035614, -0.13449698686599731, -0.913547694683075, -1.7948637008666992, -1.7852799892425537, -0.9205068945884705, -1.2693662643432617, -0.858468770980835, -0.7686756253242493, -1.6222220659255981, -1.354966640472412, -1.0068172216415405, -0.7236088514328003, -0.8031607270240784, -0.8942729830741882, -0.848907470703125, -0.43496325612068176, -0.7613856196403503, -0.34585389494895935, -0.6069526672363281, -0.8251884579658508, -1.1348680257797241, -0.8421563506126404, -1.8851768970489502, -0.9156914949417114, -1.1832478046417236, -0.6162818670272827, -0.7683596611022949, -2.0136759281158447, -1.544285774230957, -0.6961557269096375, -0.3589831292629242, 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{"epoch": 91, "f_star": 0.859262228012085, "n_oracle_calls": 11408, "epoch_fa_scores": [-1.03058660030365, -1.9499715566635132, -1.0750863552093506, -0.4641120433807373, -0.9651874303817749, -0.6371467113494873, -1.4441734552383423, -1.6899478435516357, -0.8762791156768799, -0.8925937414169312, -0.8353620171546936, -0.8563371896743774, -1.971604824066162, -1.8109134435653687, -0.9166196584701538, -1.9602800607681274, -0.8316165804862976, -0.805936872959137, -0.8945597410202026, -0.4642329216003418, -1.8284454345703125, -1.0853978395462036, -1.2745424509048462, -0.9484374523162842, -0.7181223630905151, -1.0330685377120972, -2.5206708908081055, -0.6782605648040771, -2.2692711353302, -0.983276903629303, -1.9261693954467773, -1.3142473697662354, -0.5961393713951111, -0.6456590294837952, -0.6398156881332397, -0.8058323264122009, -0.5609404444694519, -1.1135060787200928, -0.9303996562957764, -0.7992873191833496, -0.6422927379608154, -1.9521918296813965, -0.8662211894989014, 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{"epoch": 92, "f_star": 0.859262228012085, "n_oracle_calls": 11532, "epoch_fa_scores": [-0.17919981479644775, -0.8258257508277893, -0.4646342992782593, -0.873396635055542, -0.47998300194740295, -0.2180989533662796, -0.8207359313964844, -1.7003580331802368, -0.44423434138298035, -0.8676287531852722, -0.9634953737258911, -1.1128997802734375, -0.893491804599762, -1.6755046844482422, -0.7631382942199707, -1.0257513523101807, -0.7872208952903748, -0.8026243448257446, -1.1764518022537231, -2.0494394302368164, -0.8304364681243896, -0.7364117503166199, -0.47985053062438965, -0.66844642162323, -0.5950336456298828, -1.0110859870910645, -0.680686891078949, -0.4563808739185333, -0.5318199396133423, -1.7848700284957886, -0.9373576641082764, -1.3153666257858276, -0.6552821397781372, -1.167502999305725, -0.5372451543807983, -0.6952560544013977, -0.9894006848335266, -0.9637933373451233, -1.2771161794662476, -0.84645015001297, -1.0913969278335571, -0.9363312721252441, -0.9392300844192505, 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"Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccc(Cl)cc2Cl)cc1"], "t_gen": 34.377, "t_surrogate": 0.0, "t_oracle": 34.377, "t_ddpp": 4.012, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2325, "cumulative_ddpp_steps": 4650, "wall_sec": 3672.693, "elapsed_sec": 38.389}
{"epoch": 93, "f_star": 0.859262228012085, "n_oracle_calls": 11656, "epoch_fa_scores": [-1.381414771080017, -0.6000655889511108, -1.912353515625, -1.1558071374893188, -0.41490378975868225, -0.6349353194236755, -0.5940872430801392, -0.8046581745147705, -0.5833303928375244, -0.825995922088623, -0.7488564848899841, -0.6681351065635681, -0.46228814125061035, -1.0700372457504272, -0.9340718984603882, -0.9585738182067871, -1.6918857097625732, -0.9272565245628357, -0.8132997751235962, -0.22824937105178833, -1.241263508796692, -0.42693644762039185, -1.5612168312072754, -0.9240063428878784, -0.894593358039856, -1.4185550212860107, -0.8373644351959229, -0.6220405697822571, -0.8289230465888977, -0.7967773079872131, -1.2356432676315308, -0.8578958511352539, -0.9291099905967712, -0.502613365650177, -1.6341086626052856, -0.6905047297477722, -0.9914546608924866, -1.8726049661636353, -0.33047205209732056, -1.0114822387695312, -0.6598807573318481, -0.6037682294845581, -0.9783241152763367, 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"n_valid": 124, "cumulative_diffusion_passes": 2350, "cumulative_ddpp_steps": 4700, "wall_sec": 3710.415, "elapsed_sec": 37.722}
{"epoch": 94, "f_star": 0.859262228012085, "n_oracle_calls": 11780, "epoch_fa_scores": [-0.8032069802284241, -1.2352101802825928, -1.0724674463272095, -0.7637881636619568, -1.1081780195236206, -0.78033047914505, -1.6915026903152466, -0.7068890333175659, -1.0926151275634766, -0.6366574168205261, -0.6744905710220337, -0.6916101574897766, -1.040808081626892, -0.8225074410438538, -0.7223964929580688, -1.1037920713424683, -0.7772849798202515, -0.7588909864425659, -0.8327956199645996, -0.3738871216773987, -1.3257114887237549, -0.5941084027290344, -1.3623580932617188, -0.9407979249954224, -1.086623191833496, -0.7635111212730408, -0.8040665984153748, -0.8285415172576904, -0.6884329319000244, -0.540405809879303, -0.6053751111030579, -0.5641223788261414, -0.4699207842350006, -0.6982519030570984, -0.6216236352920532, -0.8007416129112244, -0.47858694195747375, -0.856971800327301, -0.6277466416358948, -0.9749178886413574, -0.6944372653961182, -0.7353044748306274, -0.8992741703987122, 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{"epoch": 98, "f_star": 0.859262228012085, "n_oracle_calls": 12276, "epoch_fa_scores": [-1.8613461256027222, -1.0634628534317017, -0.8632258176803589, -0.5687494277954102, -0.8088811039924622, -0.4688483774662018, -0.6536154747009277, -0.7676652073860168, -0.9730073809623718, -0.7035208940505981, -0.7370991110801697, -0.4068829417228699, -0.7119848728179932, -0.7195441126823425, -0.8740556836128235, -0.7820901274681091, -2.216958999633789, -1.0326553583145142, -0.720795750617981, -0.5920254588127136, -0.881983757019043, -0.3192325532436371, -0.7896384596824646, -0.6921538710594177, -0.8497421741485596, -0.5630933046340942, -1.7713508605957031, -1.6159553527832031, -0.3555372953414917, -1.9419195652008057, -0.9153993129730225, -0.3487062454223633, -1.5289517641067505, -1.7988988161087036, -0.5470857620239258, -0.5825051665306091, -0.587774932384491, -0.38685327768325806, -1.843742847442627, -0.7895073890686035, -0.4520742893218994, -0.8146575689315796, -0.3660450875759125, 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"n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2475, "cumulative_ddpp_steps": 4950, "wall_sec": 3900.613, "elapsed_sec": 36.892}
{"epoch": 99, "f_star": 0.859262228012085, "n_oracle_calls": 12400, "epoch_fa_scores": [-0.9228708744049072, -0.3574899435043335, -0.5629035234451294, -1.0762968063354492, -0.8702308535575867, -0.799216628074646, -0.43341419100761414, -0.45850229263305664, -0.7049072980880737, -1.1132864952087402, -0.9658083319664001, -0.8245195150375366, -0.8785524964332581, -0.2786524295806885, -1.234138011932373, -1.07414972782135, -1.2018918991088867, -0.7941669821739197, -0.6867616772651672, -0.643838107585907, -0.9313352704048157, -0.7006694674491882, -0.7668062448501587, -1.0700411796569824, -0.9396237134933472, -1.026329755783081, -0.7880768775939941, -0.5065150260925293, -0.43679875135421753, -1.5789711475372314, -1.1752125024795532, -1.102791666984558, -0.7226856350898743, -1.1142879724502563, -0.3228224217891693, -0.34610533714294434, -0.6496570110321045, -0.35425451397895813, -0.7522379755973816, -1.1348004341125488, -1.0532692670822144, -0.7969627380371094, -1.2367281913757324, 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{"epoch": 102, "f_star": 0.859262228012085, "n_oracle_calls": 12772, "epoch_fa_scores": [-1.8691166639328003, -1.0506551265716553, -1.0629953145980835, -0.4472615718841553, -1.14335298538208, -2.043943405151367, -0.8499183654785156, -0.9092200994491577, -0.9893947839736938, -0.9769725799560547, -1.3607301712036133, -0.7474566102027893, -1.0914918184280396, -0.8546696901321411, -0.46485012769699097, -1.248093605041504, -1.0426304340362549, -1.3645011186599731, -0.7721505165100098, -0.8898653984069824, -0.9113094806671143, -0.8641278147697449, -1.8443450927734375, -1.0981720685958862, -0.798370361328125, -1.4307618141174316, -0.7691317796707153, -0.5417824387550354, -0.5470314025878906, -0.8068932294845581, -1.857826828956604, -0.7753811478614807, -1.1886106729507446, -1.3547849655151367, -0.4594212472438812, -0.6890532374382019, -1.0646294355392456, -1.094900131225586, -0.8996554017066956, -0.6556673049926758, -0.4584803581237793, -0.8059680461883545, -0.8708862662315369, 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25, "n_valid": 124, "cumulative_diffusion_passes": 2575, "cumulative_ddpp_steps": 5150, "wall_sec": 4053.602, "elapsed_sec": 38.028}
{"epoch": 103, "f_star": 0.859262228012085, "n_oracle_calls": 12896, "epoch_fa_scores": [-0.3358451724052429, -0.376919686794281, -0.6012594699859619, -0.8673714399337769, -0.8771504163742065, -0.41801297664642334, -1.8542288541793823, -1.7784111499786377, -0.6492714285850525, -1.264141321182251, -1.1161463260650635, -0.7925946712493896, -1.0973318815231323, -0.7751479744911194, -0.9100012183189392, -0.48972031474113464, -1.220527172088623, -0.9572447538375854, -0.6288850903511047, -0.4572306275367737, -0.9829360246658325, -0.9315621852874756, -1.0610722303390503, -0.9919218420982361, -1.8018672466278076, -1.1681406497955322, -0.25105521082878113, -0.4787389039993286, -0.6291677951812744, -0.6755528450012207, -0.9421657919883728, -0.8227461576461792, -0.8673412203788757, -0.7982982397079468, -1.1008806228637695, -0.5926631093025208, -0.8216410875320435, -0.8651185631752014, -0.5664699673652649, -1.1221662759780884, -1.9517478942871094, -2.043943166732788, -0.5513579845428467, 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"cumulative_diffusion_passes": 2650, "cumulative_ddpp_steps": 5300, "wall_sec": 4165.973, "elapsed_sec": 37.45}
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"O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl", "O=C(CCOc1ccc(Cl)cc1)Nc1ccc(Cl)cc1Cl", "C[C@@H]1CN(C)CC[NH+]1CC(=O)NCc1ccc(Cl)cc1Cl", "COC(=O)N1CCN(C(=O)Cc2nsc3ccccc23)CC1", "CCn1cc(C(=O)N2CCN(C(C)=O)CC2)c2ccccc21", "Oc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(CNc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1Cl", "O=C(Cc1ccc(F)c(Cl)c1)NCc1ccc(Cl)cc1Cl", "Cc1nnsc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "C[NH+]1CCN(c2nnc(SCc3ccc(Cl)cc3Cl)s2)CC1", "SCc1ccc(Cl)cc1Cl", "Cn1nccc1C(=O)NC1CCN(c2ccc(Cl)cc2Cl)CC1", "CC(C)c1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cn1", "CC(C)(C)[NH+]1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "Cc1nnc(C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)cc1Cl)c1c(Cl)cc(Cl)cc1Cl", "O=C(N[C@H]1CCCC[C@@H]1C(F)(F)F)c1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)cc1Cl)c1cc(O)c(Cl)cc1Cl", "Cc1oncc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "Clc1ccc(-c2nc(CNc3ccc(Cl)cc3Cl)no2)cc1", "O=S(=O)(c1ccc(F)cc1)N1CC[NH+](Cc2ccc(Cl)cc2Cl)CC1", "O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)cc(Cl)c1[O-]", "O=C(NCc1cc(Cl)ccc1Cl)N1CCC2(CCCC2)C1", "O=C(Cc1ccc(Cl)cc1Cl)NCc1ccc(Cl)cc1Cl", "O=C(Cc1ccc(F)cc1Cl)NCc1ccc(Cl)cc1Cl", "C[C@@H]1CN(C)CCN(C(=O)NCc2ccc(Cl)cc2Cl)C1", "Cc1nnc(C[NH+]2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1", "Cc1nnsc1NC(=O)N1CCN(c2ccc(Cl)cc2Cl)CC1", "Cc1ccc(-c2nnc(C(=O)Nc3ccc(Cl)cc3Cl)s2)cc1", "O=C(c1ccc(Cl)cc1Cl)N1CCN(c2nc3ccc(Cl)cc3s2)CC1", "Nc1cc(C[NH2+]Cc2ccc(Cl)cc2Cl)c2ccccc2n1", "Cc1nnc(CN2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1", "O=C(Nc1ncccn1)N1CCN(c2ccc(Cl)cc2Cl)CC1", "C[C@H]([NH2+]Cc1ccc(Cl)cc1Cl)C(=O)N1CC[NH+](C)CC1", "COc1cc(Cl)cnc1NC(=O)Cc1ccc(Cl)cc1Cl", "Clc1ccc(CSc2noc(-c3ccc(Cl)cc3Cl)n2)cc1", "O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "Clc1ccc(OCc2noc(-c3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(NCc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1", "C[NH+]1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1", "CC[C@@H](C)C(=O)NCc1nnc(-c2ccc(Cl)cc2Cl)s1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)o2)cc1"], "t_gen": 33.676, "t_surrogate": 0.0, "t_oracle": 33.676, "t_ddpp": 4.062, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2675, "cumulative_ddpp_steps": 5350, "wall_sec": 4203.712, "elapsed_sec": 37.738}
{"epoch": 107, "f_star": 0.859262228012085, "n_oracle_calls": 13392, "epoch_fa_scores": [-1.6220999956130981, -0.5630074739456177, -0.15535540878772736, -1.11318039894104, -0.6739768981933594, -0.963799774646759, -1.5657802820205688, -1.5565310716629028, -0.6032696962356567, -0.6343342661857605, -0.8110272884368896, -0.9821815490722656, -0.8937460780143738, -1.336424469947815, -1.0459582805633545, -5.0, -0.42208585143089294, -0.8074705600738525, -0.5770306587219238, -1.2288873195648193, -1.139405608177185, -0.713454008102417, -0.6165487170219421, -1.220613956451416, -1.1915303468704224, -0.22734731435775757, -0.5037493705749512, -0.649622917175293, -1.0502350330352783, -1.1182218790054321, -0.6806434392929077, -0.7298470735549927, -0.7863167524337769, -0.9378523230552673, -0.6349325180053711, -0.8772174119949341, -0.4554581046104431, -0.5642564296722412, -0.9363337159156799, -1.023171067237854, -1.2633905410766602, -0.765384316444397, -0.8433613777160645, -0.7706356644630432, 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{"epoch": 108, "f_star": 0.859262228012085, "n_oracle_calls": 13516, "epoch_fa_scores": [-0.9900892972946167, -0.7911326885223389, -2.043943166732788, 0.05717238038778305, -0.593428909778595, -1.2622162103652954, -1.6022802591323853, -0.8662122488021851, -1.038696050643921, -1.3127565383911133, -1.0024638175964355, -0.6908753514289856, -1.9996756315231323, -1.226233959197998, -1.9442763328552246, -1.8160827159881592, -1.1652110815048218, -0.6346258521080017, -1.5137135982513428, -1.0787941217422485, -0.5970131158828735, -0.8417654037475586, -1.2060788869857788, -0.6644608378410339, -0.6764810681343079, -0.9605953693389893, -1.2530326843261719, -2.12404727935791, -1.64995276927948, -1.9294610023498535, -0.4724787175655365, -0.8116741180419922, -1.721818447113037, -1.996878981590271, -0.7862452864646912, -0.5538040399551392, -0.976970911026001, -0.8086833357810974, -1.6102800369262695, -0.586347222328186, -1.8153856992721558, -2.216958999633789, -0.6803063154220581, -0.8651776909828186, 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{"epoch": 112, "f_star": 0.859262228012085, "n_oracle_calls": 14012, "epoch_fa_scores": [-1.0791840553283691, -1.2984012365341187, -0.788723349571228, -0.5116168260574341, -1.35111403465271, -1.1170059442520142, -1.7241480350494385, -0.7234262228012085, -0.7879144549369812, -0.7838042378425598, -1.1062270402908325, -0.753123939037323, -0.8442906141281128, -0.26688694953918457, -1.123466968536377, -0.7073792815208435, -0.8795443177223206, -0.36037468910217285, -1.2957946062088013, -0.7424187064170837, -0.8078694939613342, -1.0655064582824707, -0.8411375284194946, -0.6861348748207092, -0.9179808497428894, -1.35270094871521, -1.4833035469055176, -1.000452995300293, -1.7050098180770874, -0.8812513947486877, -0.8337967395782471, -1.10406494140625, -0.7541831135749817, -0.6711289286613464, -0.8055796027183533, -0.9021210074424744, -0.7919773459434509, -0.363430917263031, -0.9318776726722717, -0.6661314368247986, -0.36015814542770386, -0.6909195780754089, -1.2169852256774902, 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"cumulative_ddpp_steps": 5800, "wall_sec": 4547.25, "elapsed_sec": 36.474}
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"c1ccc(-n2cnnc2-c2c[nH]c3ccccc23)cc1", "O=C(CN1CCc2ccccc21)NCc1ccc(Cl)nn1", "Cc1ncc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "O=C(C[NH+]1CCN(c2ncccn2)CC1)Nc1cccc(Cl)c1", "Oc1ccccc1", "OCc1ccccc1", "Cc1cc(N2CCC[C@@H](NC(=O)c3ccc(Cl)cc3)C2)ncn1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nccnc1NC(=O)N1CCO[C@@H](c2ccc(Cl)cc2)C1", "O=C(c1ccc(Cl)cc1)N1CCNCC1", "Clc1cccc(Cl)c1", "c1ccc(-c2nc(C3CC[NH+](Cc4ccncc4)CC3)no2)cc1", "CC(C)c1noc(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)n1", "O=C(c1ccc(Cl)cc1)N1CCN(CCC2CCCCC2)CC1", "Sc1ccc(Cl)cc1", "Cc1ccccc1", "CC(Cc1cnc2ccccc2n1)NC(=O)[C@@H]1CCCc2ccccc21", "CC(=O)Nc1ccc(C(=O)N2CCCc3ccccc32)cn1", "c1ccc(-c2nnc(Cc3nccnc3-c3ccccc3)o2)cc1", "Clc1ccc(NCc2ccccn2)cc1Cl", "O=C(Nc1ncc(Cl)cc1Cl)C1(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccn(-c2ccc(Cl)cc2)n1)N1CC[C@@H](O)C1", "Clc1cc(Cl)c(Cl)cc1Cl", "c1ccccc1", "Oc1ccc(-c2ccccc2)cc1", "c1ccc(-c2ccccc2)cc1", "S=c1[nH]nc(S)s1", "CC1CCN(C(=O)c2ccccc2)CC1", "Sc1ccccc1", "O=C(Nc1ccccc1)C1CC=CCC1", "CC(C)c1ccc(Nc2nc(-c3ccc(Cl)cn3)ns2)cc1", "c1cnc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "O=C(COc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1Cl", "O=C(Nc1ncccc1F)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(c1ccccc1Cl)N1CCN(Cc2ccc(Cl)cc2)CC1", "c1ccc2ccccc2c1", "Cc1ccccc1Cc1c[nH]c2ccccc12", "Clc1ccc(CN2CCN(Cc3ccc(Cl)nc3)CC2)cc1", "Cc1noc(C)c1NC(=O)c1ccc(-c2nn[n-]n2)cc1", "O=c1[nH]cccc1C(O)=Nc1ccccc1Cl", "CNC(=O)c1ccc(Cl)cc1", "O=C([C-]1C[C@@H]1c1ccccc1)N1CCN(c2ccccc2)CC1", "O=C(Nc1nc(-c2ccccc2)nc(I)c1Cl)c1ccccc1", "O=S1(=O)c2ccc(c(F)c2)-n2nnnc21", "Clc1ccc(NCc2ccc(-n3nnc4ccccc43)nc2)cc1", "Clc1ccc(N2CCCCC2)c(Cl)c1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nsc2ncccc12", "Cn1c(NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1csc(-c2ccc(NC(=O)[C@@H]3CCCNC3=O)cc2)n1", "Cc1ccc(C(=O)Nc2ccc(-c3nnc(S)n3C)cc2)cc1", "FC(F)(F)c1ccc(-c2nnc(-c3c[nH]c4cc(Cl)ccc34)o2)cc1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)s2)cc1", "Cc1ccc(Cl)cc1", "Clc1ccc(NCc2ccc(-c3ccc(Cl)cc3)cc2)cc1", "CC(C)n1c(-c2ccc(Cl)cc2)nnc1N1CCC[C@@](C)(C#N)C1", "COc1ccc(C[NH+]2CCN(c3nnc(C)s3)[C@H](C)C2)cc1", "Cc1nsc(C(=O)Nc2cccc(-c3n[nH]c(C)n3)c2)n1", "Cc1nc2ccc(CNC(=O)c3ccc(Cl)cc3)cc2[nH]1", "Clc1ccc(C[NH+]2CCN(Cc3ncc(Br)cn3)CC2)cc1", "CCOc1ccc(NC(=O)Cc2nnns2)cc1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "Cc1nc(C(=O)Nc2ccc(-c3nnc(C)s3)nc2)cs1", "O=C(NCc1nsc2ccc(O)cc12)c1ccc(I)cc1", "CN(C)c1ccc(C(=O)N[C@H]2[CH-][CH-]S(=O)(=O)[CH-]2)cc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(N[C@H]1C[C@@H](c2ccc(Cl)cc2)C1)c1ccc(O)cc1", "Clc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(C[NH+]2CCO[C@H](Nc3ccc(Cl)cc3)C2)cc1", "Cc1nc(-c2cnc(NCc3ccc(Cl)cc3)nn2)c(C)s1", "[NH3+][C@@H]1CCN(c2ccc(NC(=O)c3ncc(Cl)s3)cc2)C1", "O=C(Nc1nc2ccccc2s1)c1ccccc1", "C[C@@H]1CSCCN1c1ccc(NC(=O)c2ccc(Cl)cc2)cn1", "O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1", "Oc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)nc1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1ccc(F)cc1Cl)N1CCC(c2ccccn2)CC1", "COc1cc(C(=O)N2CCN(c3ncccn3)CC2)ccc1Cl", "CC(=O)N1CCNCC1", "c1ccc(C2CCCN2)cc1", "Cn1nnnc1NC(=O)C1CCN(c2ccc(Cl)cc2)C1", "O=C(N[C@@H]1CCO[C@@H](c2ccccc2Cl)C1)c1ccc(Cl)cc1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1ccnc2[nH]nnc12", "C[C@H](Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1", "Cc1csc(C(=O)Nc2ccc(-c3nnc(C)o3)cc2)n1", "Nc1ccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)cn1", "Cc1nnc([C@@H]2C[C@@H](C)CN2C(=O)Nc2ncccn2)s1", "O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1ncccn1", "c1ccc(-c2nnc(CN3CC[NH+](C4CCCCC4)CC3)s2)cc1", "C[C@H]1C[NH+](Cc2ccc(Cl)cc2)CCN1Cc1ccccn1"], "t_gen": 33.858, "t_surrogate": 0.0, "t_oracle": 33.858, "t_ddpp": 4.11, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3000, "cumulative_ddpp_steps": 6000, "wall_sec": 4701.779, "elapsed_sec": 37.968}
{"epoch": 120, "f_star": 0.859262228012085, "n_oracle_calls": 15004, "epoch_fa_scores": [-1.3918215036392212, -0.2768062651157379, -0.9188187718391418, -0.7863413095474243, -0.7009938955307007, -0.641907811164856, -0.5723327994346619, -0.7515071630477905, -1.9995474815368652, -1.0067768096923828, -2.0699756145477295, -0.8488994240760803, -1.2615430355072021, -0.4577271342277527, -0.9272350668907166, -1.5821864604949951, -0.8292702436447144, -1.3109971284866333, -1.0080325603485107, -0.5310350656509399, -1.701013445854187, -1.2059191465377808, -1.0981446504592896, -0.6557318568229675, -0.24442268908023834, -0.44876736402511597, -1.1789023876190186, -0.760440468788147, -1.113551139831543, -0.5831058025360107, -1.196748971939087, -1.3782312870025635, -2.1263439655303955, -0.8246544599533081, -0.6454771757125854, -0.8164850473403931, -0.7858129739761353, -0.9406959414482117, -0.7686036825180054, -0.6281343102455139, -0.6654109954833984, -0.4985816776752472, -0.6773451566696167, 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-0.7399986386299133, -0.851366400718689, -0.5042495131492615, -1.1672462224960327, -0.5410497188568115, -0.8341992497444153, -0.6286807060241699, -0.39310744404792786, -0.9628840684890747, -1.794240117073059, -0.9623659253120422, -0.8952910304069519, -0.8019527196884155, -0.8724000453948975, -2.014538288116455, -0.8925535678863525, -0.7366218566894531, -1.7934157848358154, -0.38673534989356995, -0.7644248008728027, -0.5681578516960144, -1.3952475786209106, -1.779510259628296, -1.9147045612335205, -0.7824678421020508, -0.5187888145446777, -0.8579127788543701, -1.4450029134750366, -0.6289740800857544, -0.7792297005653381, -0.45250508189201355, -0.7488601207733154, -0.6290874481201172, -1.3713464736938477], "epoch_fa_smiles": ["Clc1ccc(C[NH+]2CCNCC2)cc1Cl", "Fc1ccc(C(F)(F)F)cc1-c1noc(-c2nc3ccccc3s2)n1", "O=S(=O)(N[C@@H]1CCN(c2ccccc2)C1)c1ccc(Cl)c(Cl)c1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nnc2ccccn12", "C[C@@H]1CCCN(C(=O)Cc2nnc(Cc3ccccc3F)s2)C1", "Cc1nnc(-c2ccc(Cl)cc2)n1SCc1ccccc1Cl", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "Cn1cc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)cn1", "NC(=O)c1ccccc1", "CC(C)C1CCN(C(=O)[C-]2CCC(c3ccccc3)CC2)CC1", "NCc1ccccc1", "CC(C)c1nnc(S)n1Cc1ccccc1-c1ccccc1", "O=C(NC[C@@H]1CCC[NH+]1CCCF)c1ccccc1Cl", "Cc1ccc(C(=O)Nc2nc(C)n(-c3ccc(Cl)cc3)n2)nn1", "CC[C@H](C)C(=O)Nc1ccc(-c2nnc(C(C)C)s2)cc1", "NC(=O)c1ccc(-c2nn[n-]n2)cc1", "O=C(c1ccc(Cl)nc1Cl)N1CCN(Cc2ccccc2)CC1", "O=C(NC1CCC(c2ccccc2)CC1)C1CC(F)(F)C1", "C[C@@H](C(=O)NCC[NH+]1CCOCC1)c1ccc(Cl)c(Cl)c1", "CCn1c(SCCc2ccc(Cl)c(Cl)c2)nc2ccccc21", "O=[SH](=O)c1cc(Cl)ccc1Cl", "CC[C@H](O)C(=O)NS(=O)(=O)c1ccc(Cl)cc1Cl", "C[C@](O)(CNC(=O)c1ccc(Cl)nc1)c1ccc(Cl)cc1", "O=C(Nc1cccc(-c2nn[n-]n2)c1)c1ccnc2[nH]nnc12", "O=S(=O)(Nc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1Cl", "Clc1ccc(-n2nnnc2NCc2ccc(Cl)c(Cl)c2)cc1", "O=C(Cc1ccc(F)cn1)NC[C@@H](O)c1ccc(Cl)cc1", "Cc1ccc(C(=O)N[C@H]2CCC[C@@H](c3cccc(Cl)c3)C2)nn1", "C[C@H]1Cc2cc(CNC(=O)c3ccc(Cl)cc3)ccc2O1", "Clc1ccc(Sc2nnc(Cc3ccccc3Cl)o2)cc1Cl", 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"cumulative_diffusion_passes": 3025, "cumulative_ddpp_steps": 6050, "wall_sec": 4739.262, "elapsed_sec": 37.482}
{"epoch": 121, "f_star": 0.859262228012085, "n_oracle_calls": 15128, "epoch_fa_scores": [-0.5251525640487671, -0.8354872465133667, -0.5936347842216492, -0.9707322716712952, -0.7223052978515625, -0.9801365733146667, -0.5912235975265503, -0.9166148900985718, -0.8581702709197998, -0.9962937831878662, -0.7277196645736694, -0.5183042287826538, -0.6856819987297058, -0.7190926671028137, -0.619858980178833, -1.3785831928253174, -0.7841848134994507, -0.5610826015472412, -1.1030863523483276, -1.2665376663208008, -0.2592439651489258, -0.7736310362815857, -0.7330774664878845, -0.6299428939819336, -0.9051997065544128, -0.7109602689743042, -0.7355304956436157, -1.332693099975586, -0.9609121084213257, -0.7597516179084778, -1.1071746349334717, -0.5203692317008972, -0.9125062823295593, -0.11668882519006729, -0.6836780309677124, -0.3138451874256134, -0.7318927049636841, -0.9363620281219482, -0.9728227853775024, -0.7525877952575684, -0.8205708265304565, -1.325392723083496, -0.9162024259567261, 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{"epoch": 125, "f_star": 0.859262228012085, "n_oracle_calls": 15624, "epoch_fa_scores": [-1.072839617729187, -0.926060676574707, -0.3347443640232086, -0.37058576941490173, -0.5373786687850952, -2.014662742614746, -0.5070638060569763, -0.7023046016693115, -0.9541382789611816, -0.4554200768470764, -0.8538153767585754, -0.855753481388092, -0.5557579398155212, -0.421171098947525, -1.1855565309524536, -0.9558780193328857, -0.8929185271263123, -1.0650999546051025, -1.7647414207458496, -1.1735159158706665, -0.2744929790496826, -0.43008944392204285, -0.5722401142120361, -0.7787773013114929, -1.25714111328125, -0.31646206974983215, -0.7141218185424805, -1.3985631465911865, -0.9288765788078308, -1.8310762643814087, -1.4013136625289917, -0.9963576197624207, -0.8611052632331848, -0.971709132194519, -1.5163393020629883, -1.0218069553375244, -1.828235387802124, -1.2388103008270264, -2.1280057430267334, -1.8578264713287354, -1.7215474843978882, -1.5020049810409546, -0.788577675819397, 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"t_oracle": 34.615, "t_ddpp": 4.026, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3150, "cumulative_ddpp_steps": 6300, "wall_sec": 4932.35, "elapsed_sec": 38.641}
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{"epoch": 129, "f_star": 0.859262228012085, "n_oracle_calls": 16120, "epoch_fa_scores": [-1.0729438066482544, -0.7280822396278381, -0.7488706707954407, -0.867104709148407, -1.9619172811508179, -0.5079492330551147, -0.9081742167472839, -0.7183826565742493, -0.6021928787231445, -0.9433892965316772, -0.7509987950325012, -0.4743049144744873, -0.8233864307403564, -0.5490294098854065, -1.2296150922775269, -0.5234225988388062, -0.6068196296691895, -1.5089020729064941, -0.966882050037384, -1.3526469469070435, -0.7177301049232483, -0.7191727161407471, -0.8924996852874756, -1.0610065460205078, -0.5616832375526428, -0.607413113117218, -0.7196235060691833, -0.7277098298072815, -0.7158649563789368, -0.8524065017700195, -0.9642581939697266, -0.8517371416091919, -1.1815146207809448, -1.9595515727996826, -0.8269824981689453, -1.7330222129821777, -0.7188230156898499, -0.7435859441757202, -1.708238959312439, -0.9554616808891296, -1.2409932613372803, -0.7940859794616699, -0.8108094930648804, 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{"epoch": 131, "f_star": 0.859262228012085, "n_oracle_calls": 16368, "epoch_fa_scores": [-0.5914437174797058, -0.6151122450828552, -0.8775531053543091, -0.6376236081123352, -0.7901096343994141, -0.7297919988632202, -0.7741367816925049, -0.878791093826294, -0.495134562253952, -1.103856086730957, -1.0714668035507202, -0.72516930103302, -1.0948306322097778, -1.4373884201049805, -0.8179385662078857, -0.82637619972229, -0.9993855357170105, -0.7662615776062012, -0.4611302614212036, -0.7784587144851685, -0.7058166265487671, -0.8384725451469421, -1.512110948562622, -1.1067302227020264, -1.0060925483703613, -1.1739907264709473, -1.3043040037155151, -1.127634882926941, -0.8608291149139404, -0.6947271227836609, -0.5577239394187927, -0.5385811924934387, -0.9331866502761841, -0.6643264293670654, -0.8453355431556702, -0.9909679889678955, -0.7078574895858765, -0.8058040142059326, -0.82874596118927, -0.7221212983131409, -1.5813064575195312, -0.33430904150009155, -0.40518853068351746, 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"O=C(NCc1cc(Cl)cc(Cl)c1)c1nc2ccccc2s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "C[C@H](CNC(=O)Cc1ccc(Cl)cc1)Cc1ccccc1"], "t_gen": 32.931, "t_surrogate": 0.0, "t_oracle": 32.931, "t_ddpp": 4.172, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3300, "cumulative_ddpp_steps": 6600, "wall_sec": 5165.911, "elapsed_sec": 37.103}
{"epoch": 132, "f_star": 0.859262228012085, "n_oracle_calls": 16492, "epoch_fa_scores": [-1.8832831382751465, -0.6380776762962341, -0.846571683883667, -0.6211419105529785, -1.9096405506134033, -1.925952672958374, -0.7852743268013, -0.9955101609230042, -0.9189257025718689, -0.7783368825912476, -2.043943405151367, -2.082206964492798, -1.0111173391342163, -0.8399007320404053, -1.928863763809204, -0.9784483313560486, -1.7530161142349243, -1.798951268196106, -0.9723794460296631, -0.81644207239151, -2.216959238052368, -2.043943405151367, -1.2033681869506836, -0.7887815237045288, -2.043943405151367, -1.6154950857162476, -1.4284358024597168, -1.443040132522583, -1.7794758081436157, -1.6617841720581055, -2.043943166732788, -1.765681266784668, -2.126344680786133, -1.5397531986236572, -1.1328431367874146, -1.790846586227417, -1.7783764600753784, -2.132589817047119, -1.5878299474716187, -1.8715054988861084, -0.8327782154083252, -0.9209415316581726, -0.3420448899269104, -0.6019723415374756, 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{"epoch": 133, "f_star": 0.859262228012085, "n_oracle_calls": 16616, "epoch_fa_scores": [-1.430168867111206, -1.209764003753662, -1.080100417137146, -0.7337426543235779, -0.7804332375526428, -0.5030045509338379, -0.9961215853691101, -0.6401454210281372, -0.6094017028808594, -0.5748773217201233, -0.6479912400245667, -1.5546019077301025, -1.1534104347229004, -0.4642939865589142, -1.0024467706680298, -1.0769495964050293, -1.119410753250122, -0.9121100306510925, -0.7373834252357483, -1.1991080045700073, -0.6074817180633545, -0.6523016691207886, -0.7004802227020264, -1.1326981782913208, -0.874118983745575, -0.2827237546443939, -0.6311948299407959, -0.8775992393493652, -0.8038775324821472, -0.5795173645019531, -0.3311260938644409, -0.8501148819923401, -0.7636494040489197, -0.8978950381278992, -0.771255373954773, -1.0355703830718994, -0.8085330128669739, -0.7054994106292725, -0.9374552965164185, -0.8288739323616028, -0.5199423432350159, -0.9164415001869202, -0.8162267804145813, 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{"epoch": 134, "f_star": 0.859262228012085, "n_oracle_calls": 16740, "epoch_fa_scores": [-0.9851311445236206, -1.0098457336425781, -1.0562118291854858, -0.7060902714729309, -0.5415102243423462, -0.7889860272407532, -0.7427049279212952, -0.5958603024482727, -0.8281967043876648, -0.5930044651031494, -0.7819439768791199, -0.7328569889068604, -0.7004570960998535, -1.2527738809585571, -0.6201767921447754, -0.7242916822433472, -0.9981193542480469, -0.42811280488967896, -0.7157410979270935, -0.9422361254692078, -0.9490222930908203, -0.9570567607879639, -1.067580223083496, -1.1901605129241943, -0.5968328714370728, -1.228758454322815, -0.45544809103012085, -0.848446249961853, -0.4539026618003845, -0.9268665909767151, -1.1684010028839111, -0.6774752736091614, -0.8917549252510071, -0.5274438261985779, -0.5976547002792358, -1.6894978284835815, -0.13566315174102783, -0.7193793654441833, -0.6814718246459961, -0.4760485589504242, -1.0268888473510742, -0.7429848313331604, -0.47863948345184326, -5.0, 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{"epoch": 139, "f_star": 0.859262228012085, "n_oracle_calls": 17360, "epoch_fa_scores": [-1.363026738166809, -0.7468599677085876, -1.1079844236373901, -0.7313973307609558, -1.8604047298431396, -0.6225882172584534, -0.37270739674568176, -1.0130826234817505, -0.5723336935043335, -1.0152804851531982, -1.7927496433258057, -0.839562177658081, -1.1091060638427734, -0.7087616324424744, -1.488053798675537, -1.7485965490341187, -1.207006812095642, -1.7753812074661255, -1.0642766952514648, -0.9141893982887268, -1.2484819889068604, -0.8032225370407104, -0.621698260307312, -0.5736867189407349, -1.8465300798416138, -2.0125691890716553, -1.038989543914795, -1.4565047025680542, -0.8828755021095276, -0.6899405717849731, -1.3311975002288818, -1.6945027112960815, -0.4648919403553009, -1.4541515111923218, -0.6165115237236023, -0.5599404573440552, -0.4673261046409607, -0.8091948628425598, -1.6620618104934692, -0.7302365899085999, -1.4792965650558472, -1.6290256977081299, -1.9289435148239136, 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"n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3500, "cumulative_ddpp_steps": 7000, "wall_sec": 5473.241, "elapsed_sec": 37.132}
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{"epoch": 155, "f_star": 0.859262228012085, "n_oracle_calls": 19344, "epoch_fa_scores": [-0.848048985004425, -1.1178604364395142, -2.0793495178222656, -0.6016834378242493, -1.1895984411239624, -1.911352515220642, -0.8485984206199646, -1.6716417074203491, -1.055320382118225, -1.0622574090957642, -2.126345157623291, -1.128131628036499, -1.7586935758590698, -1.5769307613372803, -1.14446222782135, -0.5606706142425537, -0.6535901427268982, -0.6903662085533142, -0.3611508905887604, -1.051750898361206, -1.61211097240448, -0.9095122218132019, -1.7074390649795532, -1.9151843786239624, -0.9456605315208435, -0.8940940499305725, -0.3988671600818634, -0.8852136135101318, -0.41708263754844666, -1.0978599786758423, -0.7611212134361267, -0.9711707830429077, -1.8420743942260742, -1.657426357269287, -1.031198501586914, -0.6550267338752747, -1.8323756456375122, -1.1325047016143799, -0.916309118270874, -0.9234727025032043, -1.2936770915985107, -0.7488592267036438, -1.6258809566497803, -0.8208994269371033, 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"CN(Cc1ccc2ccccc2n1)c1nnc(C2CCCCC2)s1"], "t_gen": 34.025, "t_surrogate": 0.0, "t_oracle": 34.025, "t_ddpp": 4.117, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4025, "cumulative_ddpp_steps": 8050, "wall_sec": 6310.828, "elapsed_sec": 38.142}
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{"epoch": 162, "f_star": 0.859262228012085, "n_oracle_calls": 20212, "epoch_fa_scores": [-0.7300305366516113, -1.9003103971481323, -0.8814862370491028, -0.6636788249015808, -1.942935585975647, -0.8988334536552429, -0.9589715600013733, -1.7566587924957275, -0.9686440229415894, -1.1664830446243286, -1.2931404113769531, -0.6874415874481201, -0.5558809041976929, -1.3461010456085205, -0.6928321123123169, -0.9260112047195435, -0.8805340528488159, -0.8272468447685242, -0.35983744263648987, -0.9939595460891724, -0.9304453730583191, -1.6651357412338257, -0.8636965155601501, -0.6163634657859802, -0.9778960347175598, -1.0169391632080078, -1.9553358554840088, -1.5604640245437622, -0.9765978455543518, -1.048445463180542, -0.9982796311378479, -1.3041822910308838, -0.8209962844848633, -1.8320547342300415, -0.1789979487657547, -0.8995695114135742, -0.4184276759624481, -0.30342552065849304, -1.0848009586334229, -0.09763143956661224, -0.869202733039856, -0.906051754951477, -0.6907809972763062, 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{"epoch": 163, "f_star": 0.859262228012085, "n_oracle_calls": 20336, "epoch_fa_scores": [-1.075087070465088, -1.1394199132919312, -0.8593901991844177, -0.5928103923797607, -1.002771258354187, -0.7891921997070312, -0.5375383496284485, -0.6028333306312561, -0.872981071472168, -1.2706372737884521, -1.3447463512420654, -2.016150712966919, -1.275366187095642, -1.9143539667129517, -0.663364052772522, -1.7369897365570068, -1.311610221862793, -0.7391029596328735, -1.3935368061065674, -0.17890368402004242, -0.5212833285331726, -1.8323498964309692, -1.871486783027649, -2.5206708908081055, -0.7060907483100891, -1.1303855180740356, -1.0600874423980713, -0.8660838603973389, -1.0698633193969727, -0.8922879099845886, -0.6501652002334595, -0.7463451027870178, -0.6870191097259521, -1.3250184059143066, -0.5694547891616821, -0.3647908568382263, -0.9663755297660828, -0.84144127368927, -0.8782398700714111, -0.9756852984428406, -1.130431056022644, -1.4090367555618286, -1.8467563390731812, 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{"epoch": 170, "f_star": 0.859262228012085, "n_oracle_calls": 21204, "epoch_fa_scores": [-0.600717306137085, -0.7903757095336914, -1.8420751094818115, -2.0323150157928467, -1.0870848894119263, -0.7249298691749573, -0.4671657085418701, -0.4679300785064697, -2.216959238052368, -1.104169487953186, -0.29194048047065735, -0.8823375105857849, -0.8383016586303711, -0.7143523097038269, -0.6051605343818665, -0.7530263662338257, -1.7677617073059082, -1.6019256114959717, -0.796862781047821, -1.3006964921951294, -2.216958999633789, -2.043943405151367, -0.7840616703033447, -0.8177173733711243, -0.46570223569869995, -0.783214807510376, -1.8337944746017456, -1.806602120399475, -0.3417203724384308, -0.7642621994018555, -0.5589267611503601, -0.6684109568595886, -0.7315672039985657, -0.36114609241485596, -0.9133880138397217, -0.5367946028709412, -0.7528436779975891, -0.8118719458580017, -0.7244141101837158, -0.9785881042480469, -0.8555878400802612, -0.6500983238220215, -0.5782104730606079, 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8550, "wall_sec": 6714.845, "elapsed_sec": 38.31}
{"epoch": 171, "f_star": 0.859262228012085, "n_oracle_calls": 21328, "epoch_fa_scores": [-0.9865487813949585, -0.8560189008712769, -1.032576560974121, -0.5591903924942017, -0.6535170078277588, -0.6352333426475525, -0.3833963871002197, -1.760177493095398, -0.5945677161216736, -0.8356422185897827, -0.9061239361763, -0.6321596503257751, -1.028167486190796, -0.6272414326667786, -0.5606347322463989, -0.9028548002243042, -0.7299738526344299, -0.6379281282424927, -0.7920354008674622, -0.41243818402290344, -1.833028793334961, -1.133693814277649, -0.7189033031463623, -1.6321418285369873, -0.5539690256118774, -0.7419673800468445, -0.9607640504837036, -0.5184875130653381, -1.1058274507522583, -0.34236079454421997, -1.0658210515975952, -0.7763230800628662, -0.8683652281761169, -1.3081661462783813, -1.7906006574630737, -1.4306349754333496, -0.8918572068214417, -0.7900640964508057, -0.6242527365684509, -0.4521939158439636, -1.211281180381775, -0.8894616365432739, -1.1309382915496826, 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"CC(C)c1noc(CN2CCC[C@@H](c3cccc(Cl)c3)C2)n1", "C[C@@H]1CCCN(C(=O)c2ccc(Nc3nccnc3Cl)cc2)C1", "Cc1nnc(NC(=O)[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "CC(C)C(=O)N1CCN(c2nnc(Cc3ccccc3)s2)CC1", "c1ccc(-c2nnc(C[NH+]3CCN(c4ncccn4)CC3)s2)cc1", "O=C(Nc1ccc(Cl)cc1)N1CCN(c2ncccc2Cl)CC1", "Cc1cccnc1NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccccc1Cl)N1CCN(c2ccc(I)cc2)CC1", "Cc1nn(C)cc1NC(=O)c1cn(-c2ccccc2)nn1", "Cc1nnnn1-c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1", "C[C@H]1CCC[C@H]1NC(=O)N1CCC(c2ccc(Cl)cc2Cl)CC1", "C[C@@H]1CN(C(=O)c2ccc(NC(N)=O)cc2)C[C@H](C)S1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCCC[C@@H](c2nn[n-]n2)C1", "NC[C@H](O)c1cccc(Cl)c1", "c1ccc2sc(N3CCNCC3)nc2c1", "O=C(c1ccc(Cl)cc1Cl)N1CC[NH+](Cc2ccccn2)CC1", "Cn1c(Cl)nnc1-c1ccc(NC(=O)c2ccccc2Cl)cc1", "O=C(c1ccc(F)cc1Br)N1CCN(Cc2ccccc2)CC1", "O=C(Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1)c1cccs1", "Cc1nc2n(n1)CN(C(=O)NCc1cccc(F)c1)CC2", "c1ccc(Cc2nnc(N3CCN(c4ncccn4)CC3)s2)cc1", "O=C(N[C@@H]1CCO[C@@H](c2ccccc2Cl)C1)c1ccc(Br)cc1", "O=C(c1ccc(Cl)cn1)N1CCN(c2ccccc2Cl)CC1", 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0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4300, "cumulative_ddpp_steps": 8600, "wall_sec": 6753.851, "elapsed_sec": 39.005}
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"n_valid": 124, "cumulative_diffusion_passes": 4350, "cumulative_ddpp_steps": 8700, "wall_sec": 6831.641, "elapsed_sec": 39.041}
{"epoch": 174, "f_star": 0.859262228012085, "n_oracle_calls": 21700, "epoch_fa_scores": [-0.20788900554180145, -0.29894182085990906, -1.2138197422027588, -0.6154808402061462, -0.3589918315410614, -0.6585074067115784, -1.8529682159423828, -1.9135087728500366, -0.7426347732543945, -2.216959238052368, -0.7624989151954651, -2.5206708908081055, -0.6365271806716919, -1.6301414966583252, -0.5535093545913696, -0.5193467736244202, -0.8272185921669006, -0.8957489132881165, -0.6378412246704102, -0.15897618234157562, -0.9631342887878418, -1.747497797012329, -0.6052471995353699, -0.8590320348739624, -0.494734525680542, -0.5992217659950256, -1.0913640260696411, -0.30683112144470215, -0.8477336168289185, -0.5199555158615112, -1.872607707977295, -0.4349195063114166, -0.6185033917427063, -0.83968585729599, -0.6166214346885681, -0.29117438197135925, -0.39463871717453003, -0.45732203125953674, -1.233733892440796, -0.9515017867088318, -0.7346992492675781, -1.0665581226348877, -0.9672260880470276, 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{"epoch": 179, "f_star": 0.859262228012085, "n_oracle_calls": 22320, "epoch_fa_scores": [-1.806046962738037, -1.1119157075881958, -0.9392126202583313, -1.7180867195129395, -1.6770379543304443, -0.6802375912666321, -1.8597828149795532, -1.8278628587722778, -0.7878227233886719, -0.40882378816604614, -0.5963406562805176, -0.5086997151374817, -2.0631392002105713, -0.47616830468177795, -0.7458590865135193, -0.9444757699966431, -1.8282595872879028, -1.7633225917816162, -0.3590310513973236, -0.8114573359489441, -1.7334738969802856, -1.2537771463394165, -1.9521450996398926, -2.020930290222168, -0.9119549989700317, -0.6778587102890015, -1.0933252573013306, -1.2428513765335083, -1.4310235977172852, -0.8706905245780945, -1.826047658920288, -1.8539122343063354, -1.8714866638183594, -1.813417911529541, -1.5639785528182983, -1.8048287630081177, -1.8912851810455322, -1.916787028312683, -1.9350452423095703, -1.022545337677002, -0.6445170044898987, -0.778551459312439, -1.9313699007034302, 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{"epoch": 183, "f_star": 0.859262228012085, "n_oracle_calls": 22816, "epoch_fa_scores": [-0.7488635778427124, -0.9301536679267883, -1.3453443050384521, -0.6466753482818604, -0.6291364431381226, -0.7564038634300232, -0.09621696174144745, -0.2601569592952728, -0.6694886684417725, -1.6129426956176758, -2.5206708908081055, -1.346989631652832, -0.6594544053077698, -0.3283397853374481, -0.7289981842041016, -1.5317782163619995, -0.9987779855728149, -0.36160698533058167, 0.023301484063267708, -0.8014830350875854, -1.0008107423782349, -0.269525945186615, -0.6066088676452637, 0.21224159002304077, -0.3877848982810974, -0.8157622814178467, -1.0666121244430542, -0.5732382535934448, -0.980292022228241, -0.9001374244689941, -0.6247751116752625, -0.27289870381355286, 0.048113130033016205, -0.8639013767242432, 0.07029033452272415, -0.16029202938079834, -0.482661634683609, -0.07959916442632675, -1.8898930549621582, -0.7737933397293091, -1.2873680591583252, -0.6042273044586182, -0.8292662501335144, 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"CC(C)c1nnc(SCCCS(=O)(=O)c2ccc(Cl)c(Cl)c2)s1", "Cc1ccc(CC(=O)N2CC[C@H]3C(C(F)(F)F)CC[C@@H]32)cc1", "Cc1ccc(-n2nc(C)c(C)c2-c2nnc(C(F)(F)F)s2)cc1", "Cc1ccc(N2CCC2C(O)=NCc2nnc(C(F)(F)F)s2)cc1", "Cc1ccc(CNc2nc(N)nc(C(F)(F)F)n2)cc1", "Cc1ccc(C(=O)Nc2nccnc2C)cc1C(F)(F)F", "Cc1ccc(NC(C#N)c2ccc(C(F)(F)F)nc2)cc1"], "t_gen": 32.952, "t_surrogate": 0.0, "t_oracle": 32.952, "t_ddpp": 4.54, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4600, "cumulative_ddpp_steps": 9200, "wall_sec": 7214.328, "elapsed_sec": 37.492}