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{"epoch": 2, "f_star": -0.3780404031276703, "n_oracle_calls": 372, "epoch_fa_scores": [-1.3083462715148926, -1.1910449266433716, -1.0360184907913208, -1.0442373752593994, -1.0841000080108643, -1.3679808378219604, -1.0635693073272705, -1.4494794607162476, -1.101621389389038, -1.2191656827926636, -0.9590162038803101, -1.4386347532272339, -1.5296062231063843, -1.0098212957382202, -1.1747992038726807, -1.7111968994140625, -0.9470254182815552, -1.3425663709640503, -0.903978168964386, -1.2950859069824219, -1.0766527652740479, -1.42533540725708, -1.5519763231277466, -1.2747917175292969, -1.003483533859253, -1.5989491939544678, -1.292035698890686, -1.1671665906906128, -1.0580978393554688, -1.326664924621582, -1.065458059310913, -1.629758596420288, -1.363015055656433, -1.4742659330368042, -1.1252354383468628, -1.5545555353164673, -1.1756277084350586, -1.2900413274765015, -0.9522516131401062, -1.2679442167282104, -1.3448952436447144, -1.4067049026489258, -1.5312156677246094, -1.066495656967163, 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{"epoch": 3, "f_star": -0.34956851601600647, "n_oracle_calls": 496, "epoch_fa_scores": [-1.144590973854065, -1.2380430698394775, -0.983579695224762, -1.017152190208435, -1.0657477378845215, -1.199998140335083, -0.6187995672225952, -1.2624531984329224, -1.402901530265808, -1.1832120418548584, -0.911681056022644, -1.0443668365478516, -0.9584195613861084, -1.2324951887130737, -1.2465920448303223, -1.525309681892395, -0.8603006601333618, -1.281243085861206, -0.8988523483276367, -1.0283517837524414, -1.2013522386550903, -0.9564440250396729, -1.0255181789398193, -0.9597505331039429, -1.1382951736450195, -0.9599825739860535, -1.1828336715698242, -1.2191822528839111, -1.055022954940796, -1.1072384119033813, -0.9166268706321716, -0.8755864500999451, -1.669862985610962, -0.9576046466827393, -1.176682949066162, -1.143185019493103, -2.047833204269409, -0.8320269584655762, -1.178599238395691, -1.0666762590408325, -1.1269062757492065, -0.8291413187980652, -0.9041954278945923, -1.2760474681854248, 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{"epoch": 4, "f_star": -0.34956851601600647, "n_oracle_calls": 620, "epoch_fa_scores": [-1.0620988607406616, -1.1467564105987549, -1.0807069540023804, -1.0698400735855103, -1.3899704217910767, -1.5054370164871216, -1.3789973258972168, -1.3138753175735474, -0.8322690725326538, -1.528757095336914, -0.599353015422821, -1.1300965547561646, -1.0234479904174805, -0.741008996963501, -1.4312379360198975, -0.9701763391494751, -1.2360601425170898, -1.2282426357269287, -0.9836387634277344, -1.101858377456665, -1.603548288345337, -1.0560449361801147, -1.027549147605896, -1.2964876890182495, -1.1630052328109741, -1.5632380247116089, -1.1602213382720947, -1.5576801300048828, -1.406346082687378, -1.1057875156402588, -0.7285969853401184, -0.7943084836006165, -1.0855894088745117, -0.9474477171897888, -0.9553070664405823, -1.118359088897705, -1.2008471488952637, -1.4288313388824463, -0.9066687226295471, -1.338911533355713, -0.5741857290267944, -1.4316489696502686, -0.3540743887424469, 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{"epoch": 5, "f_star": -0.34956851601600647, "n_oracle_calls": 744, "epoch_fa_scores": [-1.0700016021728516, -0.8885493278503418, -1.3636541366577148, -0.9814679622650146, -1.469445824623108, -0.8960651159286499, -1.009390950202942, -0.7406457662582397, -1.210882306098938, -1.0037826299667358, -1.244763731956482, -0.3920057713985443, -1.2390947341918945, -1.5006582736968994, -1.1133614778518677, -1.3320014476776123, -1.2338449954986572, -1.4556106328964233, -1.0341875553131104, -0.9533457159996033, -0.7622402310371399, -1.609417200088501, -1.3950188159942627, -1.0741991996765137, -1.266617774963379, -0.9872677326202393, -1.302205204963684, -1.1461502313613892, -1.1281989812850952, -1.5913037061691284, -0.758877694606781, -0.9964703321456909, -0.6902779340744019, -0.8282728791236877, -1.3578925132751465, -1.4578334093093872, -1.0294678211212158, -0.9204675555229187, -0.8980675935745239, -1.0742580890655518, -1.5060064792633057, -1.303389549255371, -0.9309256672859192, 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{"epoch": 7, "f_star": -0.34956851601600647, "n_oracle_calls": 992, "epoch_fa_scores": [-1.2564209699630737, -0.9055148959159851, -0.9268156290054321, -1.0212881565093994, -0.936369001865387, -1.4154512882232666, -1.053771734237671, -1.1707463264465332, -1.9485987424850464, -1.151097297668457, -0.9213827252388, -1.4758254289627075, -1.0439722537994385, -0.9149546027183533, -0.8148483037948608, -0.5940250754356384, -1.2387385368347168, -1.4703696966171265, -0.9637916684150696, -1.1207592487335205, -1.2289072275161743, -1.187070369720459, -1.0633108615875244, -1.0367240905761719, -1.2916516065597534, -1.4658313989639282, -1.3745466470718384, -0.9991530179977417, -1.021149754524231, -1.1754109859466553, -1.0334283113479614, -1.0565147399902344, -1.0395463705062866, -0.9721083641052246, -1.1037192344665527, -1.3220268487930298, -1.1585032939910889, -1.2028868198394775, -1.55754554271698, -0.9865041971206665, -1.187556505203247, -1.0482497215270996, -0.9295650720596313, -1.4532508850097656, 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{"epoch": 8, "f_star": -0.34956851601600647, "n_oracle_calls": 1116, "epoch_fa_scores": [-1.2927806377410889, -0.929531455039978, -1.176950216293335, -1.5205748081207275, -1.1997201442718506, -1.547556757926941, -1.003806710243225, -1.4157884120941162, -1.0931856632232666, -0.9468086361885071, -0.9645413756370544, -1.2316361665725708, -0.9114827513694763, -0.963517427444458, -0.9645299911499023, -1.0177466869354248, -1.149436354637146, -1.532952904701233, -0.9663762450218201, -1.1707321405410767, -1.0639625787734985, -1.2826743125915527, -0.7321329712867737, -1.2021549940109253, -0.8204746246337891, -0.8756096363067627, -1.8126304149627686, -0.9448808431625366, -1.475427508354187, -1.3494848012924194, -1.5386236906051636, -0.8329848051071167, -0.698902428150177, -1.2878949642181396, -1.5595182180404663, -0.9198655486106873, -1.4606767892837524, -1.3653441667556763, -1.195162296295166, -1.430978536605835, -1.3431661128997803, -1.1379055976867676, -1.0830258131027222, 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{"epoch": 9, "f_star": -0.24173058569431305, "n_oracle_calls": 1240, "epoch_fa_scores": [-0.908154308795929, -1.4691636562347412, -0.9803746938705444, -0.787525475025177, -1.1007726192474365, -0.9433178901672363, -0.8169352412223816, -0.7943354249000549, -0.7174361944198608, -1.5755596160888672, -0.9526650905609131, -1.1369253396987915, -1.374315619468689, -1.286965250968933, -0.7504293918609619, -1.0475016832351685, -0.8445518016815186, -0.9121610522270203, -1.030144214630127, -0.9141548871994019, -1.1951725482940674, -1.5913761854171753, -0.912462055683136, -1.2524083852767944, -0.8032991290092468, -0.6810157895088196, -1.0012600421905518, -1.0414118766784668, -1.2214535474777222, -1.118456482887268, -0.956142008304596, -0.766130805015564, -1.5436875820159912, -1.0878831148147583, -0.99649977684021, -0.9879555702209473, -1.051429271697998, -0.885111927986145, -0.8010720014572144, -1.1540988683700562, -0.9024468660354614, -0.9106458425521851, -1.2452192306518555, -0.7964959740638733, 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{"epoch": 13, "f_star": -0.09155239909887314, "n_oracle_calls": 1736, "epoch_fa_scores": [-1.0380290746688843, -0.6988926529884338, -1.0203882455825806, -1.2194279432296753, -0.8231989145278931, -1.046877145767212, -0.640206515789032, -1.2776310443878174, -1.042724847793579, -0.9890117645263672, -1.2534990310668945, -0.2732708752155304, -0.7537422776222229, -0.9192021489143372, -1.2185115814208984, -0.26300403475761414, -0.9835901856422424, -1.2705825567245483, -1.2086509466171265, -1.335404634475708, -0.9767853021621704, -0.9791193008422852, -0.8033996224403381, -0.9286783337593079, -1.1578943729400635, -0.8610472679138184, -1.025407314300537, -1.0758675336837769, -1.1239902973175049, -0.37529510259628296, -0.857423722743988, -1.6098437309265137, -0.8598430156707764, -0.5673718452453613, -1.3586902618408203, -1.139462947845459, -1.4362314939498901, -1.1873371601104736, -1.4572924375534058, -1.369949460029602, -0.7816998362541199, -0.8582087755203247, -1.1795048713684082, 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{"epoch": 14, "f_star": -0.09155239909887314, "n_oracle_calls": 1860, "epoch_fa_scores": [-0.730177104473114, -1.3359359502792358, -0.720667839050293, -0.986606776714325, -0.8899633884429932, -0.48818910121917725, -1.0640877485275269, -0.8757404088973999, -0.8522109985351562, -0.9084226489067078, -0.766344428062439, -0.9536125659942627, -0.7341421842575073, -1.1935003995895386, -1.4727458953857422, -0.8217155933380127, -0.9643471240997314, -0.7460045218467712, -1.5847508907318115, -0.6873996257781982, -1.2293586730957031, -1.145695686340332, -1.165021538734436, -1.1337970495224, -1.0130232572555542, -0.6759923100471497, -0.9701642394065857, -1.2051953077316284, -1.5066425800323486, -0.891079843044281, -0.9615654945373535, -1.0254021883010864, -0.8215720057487488, -1.4387469291687012, -1.3875967264175415, -1.248291254043579, -1.2653026580810547, -0.8893322944641113, -1.3191494941711426, -1.0933787822723389, -1.0227283239364624, -0.7499622106552124, -1.1640055179595947, 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{"epoch": 18, "f_star": -0.06749778985977173, "n_oracle_calls": 2356, "epoch_fa_scores": [-0.5743860006332397, -0.9764904379844666, -1.0264801979064941, -0.8741394281387329, -1.029995083808899, -0.8571850061416626, -0.9974938035011292, -1.4549702405929565, -0.7325424551963806, -1.1146796941757202, -1.1400187015533447, -1.3697885274887085, -1.548202633857727, -0.8365723490715027, -0.8209164142608643, -0.9711172580718994, -1.1216776371002197, -1.128947138786316, -1.5482079982757568, -0.9247689247131348, -1.400070071220398, -1.5846830606460571, -1.1372160911560059, -1.0591404438018799, -1.0215709209442139, -0.9967115521430969, -0.8533539175987244, -1.067775011062622, -0.8289341330528259, -0.8847399353981018, -1.0410140752792358, -1.4525372982025146, -1.1815283298492432, -1.999674916267395, -1.3020986318588257, -1.2412961721420288, -0.5903714299201965, -0.5049896240234375, -1.3947736024856567, -0.7871193289756775, -0.8632405996322632, -1.705163598060608, -1.315303921699524, 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{"epoch": 19, "f_star": -0.06749778985977173, "n_oracle_calls": 2480, "epoch_fa_scores": [-1.4711945056915283, -1.154150128364563, -1.656745433807373, -0.8920099139213562, -0.9362838864326477, -1.2091431617736816, -5.0, -0.9262361526489258, -0.26884061098098755, -1.1556898355484009, -1.1878540515899658, -1.3542975187301636, -1.1087650060653687, -0.8672963380813599, -1.2884364128112793, -1.0368099212646484, -1.0954525470733643, -0.5540910363197327, -0.6274034976959229, -1.2145354747772217, -1.4637881517410278, -0.8559598326683044, -1.3867011070251465, -0.6908411383628845, -1.042293667793274, -1.2080532312393188, -1.426535725593567, -1.0063421726226807, -1.4567899703979492, -1.5339101552963257, -1.1273857355117798, -0.7457631230354309, -0.7412092685699463, -1.4388833045959473, -1.2206165790557861, -1.5665663480758667, -0.8575223088264465, -0.7708996534347534, -1.169224500656128, -0.8627744913101196, -0.8727781772613525, -0.803272545337677, -0.924956202507019, -0.9581053853034973, 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{"epoch": 20, "f_star": -0.06749778985977173, "n_oracle_calls": 2604, "epoch_fa_scores": [-0.9331465363502502, -1.4213260412216187, -1.2410482168197632, -1.2548818588256836, -1.3861645460128784, -1.2531955242156982, -0.8104801774024963, -1.1474701166152954, -1.1337807178497314, -1.0553690195083618, -1.4684617519378662, -1.0695440769195557, -1.0608980655670166, -0.7669612169265747, -1.4396740198135376, -0.9110880494117737, -0.7485059499740601, -1.4253588914871216, -1.149899959564209, -1.5446101427078247, -1.354308843612671, -0.7736307978630066, -1.0001426935195923, -1.341428279876709, -1.2668691873550415, -1.089867353439331, -0.9588004946708679, -0.953226625919342, -0.9272698163986206, -1.0692317485809326, -0.9627995491027832, -1.1195029020309448, -1.424560785293579, -0.7123274207115173, -1.3718678951263428, -1.103971242904663, -1.2082222700119019, -0.9552690386772156, -0.9698740839958191, -1.5241265296936035, -1.216017246246338, -1.3145455121994019, -1.295754313468933, 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{"epoch": 21, "f_star": -0.06749778985977173, "n_oracle_calls": 2728, "epoch_fa_scores": [-0.9853500127792358, -0.9004523754119873, -0.994051992893219, -1.490277647972107, -1.1100093126296997, -0.32840317487716675, -1.2191038131713867, -1.1792042255401611, -0.9319283962249756, -0.9284842610359192, -1.487090826034546, -0.5799896717071533, -1.0328185558319092, -1.1224242448806763, -1.322967529296875, -1.0675444602966309, -0.9266769289970398, -0.8178979158401489, -0.8095300793647766, -0.3465902507305145, -1.2688981294631958, -0.8914615511894226, -1.1323105096817017, -1.1126494407653809, -1.204152226448059, -1.0855671167373657, -0.8695108890533447, -0.8123714923858643, -0.8649992942810059, -1.2126734256744385, -1.0740344524383545, -1.1205475330352783, -1.3994920253753662, -0.9062418937683105, -0.9610115885734558, -1.0318611860275269, -0.6932329535484314, -1.0059480667114258, -1.073131799697876, -0.8342506289482117, -0.9937812685966492, -0.9421637654304504, -1.3670352697372437, 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{"epoch": 25, "f_star": -0.06749778985977173, "n_oracle_calls": 3224, "epoch_fa_scores": [-0.7805526256561279, -1.0374815464019775, -0.8358810544013977, -0.8489114046096802, -0.8252254724502563, -1.479443907737732, -1.4838924407958984, -1.2033530473709106, -1.3098082542419434, -0.9894280433654785, -1.3776252269744873, -1.0238831043243408, -1.4480648040771484, -1.3050098419189453, -0.9627288579940796, -0.7702068090438843, -1.0678175687789917, -1.6598124504089355, -0.92362380027771, -0.7029853463172913, -0.9597665667533875, -0.8534395098686218, -1.281204104423523, -1.0589224100112915, -0.7775841355323792, -0.9459479451179504, -0.9917803406715393, -0.8984414935112, -1.3424369096755981, -0.9342838525772095, -0.9222754836082458, -0.7829477787017822, -0.968446671962738, -0.5160048007965088, -0.9108505845069885, -0.9310413599014282, -1.0812201499938965, -1.1152616739273071, -0.9054396152496338, -1.2434154748916626, -1.499686598777771, -1.2694001197814941, -1.2934845685958862, 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{"epoch": 26, "f_star": -0.06749778985977173, "n_oracle_calls": 3348, "epoch_fa_scores": [-0.8166022300720215, -1.371086597442627, -1.037143349647522, -0.5919311046600342, -1.0618314743041992, -1.253771185874939, -0.8882994055747986, -0.7607861757278442, -1.3327213525772095, -0.7777383327484131, -1.4799307584762573, -1.0957974195480347, -0.7581673264503479, -1.2516601085662842, -1.2906885147094727, -0.887036144733429, -0.42347660660743713, -1.2643991708755493, -0.8810871839523315, -1.0113930702209473, -1.2709150314331055, -0.7979711890220642, -1.3253669738769531, -1.0433529615402222, -0.4390527904033661, -1.3859772682189941, -0.9707831144332886, -1.0547055006027222, -1.1099002361297607, -1.0028127431869507, -1.1660891771316528, -1.5578919649124146, -1.0557514429092407, -0.9793474674224854, -0.6699568033218384, -1.3815577030181885, -1.176240086555481, -0.4919320344924927, -0.9548878073692322, -0.8337200880050659, -1.2500948905944824, -1.5579801797866821, -1.0555458068847656, 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{"epoch": 27, "f_star": -0.06749778985977173, "n_oracle_calls": 3472, "epoch_fa_scores": [-1.0341933965682983, -0.9184073209762573, -0.34645265340805054, -0.8607593774795532, -1.4194979667663574, -0.7933059930801392, -1.884600281715393, -1.993265986442566, -1.4560574293136597, -0.7764578461647034, -0.7282262444496155, -1.4999985694885254, -0.9257357120513916, -1.4575735330581665, -0.889175295829773, -0.8973485231399536, -0.5792757868766785, -1.001650333404541, -0.6861341595649719, -1.1577314138412476, -0.38376277685165405, -0.3067469596862793, -1.3290740251541138, -1.4291881322860718, -1.4659132957458496, -0.959157407283783, -1.2693121433258057, -0.8640681505203247, -1.1795263290405273, -1.4266771078109741, -0.6334216594696045, -1.1005754470825195, -1.3577940464019775, -0.9213324785232544, -0.6736299991607666, -0.5335057377815247, -1.5399082899093628, -2.126345157623291, -1.1123325824737549, -1.3165700435638428, -0.5237593650817871, -0.18434631824493408, -0.40443557500839233, 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"Cc1cc(C)cc(CNc2ncnc(-c3ccccc3)n2)c1", "Cc1ccc(NC(=O)CN=C(O)Nc2ccc(Cl)c(Cl)c2)cc1"], "t_gen": 38.604, "t_surrogate": 0.0, "t_oracle": 38.604, "t_ddpp": 5.013, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 700, "cumulative_ddpp_steps": 1400, "wall_sec": 1291.058, "elapsed_sec": 43.617}
{"epoch": 28, "f_star": 0.3619941174983978, "n_oracle_calls": 3596, "epoch_fa_scores": [-1.4574918746948242, -0.8098282814025879, -0.7968629002571106, -1.0007725954055786, -0.8919166326522827, -0.9823468327522278, -0.8179722428321838, -0.8965217471122742, -0.7807260751724243, -0.8534454107284546, -0.8918831944465637, -0.5983109474182129, -1.556505799293518, -0.95561683177948, -0.30007192492485046, -0.6610029339790344, -0.8199159502983093, -0.697232723236084, -0.8791210651397705, -0.3779422342777252, -0.8984769582748413, -0.47471538186073303, -0.6621396541595459, -0.7921687960624695, -0.5505349040031433, -0.4117235839366913, -0.158027783036232, -1.15399169921875, -0.9042755365371704, -0.6716345548629761, -1.0142714977264404, -0.9058675169944763, -0.46494612097740173, -0.4441957473754883, -1.2164363861083984, -1.1779780387878418, -0.586000919342041, -1.0227124691009521, -0.6166073083877563, -1.197281837463379, -0.7152670621871948, -0.9262382388114929, -1.0655150413513184, 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"CC1CCN(c2nnc(-c3cc(Cl)ccc3Cl)n2-c2ccccc2F)CC1", "Cc1nnc(SCc2cc(Cl)ccc2Cl)n1-c1ccccc1", "C[C@@H]1CC[C@@H](n2c(-c3cc(Cl)ccc3Cl)nnc2N2CCCCC2=O)C1", "CCn1c(Cc2cc(Cl)ccc2Cl)nnc1N1CC[C@@H](C)C1", "CC(C)n1c(SC2CCCCC2)nnc1-c1ccc(Cl)cc1", "c1ccc(Cn2c([C@@H]3CCCSC3)nnc2N2CCCCC2)cc1", "Cc1ccc(-c2nnc(N3CCC(C)CC3)n2-c2ccc(F)cc2)s1", "C[C@H]1CN(c2nnc(N3CCCC[C@@H]3C)n2C2CC2)CCC(C)(C)C1", "CSc1nnc(-c2cccc(F)c2)n1CC1CC[NH+](C)CC1", "Cc1cccc(-n2c(-c3ccc(Br)s3)nnc2N2CCC[C@@H](C)C2)c1", "c1ccc(-c2nnc(CN3CCNCC3)n2C2CCCCC2)cc1", "CCSc1nnc(-c2ccc(Br)cc2)n1-c1ccc(Cl)cc1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nsc2ccccc12", "O=C(NCc1ccc(Cl)c(Cl)c1)c1nnc2ccccn12", "Cc1nnc(-n2c(-c3ccc(Cl)cc3)nnc2N2CCC(C)CC2)s1", "Cc1ccc(-c2nnc(N3CCC(C)CC3)n2-c2ccc(Cl)cc2)s1", "O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)nnc2N2CCCCC2)cc1", "Cc1ccc(-c2nnc(N3CCC(C)CC3)n2-c2ccc(Cl)cc2)s1", "Cc1ccc(-c2nnc(N3CCC[C@@H](C)C3)n2-c2ccc(Cl)cc2)s1", "CCc1nnc(N2CCCCC2)n1CC(=O)c1ccc(F)cc1", "O=C(Cc1ccc2nonc2c1)N1CCN(c2c(Cl)cccc2Cl)CC1", 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{"epoch": 29, "f_star": 0.3619941174983978, "n_oracle_calls": 3720, "epoch_fa_scores": [-1.5714856386184692, -0.3969043493270874, -1.0063918828964233, -0.6713135838508606, -1.3540747165679932, -0.6766537427902222, -0.9915691614151001, -1.4885560274124146, -1.4841259717941284, -0.7498890161514282, -1.1227242946624756, -0.46845927834510803, -1.2489310503005981, -1.00592041015625, -1.0237146615982056, -1.580346703529358, -0.9320105314254761, -0.9832708239555359, -0.8368354439735413, -1.2443196773529053, -0.6608356833457947, -1.5040156841278076, -0.3178863823413849, -1.2346924543380737, -0.8829256892204285, -0.5067755579948425, -1.7771281003952026, -1.4032865762710571, -1.3358726501464844, -1.2615940570831299, -0.9954226016998291, -0.5505053997039795, -1.0604586601257324, -0.8163573741912842, -1.2127786874771118, -0.7293351888656616, -0.9837437272071838, -1.2439403533935547, -0.7049136161804199, -1.0282037258148193, -1.040643334388733, -0.6664553284645081, -0.6791399121284485, 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"t_oracle": 44.049, "t_ddpp": 5.659, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 775, "cumulative_ddpp_steps": 1550, "wall_sec": 1432.466, "elapsed_sec": 49.709}
{"epoch": 31, "f_star": 0.3619941174983978, "n_oracle_calls": 3968, "epoch_fa_scores": [-0.9917960166931152, -0.5329081416130066, -1.0826780796051025, -0.6250997185707092, -1.1902809143066406, -1.5625752210617065, -0.6789454817771912, -0.897226095199585, -0.6262736916542053, -1.1402244567871094, -1.1167048215866089, -0.5898126363754272, -1.221947193145752, -0.7904787063598633, -0.892194390296936, -1.0066547393798828, -1.5215915441513062, -0.775312602519989, -0.9219995737075806, -1.288875937461853, -1.8218437433242798, -1.1791114807128906, -2.0325369834899902, -1.3726063966751099, -1.2801440954208374, -0.9222610592842102, -1.4052667617797852, -0.7567610144615173, -1.25491464138031, -0.796259343624115, -1.0467594861984253, -1.0824893712997437, -0.5890206098556519, -0.8768110871315002, -0.8985563516616821, -0.5560213327407837, -1.1655973196029663, -0.8051006197929382, 0.36056312918663025, -1.1687911748886108, -1.2221728563308716, -0.9318969249725342, -1.2552590370178223, 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{"epoch": 32, "f_star": 0.3619941174983978, "n_oracle_calls": 4092, "epoch_fa_scores": [-0.7244543433189392, -1.206606388092041, -0.9757692813873291, -1.1983379125595093, -1.8726035356521606, -0.8978268504142761, -0.8782231211662292, -1.2391250133514404, -0.850466251373291, -0.9746189117431641, -1.1053030490875244, -1.3627429008483887, -1.8965580463409424, -0.674488365650177, -0.8891289234161377, -0.9029416441917419, -1.0595159530639648, -1.5309091806411743, -0.9166311025619507, -1.3494749069213867, -0.8503808975219727, -0.3737497627735138, -1.4349437952041626, -1.6703112125396729, -1.9289422035217285, -0.7207597494125366, -1.0596696138381958, -0.9432506561279297, -1.2167129516601562, -1.0353074073791504, -1.3421735763549805, -1.0977262258529663, -1.6004084348678589, -0.7935779690742493, -0.8616408705711365, -1.0532866716384888, -1.0560046434402466, -0.8980496525764465, -1.196245789527893, -1.1884044408798218, -1.4766590595245361, -0.7164602279663086, -0.7794646620750427, 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"Cc1ccc(NC(=O)C(=O)Nc2ccc(Br)cc2)cn1"], "t_gen": 40.844, "t_surrogate": 0.0, "t_oracle": 40.844, "t_ddpp": 4.987, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 900, "cumulative_ddpp_steps": 1800, "wall_sec": 1671.124, "elapsed_sec": 45.83}
{"epoch": 36, "f_star": 0.3619941174983978, "n_oracle_calls": 4588, "epoch_fa_scores": [-0.6487225294113159, -0.7291834950447083, -1.3083305358886719, -0.5331292748451233, -0.9944344162940979, -1.2477184534072876, -1.0441027879714966, -0.7326140403747559, -0.9233478903770447, -0.9036174416542053, -0.9723570942878723, -1.1590242385864258, -1.2220104932785034, -1.0416607856750488, -1.5544706583023071, -1.516602635383606, -0.7813612818717957, -0.9116560816764832, -0.8115423917770386, -0.394992858171463, -0.7776557803153992, -0.8217639923095703, -1.1362566947937012, -0.8873398303985596, -1.4758961200714111, -0.9700138568878174, -0.9795267581939697, -0.8756056427955627, -1.0568737983703613, -1.3211994171142578, -0.27797093987464905, -1.35768723487854, -0.8763537406921387, -0.9582726955413818, -1.1301848888397217, -0.7492287755012512, -1.3241404294967651, -1.4602206945419312, -0.7942926287651062, -1.3924901485443115, -0.6936307549476624, -0.8246791958808899, -0.3804418444633484, 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{"epoch": 37, "f_star": 0.3619941174983978, "n_oracle_calls": 4712, "epoch_fa_scores": [-0.8249480724334717, -0.7307897806167603, -1.897152304649353, -0.8497663736343384, -0.5729096531867981, -1.31974458694458, -0.745854914188385, -0.888626754283905, -0.847746729850769, -1.3474020957946777, -0.7553125619888306, -1.5052580833435059, -1.0080629587173462, -0.9466346502304077, -0.8236761689186096, -1.204673409461975, -0.6403793692588806, -0.4708508849143982, -1.2859508991241455, -1.3951109647750854, -1.1327085494995117, -0.9223331212997437, -1.0526840686798096, -1.1556745767593384, -0.9545218348503113, -0.7004952430725098, -0.9009649157524109, -1.3214871883392334, -1.5874377489089966, -0.4649839699268341, -0.6701114773750305, -1.575745940208435, -0.9265981316566467, -0.6080891489982605, -1.3814393281936646, -1.2515581846237183, -0.5888932347297668, -0.9367122054100037, -0.49108320474624634, -0.21006393432617188, -0.5215258002281189, -0.8456504344940186, -0.9274057745933533, 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{"epoch": 39, "f_star": 0.3619941174983978, "n_oracle_calls": 4960, "epoch_fa_scores": [-1.3041919469833374, -0.6407272815704346, -0.8256212472915649, -0.7058812379837036, -0.9008784294128418, -1.0267159938812256, -1.0880709886550903, -1.023880958557129, -0.9190312027931213, -0.8941904306411743, -1.261987328529358, -0.7151104211807251, -0.7741626501083374, -0.9527060389518738, -0.7437727451324463, -0.9962801933288574, -0.9737272262573242, -0.8968883156776428, -0.8597040772438049, -0.479348361492157, -0.983752429485321, -0.5685107707977295, -1.2992451190948486, -1.0586332082748413, -0.6777242422103882, -0.6509398818016052, -0.741573691368103, -1.2024962902069092, -1.1007524728775024, -1.4395170211791992, -1.5255475044250488, -1.1148035526275635, -1.147545337677002, -1.0243592262268066, -1.0473620891571045, -1.0383586883544922, -0.6109215021133423, -0.9244865775108337, -1.3116275072097778, -0.9974330067634583, -1.4107203483581543, -1.2575446367263794, -0.5661640167236328, 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{"epoch": 42, "f_star": 0.3619941174983978, "n_oracle_calls": 5332, "epoch_fa_scores": [-1.094669222831726, -0.9195666909217834, -0.08747215569019318, -0.6693497896194458, -1.2077831029891968, -1.0969001054763794, -1.4175573587417603, -1.1231049299240112, -0.8755797743797302, -1.0832688808441162, -0.8776203989982605, -0.6545657515525818, -1.0563908815383911, -0.7476597428321838, -0.9110906720161438, -1.3305304050445557, -1.4293360710144043, -0.5444068312644958, -1.1989426612854004, -0.8209111094474792, -1.5033591985702515, -0.856579601764679, -1.3259543180465698, -0.8268300294876099, -1.0797356367111206, -0.964900553226471, -1.3294519186019897, -1.2194585800170898, -0.6937241554260254, -0.8454195261001587, -1.5027018785476685, -1.2032936811447144, -1.1059463024139404, -0.6611337065696716, -1.2014615535736084, -0.9101024866104126, -0.8525409698486328, -1.5353361368179321, -1.1337873935699463, -0.8766614198684692, -0.7782101631164551, -0.8671371936798096, -0.9314879179000854, 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"Clc1ccc(OCC[NH+]2CCC[C@H](c3nn[n-]n3)C2)cc1Cl", "CC(C)(C)C[NH+]1CCC(NC(=O)c2ccc(Cl)nc2)CC1", "Cc1cc(Cl)c(Cl)cc1NC(=O)c1ccn(CC(C)C)n1", "CCc1nc(C2CCN(C(=O)C[C@@H]3CCCN(C)C3)CC2)no1", "CC[NH+]1CCN(C(=O)C[NH+]2CC[C@H](c3ccc(Cl)cc3)C2)CC1"], "t_gen": 40.684, "t_surrogate": 0.0, "t_oracle": 40.684, "t_ddpp": 4.349, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1075, "cumulative_ddpp_steps": 2150, "wall_sec": 1990.179, "elapsed_sec": 45.033}
{"epoch": 43, "f_star": 0.3619941174983978, "n_oracle_calls": 5456, "epoch_fa_scores": [-1.2721457481384277, -0.7921822667121887, -1.56491219997406, -0.8326842784881592, -0.4333292841911316, -0.6328920722007751, -0.8318378925323486, -1.2730166912078857, -1.4485160112380981, -1.6817996501922607, -1.4850938320159912, -1.1323821544647217, -1.1123988628387451, -0.7424296140670776, -1.0178509950637817, -0.45156392455101013, -0.866835355758667, -1.4077308177947998, -0.8714262843132019, -1.28452467918396, -1.1409910917282104, -0.8141998648643494, -1.4588167667388916, -0.5575899481773376, -0.8738933205604553, -0.7938238978385925, -1.2783427238464355, -1.243468165397644, -1.3900195360183716, -1.6605534553527832, -1.1293336153030396, -1.22212815284729, -0.9084174036979675, -0.8316853046417236, -0.989999532699585, -1.0386972427368164, -1.205336570739746, -0.9347914457321167, -0.9230202436447144, -1.672121286392212, -0.4470697343349457, -0.9041053652763367, -1.0383597612380981, 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-0.9213884472846985, -0.7131259441375732, -0.7692774534225464, -1.2492252588272095, -1.0677218437194824, -0.7257481813430786, -1.0930918455123901, -1.4573136568069458, -1.3813786506652832, -0.6028755903244019, -1.0209423303604126, -0.930182933807373, -1.1684918403625488, -0.9884443879127502, -1.4685828685760498, -1.5995701551437378, -0.5075430870056152, -1.7153959274291992, -0.4637877345085144, -0.8260489702224731, -0.4191041588783264, -0.8645264506340027, -0.9480643272399902, -1.5440516471862793, -0.9357836842536926, -0.8734130859375, -0.8292046189308167, -0.876143753528595, -1.0223897695541382, -0.5684904456138611, -1.0267518758773804, -1.4994052648544312, -0.9213489890098572, -1.1444733142852783], "epoch_fa_smiles": ["Cc1ncc(C(=O)N[C@@H]2CCO[C@@H]2c2ccc(Cl)cc2)o1", "c1ccc(N2CCc3nnc(SCc4ccccn4)n3CC2)cc1", "COc1cccc(CNc2ccc(S(C)(=O)=O)cc2)c1", "O=C(Nc1ccc(-c2ccncc2)cc1)c1ccc(Cl)cc1Cl", "Nc1ccc2c(c1)CC[C@@H](C(=O)N1CCN(c3ccc(Cl)cc3)CC1)C2", "Cc1nc(NC(=O)Nc2nc3ccccc3s2)ccc1Br", 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{"epoch": 44, "f_star": 0.3619941174983978, "n_oracle_calls": 5580, "epoch_fa_scores": [-0.8730155825614929, -0.7199287414550781, -1.5030605792999268, -1.4663950204849243, -0.59898841381073, -0.5510922074317932, -0.7438071370124817, -0.9318407773971558, -1.070487380027771, -0.8833605647087097, -0.9570644497871399, -0.570250928401947, -0.2412203699350357, -0.7835379838943481, -0.777285635471344, -0.7311912178993225, -0.8988614678382874, -1.5451444387435913, -0.7155076265335083, -0.9129824638366699, -0.4753875434398651, -0.913438618183136, -1.073451280593872, -0.9530140161514282, -0.9704204797744751, -1.0429966449737549, -1.1527259349822998, -0.732894241809845, -1.5068820714950562, -0.7069885730743408, -0.9977675676345825, -0.8067018985748291, -0.6082450747489929, -1.0562055110931396, -1.2269679307937622, -0.7248206734657288, -1.0033434629440308, -0.7663363218307495, -0.9281703233718872, -1.3229503631591797, -1.1179770231246948, -1.0370014905929565, -1.240871548652649, 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{"epoch": 45, "f_star": 0.3619941174983978, "n_oracle_calls": 5704, "epoch_fa_scores": [-0.580131471157074, -0.8957123160362244, -0.5721495747566223, -0.5975820422172546, -0.2748740315437317, -1.1193370819091797, -0.9920610785484314, -0.8811185359954834, -1.0514436960220337, -0.873450517654419, -0.8978435397148132, -1.2634835243225098, -0.9602169990539551, -1.4433811902999878, -0.7095098495483398, -0.8400140404701233, -1.123457431793213, -1.0935094356536865, -1.8173496723175049, -0.8712835907936096, -0.7332411408424377, -1.3579357862472534, -1.3114120960235596, -1.1963832378387451, -1.6690118312835693, -0.19943436980247498, -0.5063404440879822, -1.7988348007202148, -1.3513303995132446, -0.48443010449409485, -0.44978639483451843, -1.0709987878799438, -0.6285812258720398, -0.9869550466537476, -1.44735848903656, -0.7265262603759766, -1.282418966293335, -1.4906363487243652, -0.8302996158599854, -0.7530474066734314, -1.2078518867492676, -1.4444361925125122, -1.075161337852478, 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{"epoch": 47, "f_star": 0.3619941174983978, "n_oracle_calls": 5952, "epoch_fa_scores": [-0.650617241859436, -0.9007757902145386, -0.9747967720031738, -0.6122955679893494, -1.2739359140396118, -1.3288074731826782, 0.0370747335255146, -0.28145915269851685, -0.8384732007980347, -0.8000576496124268, -1.2194464206695557, -0.8247508406639099, -0.8097764849662781, -1.1137008666992188, -0.8356642723083496, -1.6013047695159912, -0.9610421657562256, -0.7129169702529907, -0.5560598969459534, -0.6472367644309998, -0.6882674694061279, -0.8035962581634521, -1.0473904609680176, -1.2681366205215454, -0.6858486533164978, -1.013460397720337, -1.0844457149505615, -0.45330503582954407, -0.5714888572692871, -0.8124457001686096, -0.9379979968070984, -1.455502986907959, -0.7883180379867554, -0.5622068047523499, -0.07181929796934128, -0.5642735958099365, -0.6685918569564819, -0.2089482843875885, -0.7984822988510132, -0.846836268901825, -0.9076627492904663, -0.9121329188346863, -0.6772434115409851, 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"Cc1ccc(CN2CC[NH+](Cc3ccccc3)[C@H](C)C2)cc1", "Fc1ccc(-c2nc(Cc3ccc4cc(Cl)ccc4c3)no2)cc1F", "Cc1cc(-c2nc(COc3ccccc3F)no2)ccc1Cl", "Fc1ccccc1OCc1nnc(-c2ccc(Cl)c(Cl)c2)o1", "C[NH+]1CCCC2(CCCCC2)C1", "O=C(Nc1nnc(-c2cccs2)s1)c1ccc(Cl)c(Cl)c1", "O=C(NCc1ccc2n[nH]nc2c1)c1ccc(Cl)c(Cl)c1", "Fc1ccccc1OCc1noc(-c2ccc(Cl)c(Cl)c2)n1", "Clc1ccc(Cc2nc(Cc3ccccc3Br)no2)cc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2nnnn2c1", "O=C(NCCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl", "COc1ccc2c(c1)CN(C(=O)Nc1ccc(C)cc1Cl)CC2", "Cn1nccc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)nc1", "O=C(CCOc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1", "Cc1cc(Cl)nc(NCc2ccc(-c3cccnc3)cc2)n1", "Clc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1Cl", "Cc1ccc(C(=O)NCc2ccc3[nH]ncc3c2)cc1C", "Clc1ccc(C[NH+]2CCN(Cc3cccnc3)CC2)cc1Cl", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1", "Clc1ccc2c(c1)nnn2Cc1ccc(-c2cnc3ccccc3n2)cc1", "Clc1ccc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "CCOc1ccc(NCc2ccc(Cl)cc2Cl)cc1", "O=C(Nc1ccc(N2CC[NH2+]CC2)cc1)c1ccc(Cl)cc1Cl", "O=CNCCc1ccc2ccccc2n1", "O=C(NCc1ccc(Cl)c(Cl)c1)[C@@H]1CC[NH+]2CCC[C@@H]2C1", "Cc1ccc(Cl)c(Cl)c1", "Clc1ccc(-c2noc(C[NH+]3CCOC4(CCCCC4)C3)n2)cc1Cl", "COc1ccc(C[NH+]2Cc3nnc(-c4ccc(Cl)cc4)n3C2)cc1", "Fc1ccc(C[NH+]2CCN(Cc3cccc(Br)c3)CC2)cc1"], "t_gen": 40.248, "t_surrogate": 0.0, "t_oracle": 40.248, "t_ddpp": 4.36, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1200, "cumulative_ddpp_steps": 2400, "wall_sec": 2215.469, "elapsed_sec": 44.608}
{"epoch": 48, "f_star": 0.3619941174983978, "n_oracle_calls": 6076, "epoch_fa_scores": [-1.132020115852356, -0.7769065499305725, -0.38291051983833313, -0.6782755255699158, -0.7025267481803894, -0.9992724061012268, -0.7850573658943176, -0.6780074834823608, -0.7890727519989014, -1.0693371295928955, -0.7924734354019165, -1.8726097345352173, -0.7905043959617615, -0.9774374961853027, -1.276771068572998, -1.0802123546600342, -0.6827577948570251, -1.0285327434539795, -0.805109441280365, -0.676732063293457, -0.31347382068634033, -0.537788987159729, -0.3765999972820282, -1.1534297466278076, -0.522926390171051, -0.9095569252967834, -0.7947632670402527, -0.20922164618968964, -0.6739729046821594, -0.8290714621543884, -1.1057742834091187, -0.9341193437576294, -0.5438054203987122, -0.823010265827179, -0.7657405734062195, -0.8120270371437073, -1.0317776203155518, -1.1907353401184082, -0.7989729642868042, -0.7109470367431641, -0.740204393863678, -0.9981660842895508, -0.8068714737892151, 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-0.7273018956184387, -0.9319233894348145, -0.8141677379608154, -0.5888468027114868, -1.077927589416504, -0.7456139922142029, -1.209052562713623, -0.798206627368927, -0.739447295665741, -0.8880083560943604, -0.9218378067016602, -0.6104898452758789, -0.9759501218795776, -0.8501986861228943, -1.2836600542068481, -0.6132231950759888, -1.1042020320892334, -1.9418836832046509, -0.5487326383590698, -1.0354446172714233, -0.7185518741607666, -1.1208720207214355, -1.0565165281295776, -1.0169978141784668, -1.0408133268356323, -0.7456894516944885, -0.7077819108963013, -0.9588242173194885, -0.8007016181945801, -0.9714869260787964, -0.8027926683425903, -0.8844904899597168, -0.984430730342865, -1.2146716117858887], "epoch_fa_smiles": ["NS(=O)(=O)c1cccc(NC(=O)c2ccc3c(c2)CCC3)c1", "Cn1ncc(NC(=O)c2ccc(Cl)cc2)c1-c1nn[n-]n1", "Fc1cc(F)c2c(c1)[C@H](N1CC[NH+](Cc3ccc(Cl)cc3)CC1)CC2", "C[NH+]1CCN(c2ccc(C(=O)Nc3ncccc3Br)cn2)CC1", "O=C(CCc1nnc(-c2ccccc2)s1)Nc1ncncc1Br", "O=C(Cc1nccnc1Cl)Nc1ccc(-c2ccccc2)cc1", "Cc1nnc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)s1", "Fc1cc(F)c(Nc2nnc(Cc3ccccc3)s2)cc1F", "[NH3+][C@H]1CC[C@@H](C(=O)N2CC[NH+](Cc3ncccc3Cl)CC2)CC1", "O=C(c1ccccc1O)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1oc2cc(Cl)ccc2c1CNC(=O)[C@@H]1CCCSC1", "SCc1ccc(Cl)cc1", "O=C(Nc1ccccc1Cl)[C@@H]1CCCC[C@@H]1c1cccc(Cl)c1", "COc1cccc(C(=O)N2CCC[C@@H](c3ccc(Cl)cc3)C2)n1", "c1ccc(C[NH+]2CCN(C[C@@H]3CCc4ccccc4O3)CC2)nc1", "CS(=O)(=O)c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1", "O=C(NCc1cc(Cl)cc(Cl)c1)c1nc2ccccc2s1", "CC1=C(C(=O)N[C@@H]2CCO[C@@H](c3ccc(Cl)cc3)C2)C[C@H](C)O1", "O=C(Nc1ccc(Cl)c(F)c1)c1cn[nH]c1C1CCCC1", "Cc1nnc(C[C@@H]2CCCN2C(=O)c2ccc(Cl)cc2)s1", "O=C(c1ccc2cc(Br)ccc2n1)N1CCN(c2ccc(Cl)cc2)CC1", "O=C(Nc1ccc(F)cc1F)[C@@H]1CCCN1c1ncccc1Cl", "Cc1cc(C(=O)N2CCC(c3ccc(Cl)cc3)CC2)c2ccccc2n1", "Nc1cc(F)ccc1C(=O)N1CCN(Cc2ccccc2)CC1", "CCc1noc([C@@H]2CCCN(C(=O)c3cc(Cl)ccc3F)C2)n1", "CCc1ccc(C(=O)N2CCN(c3ccc(Br)cn3)CC2)cc1", "C[C@@H]1CN(C(=O)c2ccc(N3CCC(C)(C)CC3)nn2)C[C@H](C)O1", "O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2ccc(F)c(Cl)c2)CC1", 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{"epoch": 49, "f_star": 0.3619941174983978, "n_oracle_calls": 6200, "epoch_fa_scores": [-1.0049489736557007, -0.9504242539405823, -1.1040278673171997, -0.9596206545829773, -0.6829034090042114, -0.6665868759155273, -1.084519863128662, -1.3537143468856812, -0.8257706761360168, -0.6621333360671997, -1.4758268594741821, -0.49270543456077576, -0.7312148809432983, -0.7488495111465454, -1.4836169481277466, -0.9399010539054871, -0.7877721190452576, -0.7361671328544617, -1.4377833604812622, -1.12411367893219, -1.1061569452285767, -0.5197647213935852, -0.669331967830658, -0.9300771951675415, -0.7999805808067322, -0.8936541676521301, -0.7215632200241089, -0.6159554123878479, -1.1238224506378174, -0.37548044323921204, -1.4070312976837158, -0.9240463972091675, -0.9495875239372253, -1.5408523082733154, -0.9135569334030151, -0.8198086619377136, -0.7833096385002136, -0.9212119579315186, -0.7670906186103821, -0.8222241401672363, -0.8613227605819702, -0.8488954305648804, -0.8825311064720154, 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{"epoch": 50, "f_star": 0.3619941174983978, "n_oracle_calls": 6324, "epoch_fa_scores": [-1.1211761236190796, -0.7226366996765137, -0.43031179904937744, -1.0934183597564697, -1.0138165950775146, -0.9033366441726685, -1.0094082355499268, -0.853712260723114, -1.0742223262786865, -0.6018401384353638, -0.913318932056427, -0.9397284984588623, -1.0627888441085815, -1.3458950519561768, -0.942337691783905, -0.8434532880783081, -1.2422895431518555, -1.1641536951065063, -0.8029040694236755, -1.4664421081542969, -0.7045640349388123, -1.2638530731201172, -0.5404999852180481, -1.0907729864120483, -0.6793175935745239, -1.039620041847229, -1.1523710489273071, -0.8809970021247864, -0.6832947134971619, -0.7628774046897888, -0.7975040078163147, -0.5417858362197876, -1.2992489337921143, -0.7229956388473511, -0.984336793422699, -0.7175660729408264, -0.7576675415039062, -0.28011250495910645, -1.5925300121307373, -0.8001968264579773, -0.6683459281921387, -0.5853222012519836, -0.9234873056411743, 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"[NH3+][C@@H](Cc1ccc(Cl)nc1)C(=O)NCCc1ccccc1", "COc1ccc(Cl)cc1C(=O)N1CCN(c2ncccn2)CC1", "CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)cc1F"], "t_gen": 41.992, "t_surrogate": 0.0, "t_oracle": 41.992, "t_ddpp": 5.531, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1275, "cumulative_ddpp_steps": 2550, "wall_sec": 2355.352, "elapsed_sec": 47.523}
{"epoch": 51, "f_star": 0.3619941174983978, "n_oracle_calls": 6448, "epoch_fa_scores": [-0.9714197516441345, -0.8780614137649536, -1.0374410152435303, -1.551060676574707, -0.6874849200248718, -1.5167206525802612, -1.2376208305358887, -1.2596246004104614, -0.18511897325515747, -0.8410671949386597, -0.20744264125823975, -0.6894314289093018, -0.961190938949585, -1.2804961204528809, -1.1649178266525269, -0.8978382349014282, -0.7645629048347473, -0.8794088363647461, -0.8839242458343506, -0.7458540201187134, -1.7189403772354126, -1.2227634191513062, -1.7750314474105835, -0.6419697403907776, -0.8285607099533081, -1.1543560028076172, -0.9725512266159058, -0.6635112166404724, -0.7614497542381287, -1.1902638673782349, -1.093037724494934, -1.6027333736419678, -0.9919918775558472, -1.0316177606582642, -0.6872673034667969, -0.8628092408180237, -1.3041400909423828, -1.4278303384780884, -1.2260687351226807, -0.8775898218154907, -0.6098873615264893, -1.413742184638977, -1.0361398458480835, 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{"epoch": 52, "f_star": 0.3619941174983978, "n_oracle_calls": 6572, "epoch_fa_scores": [-1.0224448442459106, -0.3961397409439087, -1.3315925598144531, -0.7955918312072754, -0.9604322910308838, -1.0228937864303589, -1.2110106945037842, -1.008178472518921, -1.0032477378845215, -0.47873929142951965, -1.3721415996551514, -0.8495270609855652, -0.869116485118866, -0.9775456190109253, -0.7986600399017334, -0.6968814134597778, -0.6935718655586243, -1.0721626281738281, -1.1183924674987793, -1.2784779071807861, -0.9998830556869507, -0.5671945810317993, -1.5647156238555908, -0.502827525138855, -0.9706214070320129, -0.4594389796257019, -1.538631558418274, -1.0770713090896606, -0.6292768120765686, -1.0744242668151855, -0.6118821501731873, -0.6735987663269043, -0.8591433763504028, -0.8036794066429138, -0.5562131404876709, -0.5847089886665344, -1.0064795017242432, -1.1197710037231445, -1.4363892078399658, -0.8591673374176025, -0.4323168694972992, -0.67984539270401, -0.7990779876708984, 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"O=C(Nc1nsc2ccccc12)c1ccc(-c2nn[n-]n2)nc1", "Cn1cc(-c2nnc(NC(=O)c3ccc(Cl)cc3)s2)cn1"], "t_gen": 39.916, "t_surrogate": 0.0, "t_oracle": 39.916, "t_ddpp": 4.912, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1325, "cumulative_ddpp_steps": 2650, "wall_sec": 2444.997, "elapsed_sec": 44.828}
{"epoch": 53, "f_star": 0.3619941174983978, "n_oracle_calls": 6696, "epoch_fa_scores": [-1.3052327632904053, -1.0303808450698853, -0.8730645179748535, -0.698906660079956, -0.6344943046569824, -0.7102010250091553, -0.7130691409111023, -0.7719901204109192, -1.2490648031234741, -0.7326268553733826, -1.390498161315918, -1.0283992290496826, -1.2547733783721924, -0.7225149869918823, -1.4313379526138306, -0.8334543704986572, -0.7334758639335632, -0.7458474636077881, -1.281087040901184, -0.8077826499938965, -0.7244231104850769, -0.6474576592445374, -0.90327388048172, -1.2484078407287598, -0.8235488533973694, -0.9306398630142212, -0.5867800116539001, -1.0721800327301025, -0.727263331413269, -0.8891982436180115, -0.7742204070091248, -0.7254107594490051, -0.7908923029899597, -1.149003505706787, -0.6130939722061157, -0.8275941014289856, -1.3624937534332275, -0.9785454869270325, -0.6185940504074097, -0.47384434938430786, -1.1884874105453491, -1.0613154172897339, -0.9825899600982666, 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{"epoch": 54, "f_star": 0.3619941174983978, "n_oracle_calls": 6820, "epoch_fa_scores": [-1.1554218530654907, -1.2381025552749634, -1.3460402488708496, -0.7360742092132568, -1.3143538236618042, -1.7570462226867676, -1.0251303911209106, -0.7660135626792908, -0.8472664952278137, -1.4413012266159058, -0.5956802368164062, -0.9343435764312744, -0.8057790994644165, -1.0115621089935303, -0.8935626745223999, -0.8342071175575256, -0.6345721483230591, -1.6106274127960205, -1.2175573110580444, -0.44132208824157715, -1.5460196733474731, -0.5711756944656372, -0.9020170569419861, -1.3115099668502808, -1.3428858518600464, -0.6815782189369202, -0.7453007698059082, -1.9775155782699585, -1.0132111310958862, -0.7454964518547058, -1.5101159811019897, -0.7251123189926147, -1.2860466241836548, -0.8238001465797424, -1.7570457458496094, -0.8605272769927979, -0.9702285528182983, -1.0712558031082153, -0.6480002403259277, -1.8386386632919312, -1.2303956747055054, -0.6926276087760925, -1.0146539211273193, 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{"epoch": 55, "f_star": 0.3619941174983978, "n_oracle_calls": 6944, "epoch_fa_scores": [-0.6726034879684448, -1.1182116270065308, -0.8802788853645325, -1.0980093479156494, -0.5327931046485901, -1.9553377628326416, -0.9946317672729492, -0.7204409241676331, -0.7762686014175415, -0.8905347585678101, -0.6875572204589844, -0.8138509392738342, -0.7733840942382812, -1.7673945426940918, -1.6686495542526245, -1.683315634727478, -0.8311887979507446, -0.4494771659374237, -0.9801731705665588, -1.3646643161773682, -0.7432331442832947, -0.8881285786628723, -1.3245153427124023, -1.130988597869873, -0.7754930257797241, -1.805855631828308, -0.9767990708351135, -0.791731595993042, -0.9460005760192871, -0.7070130109786987, -0.930754542350769, -0.8829219937324524, -0.6997126936912537, -0.833903968334198, -1.2893813848495483, -0.8001572489738464, -1.1438112258911133, -0.86371910572052, -0.7598075270652771, -0.8108778595924377, -1.535354733467102, -1.3224338293075562, -1.3998712301254272, 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{"epoch": 56, "f_star": 0.3619941174983978, "n_oracle_calls": 7068, "epoch_fa_scores": [-1.1082606315612793, -1.5542196035385132, -0.6906768083572388, -0.6376948356628418, -1.0150398015975952, -1.2425329685211182, -0.8986940979957581, -1.2084825038909912, -1.0472092628479004, -1.14418625831604, -0.9073575735092163, -1.1058663129806519, -1.4753245115280151, -1.0467833280563354, -1.3627482652664185, -0.8399567604064941, -0.7883575558662415, -1.48801851272583, -1.177203893661499, -1.7226536273956299, -1.621974229812622, -1.329962968826294, -1.8342925310134888, -1.4548759460449219, -1.6688257455825806, -0.9726445078849792, -1.5444706678390503, -0.7764878273010254, -1.868116855621338, -1.4456061124801636, -0.7133115530014038, -1.4833725690841675, -1.0218567848205566, -1.4797240495681763, -1.2069933414459229, -1.1663671731948853, -0.851417064666748, -0.7772996425628662, -0.8961896896362305, -0.6124546527862549, -1.068655014038086, -0.7394962310791016, -0.9530906677246094, 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"n_valid": 124, "cumulative_diffusion_passes": 1425, "cumulative_ddpp_steps": 2850, "wall_sec": 2626.612, "elapsed_sec": 46.054}
{"epoch": 57, "f_star": 0.3619941174983978, "n_oracle_calls": 7192, "epoch_fa_scores": [-0.9570410251617432, -1.108924150466919, -0.8632277846336365, -0.5885079503059387, -0.5904930233955383, -0.39041468501091003, -0.8401591777801514, -1.1000174283981323, -0.5232248902320862, -1.6241891384124756, -1.0070282220840454, -0.8174155950546265, -0.9070406556129456, -0.8279838562011719, -0.9802622199058533, -1.5970691442489624, -0.7057108283042908, -0.6788597106933594, -0.9594773054122925, -0.6982579231262207, -0.768031656742096, -0.9147917628288269, -1.9113537073135376, -0.684959888458252, -0.934587836265564, -0.7242847681045532, -0.8711561560630798, -0.6785529851913452, -0.563616931438446, -0.9216524362564087, -0.7966166138648987, -0.8092579245567322, -0.7956539392471313, -0.8233193755149841, -0.7376582622528076, -0.9306814670562744, -0.7775063514709473, -1.062591314315796, -1.5528579950332642, -0.6161347031593323, -0.9440751075744629, -0.9455173015594482, -0.9663648009300232, 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"O=C(Nc1ccc(Cl)cc1)C1CCN(c2ncccc2Cl)CC1", "O=C(Nc1cnc(F)nc1)C(=O)Nc1cccc(Cl)c1", "O=C(NCc1cc(Cl)ccc1Cl)c1nc2n(n1)CCCC2", "O=C(NCc1ccccc1)Nc1ccc(Cl)cc1", "C1=CCN(c2nnc(N3CCCCC3)n2Cc2ccccn2)C1", "Cc1cnc(NC(=O)[C@@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "CC(=O)N1CCN(C(=O)c2ccc(-c3nn[n-]n3)cc2)CC1", "Clc1ccc(CNc2nccc(-c3ccc(Cl)cc3)n2)cc1", "CC(C)c1nnc([C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)o1", "NC(=O)N1CCN(c2ncccn2)CC1", "COc1ccc(CC(=O)Nc2nnc3cc(Br)ccc3n2)cc1", "Cc1nc2ncc(C(=O)NCc3ccc(Cl)cc3)cc2s1", "C[NH+]1CCN(c2ncccc2NC(=O)c2ccc(F)cc2)CC1", "O=C(Nc1cc(F)ccn1)Nc1nc2cc(Cl)ccc2s1", "Cc1cc(Sc2ccc(Cl)cc2)nc(Nc2ccccn2)n1", "Cc1nnc(NC(=O)Cc2ccc(-c3nn[n-]n3)cc2)s1", "c1ccc(-c2ccccc2)cc1", "Clc1ccc(CSc2nc(-c3ccc(Cl)cc3Cl)no2)cc1", "Cc1nc(-c2ccc(NC(=O)c3nnc(C)s3)cc2)no1", "Clc1ccc(-c2ccc(CNc3ncc(Cl)nn3)cc2)cc1", "Cc1cc(NC(=O)c2cncs2)n(-c2ccc(Cl)cc2)n1", "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n[nH]1", "Cc1nnc(SCc2ccc(Cl)cc2)n1-c1cccnc1Cl", "Clc1ccc(CNc2ccnc(-c3ccccc3)n2)cc1Cl", "O=C(Nc1ccc(F)cc1)Nc1nc2cc(Cl)ccc2s1", 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"Cn1nc(-c2ccc(Cl)cc2)nc1SCc1cccc(Cl)c1", "Fc1cc(CNc2ncc(-c3nc[nH]n3)cc2Cl)ccc1Cl", "Cc1nc(Cl)c(Cl)nc1CNC(=O)c1cc(Cl)ccc1Cl", "Fc1ccc(-c2noc(COc3ccc(Cl)cc3Cl)n2)cc1", "Clc1ccc(-c2n[nH]c(SCc3ccc(Cl)cc3Cl)n2)cc1", "Cc1nsc(CN2CC[NH+]([C@@H](C)c3ccc(Cl)cc3)CC2)n1", "Cc1ncnc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)n1", "Cc1ccc(O[C@@H](C)C(=O)Nc2ncc(Cl)cc2Cl)cc1", "Cc1cnc(C[NH+]2CCN(Cc3ccc(Cl)cc3)[C@H](C)C2)s1", "Fc1ccc(-c2noc(SCc3ccc(Cl)cc3Cl)n2)cc1", "Clc1cccc(-c2nsc(CNc3ccc(Cl)cc3Cl)n2)c1", "c1cc(N2CC[NH+](Cc3ccc(-c4nn[n-]n4)cc3)CC2)ncn1", "c1cnc(C[NH+]2CCN(c3ccc(-c4nn[n-]n4)cc3)CC2)nc1", "COc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2)cn1", "CN(C)C(=O)C(=O)Nc1ccnn1-c1ccc(Cl)cc1", "O=C(Nc1ccc(-c2ccccc2)nn1)c1ccc(F)cc1Cl", "Cc1ccc(C(=O)NC2CCN(c3ccccc3Cl)CC2)cn1", "O=C(NC[C@@H]1CCCCO1)Nc1ccc(Br)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "Fc1ccc(CNc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1", "Clc1ccc(-c2nonc2CNc2ncc(Cl)cc2Cl)cc1", "O=C(NCC1CC1)c1cccc(-c2nc[nH]n2)c1", "c1cc(C[NH2+]Cc2ccc(-c3nc[n-]n3)nc2)sn1", 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37.93, "t_ddpp": 4.641, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1450, "cumulative_ddpp_steps": 2900, "wall_sec": 2669.183, "elapsed_sec": 42.571}
{"epoch": 58, "f_star": 0.3619941174983978, "n_oracle_calls": 7316, "epoch_fa_scores": [-1.6308262348175049, -0.5650663375854492, -0.7929930090904236, -0.8905673623085022, -1.9632177352905273, -0.49237847328186035, -1.999674677848816, -2.04394268989563, -1.3359651565551758, -0.8922920823097229, -1.800731897354126, -1.5063104629516602, -2.043943405151367, -2.043942451477051, -0.6712305545806885, -1.222740650177002, -2.0439436435699463, -2.043943405151367, -2.0227460861206055, -1.41079580783844, -1.0351070165634155, -0.7493829131126404, -2.043943166732788, -1.7649037837982178, -0.6120891571044922, -0.7315897345542908, -0.6592397689819336, -1.1216610670089722, -2.043943405151367, -1.733332633972168, -5.0, -0.8885453343391418, -1.4614988565444946, -0.8250101804733276, -0.7250823974609375, -0.5484982132911682, -0.9151194095611572, -1.6703945398330688, -1.5926979780197144, -0.5078854560852051, -0.8531396985054016, -0.8120954036712646, -0.9131048917770386, -0.902561366558075, 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{"epoch": 59, "f_star": 0.3619941174983978, "n_oracle_calls": 7440, "epoch_fa_scores": [0.15655438601970673, -0.9503398537635803, -0.8993324041366577, -1.1195052862167358, -1.4901126623153687, -1.0699464082717896, -1.4687867164611816, -1.0271434783935547, -0.460337370634079, -1.0474340915679932, -0.6766197681427002, -1.0025304555892944, -1.317371129989624, -0.955950915813446, -1.6925504207611084, -0.7849249839782715, -1.1099611520767212, -0.988217830657959, -0.9424307942390442, -0.8874338269233704, -1.0791929960250854, -0.9702060222625732, -0.7550162076950073, -1.21097993850708, -1.2729763984680176, -0.5879407525062561, -1.5241880416870117, -0.5855673551559448, -0.9879075288772583, -1.1593599319458008, -0.8441492319107056, -1.3473913669586182, -1.0359946489334106, -0.9506891369819641, -0.9752669930458069, -0.30668142437934875, -0.6857331991195679, -0.994158148765564, -1.2325711250305176, -0.972560703754425, -0.509892463684082, -0.8289318084716797, -1.3516416549682617, 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{"epoch": 64, "f_star": 0.3619941174983978, "n_oracle_calls": 8060, "epoch_fa_scores": [-0.700925886631012, -0.7542737722396851, -1.1328901052474976, -1.6782023906707764, -0.855192244052887, -0.917547345161438, -1.0602961778640747, -1.199191927909851, -1.0752558708190918, -0.8835169076919556, -1.0483860969543457, -1.1458059549331665, -0.8774107694625854, -0.5851460099220276, -0.6067754626274109, -0.7100933194160461, -0.47638988494873047, -1.0594313144683838, -1.3903064727783203, -0.7963244915008545, -1.2832553386688232, -0.9573290944099426, -1.3010575771331787, -1.4536283016204834, -0.7681516408920288, -1.7704367637634277, -1.00441575050354, -0.979069709777832, -1.8342547416687012, -1.0662188529968262, -0.8168755173683167, -0.5149747133255005, -1.7141941785812378, -0.7687204480171204, -0.9176510572433472, -1.2835465669631958, -0.7928999066352844, -1.834833025932312, -0.9674864411354065, -0.525867223739624, -0.7070343494415283, -0.7398661971092224, -0.9654926061630249, 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"n_valid": 124, "cumulative_diffusion_passes": 1625, "cumulative_ddpp_steps": 3250, "wall_sec": 2993.143, "elapsed_sec": 45.89}
{"epoch": 65, "f_star": 0.3619941174983978, "n_oracle_calls": 8184, "epoch_fa_scores": [-0.8933425545692444, -0.7468174695968628, -0.9160749316215515, -0.8073989152908325, -0.37557852268218994, -1.2259632349014282, -0.8705074191093445, -1.039654016494751, -0.9857314229011536, -0.5222471356391907, -1.1790624856948853, -0.6056614518165588, -0.9736770391464233, -0.7809709310531616, -0.9098047018051147, -1.0318381786346436, -0.8660579323768616, -0.6019423007965088, -1.0151629447937012, -1.0602850914001465, -0.5867994427680969, -0.6175537109375, -1.2676873207092285, -1.2933255434036255, -0.8402333855628967, -1.8726043701171875, -1.1279850006103516, -1.877028226852417, -0.9387688636779785, -1.0758951902389526, -0.6037175059318542, -0.7914209961891174, -0.6126903295516968, -0.9772483110427856, -0.736528754234314, -0.825436532497406, -0.8342958688735962, -0.9726545810699463, -0.9982436895370483, -0.6614497900009155, -0.8136075735092163, -0.5552254319190979, -0.8844996690750122, 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"t_surrogate": 0.0, "t_oracle": 40.064, "t_ddpp": 5.138, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1650, "cumulative_ddpp_steps": 3300, "wall_sec": 3038.349, "elapsed_sec": 45.201}
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"O=C(NCc1ccccc1)Nc1ccc(Cl)nn1", "Cc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)n[nH]1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(N[C@@H]1CC12CCCOC2)N1CCO[C@@H](c2ccccc2)C1", "c1ccc(CN2CCN(CC3CCC4CCCCC4O3)CC2)cc1", "Clc1ccccc1Cl", "Nn1c(NCc2cccc(Cl)c2)nnc1-c1ccc(Cl)cc1", "CC(=O)c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)nc1", "Cc1cccc(NC(=O)C(=O)Nc2ccc(C)nc2)c1", "O=C(CC1CCOCC1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Clc1ccc(C[NH+]2CCN(Cc3cnc(Cl)nc3)CC2)cc1", "O=C(COc1ccccc1Cl)N1CCN(c2ccccc2)CC1", "O=C(Nc1ncc(-c2ccccc2Cl)s1)c1ccc(Cl)cc1Cl", "Clc1ccccc1-c1noc(C2CCN(CC3CCCC3)CC2)n1", "O=C(Cc1ccccc1Cl)Nc1nnc(-c2ccc(F)cc2)o1", "Cn1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n[nH]1", "O=C(Cc1ccc(F)cc1)NCc1nc2ncccc2s1", "O=C(N[C@@H]1CCCN(c2ccncc2)C1)c1ccc(F)cc1F", "c1ccc(-c2nsc(C[NH+]3CCN(c4ncccn4)CC3)n2)cc1", "O=C(NC[C@@H](O)Cc1ccncc1)c1ccc(Cl)c(Cl)c1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1cnc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)nc1", "O=C(NC1CN(c2ccc(Cl)cc2)C1)c1cnc(Cl)cn1", 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"t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1700, "cumulative_ddpp_steps": 3400, "wall_sec": 3128.946, "elapsed_sec": 45.125}
{"epoch": 68, "f_star": 0.3619941174983978, "n_oracle_calls": 8556, "epoch_fa_scores": [-0.962102472782135, -0.7632216215133667, -0.9472268223762512, -1.1486127376556396, -0.8277204632759094, -0.9331434369087219, -0.6732169389724731, -0.7751508355140686, -1.993265986442566, -0.7617729306221008, -1.2194403409957886, -0.8425318002700806, -1.747073769569397, -1.1851555109024048, -0.8084364533424377, -1.2075819969177246, -0.6950435042381287, -0.9847586750984192, -0.9911749362945557, -0.6452645063400269, -0.7861528396606445, -1.3136518001556396, -0.9692484736442566, -0.8430864214897156, -0.8610538840293884, -0.7588379383087158, -0.8048800230026245, -1.3046656847000122, -1.016127109527588, -1.400575876235962, -1.0020663738250732, -0.7430814504623413, -0.9770562648773193, -0.5080257058143616, -0.6056560277938843, -0.6276154518127441, -0.7062162756919861, -0.6569862365722656, -0.8976098299026489, -1.0437533855438232, -0.3610132932662964, -1.1260876655578613, -1.7384223937988281, 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-0.6213188767433167, -1.29358971118927, -1.5121006965637207, -1.3425596952438354, -0.6935796141624451, -0.7967224717140198, -0.9497833847999573, -1.1717956066131592, -0.6300448775291443, -0.6567931771278381, -0.86141437292099, -0.5695120096206665, -1.2249685525894165, -1.1024707555770874, -0.5655612349510193, -0.8241177797317505, -0.6396880745887756, -1.083066463470459, -1.0058695077896118, -0.49019888043403625, -0.7204687595367432, -0.7671175003051758, -1.3012330532073975, -0.4120413362979889, -0.7778469920158386, -0.8522282838821411, -0.47463250160217285, -0.8048259019851685, -0.5685499310493469, -0.7471029162406921, -0.6556771397590637, -0.9024260640144348, -1.0818058252334595], "epoch_fa_smiles": ["O=C(c1ccc(F)cc1)N1CCN(C(=O)c2cnns2)CC1", "COc1ccc(-c2nsc(SCC(O)=Nc3nncs3)n2)cc1", "Clc1ccc(CNC2CCN(c3ccccc3)CC2)cc1Cl", "Cc1nnc(CCSCc2ccc(Cl)cc2)s1", "O=C(c1ccc(Cl)nc1)N1CCN(Cc2ccccc2F)CC1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(Nc1ncc2[nH]ncc2n1)c1scnc1-c1ccccc1", 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"t_surrogate": 0.0, "t_oracle": 39.464, "t_ddpp": 5.099, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1725, "cumulative_ddpp_steps": 3450, "wall_sec": 3173.51, "elapsed_sec": 44.563}
{"epoch": 69, "f_star": 0.3619941174983978, "n_oracle_calls": 8680, "epoch_fa_scores": [-0.962444007396698, -1.1210718154907227, -0.9222911596298218, -0.9318092465400696, -1.0494322776794434, -1.219394326210022, -0.6006316542625427, -0.40443480014801025, -1.5558170080184937, -0.7015456557273865, -0.8305690288543701, -1.78621506690979, -0.9936456084251404, -0.5937464833259583, -0.8385812044143677, -1.3601884841918945, -1.248833417892456, -0.8654072880744934, -0.9187177419662476, -1.0817134380340576, -1.0023860931396484, -0.6813156604766846, -0.998071551322937, -0.8762089014053345, -1.5046972036361694, -1.5019398927688599, -0.6283406019210815, -0.6016005873680115, -0.8384233713150024, -1.0755895376205444, -1.0384395122528076, -0.7848777174949646, -0.536544144153595, -0.4432753622531891, -0.7939646244049072, -0.8559816479682922, -0.5401193499565125, -1.4482940435409546, -1.0401556491851807, -0.8544516563415527, -0.64111328125, -0.7407567501068115, -0.6708093881607056, -0.7220657467842102, 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{"epoch": 70, "f_star": 0.3619941174983978, "n_oracle_calls": 8804, "epoch_fa_scores": [-0.7761412858963013, -1.2794982194900513, -0.8562621474266052, -0.8739120364189148, -0.8556235432624817, -0.7243431210517883, -0.6879209280014038, -0.45540791749954224, -0.5470117330551147, -1.4524626731872559, -0.9517433047294617, -0.9707622528076172, -1.0428944826126099, -0.911125898361206, -0.9180923700332642, -1.1482092142105103, -0.536465585231781, -0.943402111530304, -0.8821282982826233, -0.43193182349205017, -0.9267295598983765, -1.1069612503051758, -0.8658357262611389, -0.5432757139205933, -0.9170456528663635, -1.3797732591629028, -0.8124852180480957, -0.851978063583374, -1.3647570610046387, -0.5956199169158936, -1.0066708326339722, -0.5567697882652283, -0.6997087597846985, -0.9460816383361816, -0.9992066025733948, -0.6307938098907471, -1.2639031410217285, -0.7164990305900574, -1.2544689178466797, -1.2224334478378296, -0.7969681024551392, -1.544610857963562, -0.5468385219573975, 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"CCCC[C@H]1CCCN1C=O", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1"], "t_gen": 40.284, "t_surrogate": 0.0, "t_oracle": 40.284, "t_ddpp": 4.887, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1850, "cumulative_ddpp_steps": 3700, "wall_sec": 3420.927, "elapsed_sec": 45.171}
{"epoch": 74, "f_star": 0.3619941174983978, "n_oracle_calls": 9300, "epoch_fa_scores": [-0.8895211815834045, -0.797112226486206, -0.8617634177207947, -0.9461589455604553, -1.6521472930908203, -1.5061264038085938, -1.0757012367248535, -1.1816867589950562, -0.7893730998039246, -0.828435480594635, -1.31412935256958, -0.4701160192489624, -0.9064909815788269, -0.8128035068511963, -0.8288519382476807, -0.7843689322471619, -0.7362650036811829, -0.5916792154312134, -1.4534175395965576, -1.0332057476043701, -1.3636481761932373, -0.7109658122062683, -1.6130911111831665, -1.005452036857605, -0.829714298248291, -1.5441410541534424, -1.7641035318374634, -0.780933141708374, -1.0316177606582642, -1.0531771183013916, -0.9780576229095459, -0.6511572599411011, -0.73697829246521, -0.9941705465316772, -0.5898640155792236, -0.7909771203994751, -0.9379750490188599, -0.4612000286579132, -0.8255640864372253, -0.8835466504096985, -1.4200443029403687, -0.9436934590339661, -0.8129279017448425, 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"t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1875, "cumulative_ddpp_steps": 3750, "wall_sec": 3466.571, "elapsed_sec": 45.643}
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{"epoch": 79, "f_star": 0.3619941174983978, "n_oracle_calls": 9920, "epoch_fa_scores": [-1.1423070430755615, -0.6487434506416321, -0.9370754361152649, -0.6942418813705444, -0.8673091530799866, -0.5306246876716614, -0.7272988557815552, -0.7277923822402954, -0.6117076277732849, -0.28121235966682434, -0.6579586267471313, -1.4386568069458008, -0.48427310585975647, -0.6116203665733337, -1.2433719635009766, -0.7223294377326965, -0.5906760692596436, -0.4987946152687073, -0.6633989214897156, -0.3649894893169403, -0.7528159022331238, -0.7596511244773865, -0.8507624864578247, -0.8231949210166931, -0.5808486342430115, -1.8170796632766724, 0.011324589140713215, -0.6105651259422302, -1.7997663021087646, -0.8173906803131104, -0.986910879611969, -0.9633176922798157, -0.38044461607933044, -0.840602695941925, -0.685674786567688, -0.5116360187530518, -1.6537669897079468, -0.8587353825569153, -0.4285111129283905, -0.7245345711708069, -0.20875771343708038, -0.7784218192100525, -0.9093782305717468, 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{"epoch": 80, "f_star": 0.3619941174983978, "n_oracle_calls": 10044, "epoch_fa_scores": [-0.5498024821281433, -0.4643120765686035, -0.681559681892395, -1.1351852416992188, -0.7390609383583069, -0.7152659893035889, -1.2818485498428345, -0.5702559351921082, -0.9087845087051392, -1.996878981590271, -0.6688217520713806, -0.6611092686653137, -0.3437187969684601, -0.8164786696434021, -0.6760186553001404, -0.6517843008041382, -0.8818228244781494, -0.8950200080871582, -0.5571153163909912, -0.8014308214187622, -0.9659650325775146, -1.2327733039855957, -0.8882423639297485, -0.9715883135795593, -1.2642595767974854, -0.547397255897522, -0.7665733098983765, -0.5962131023406982, -1.6609551906585693, -0.8202309012413025, -0.5915072560310364, -0.7939035892486572, -0.3303731679916382, -0.6689491271972656, -0.9548048973083496, -0.47789525985717773, -1.191884160041809, -0.31805431842803955, -1.0187979936599731, -1.0306107997894287, -0.6750496029853821, -1.232279896736145, -0.7058524489402771, 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"O=C(Nc1ncc(-c2nn[n-]n2)s1)c1ccc(Cl)c(Cl)c1", "CCSc1nnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccccn1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1cnc2n1CCCC2", "O=C(NCc1ccc(Cl)c(Cl)c1)[C@@H]1CCc2n[nH]nc2C1", "Cc1cc(C(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)n(C)n1", "Cn1cnnc1CN1CCCC(Cc2ccc(Cl)c(Cl)c2)C1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)nc1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)s1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "O=C(Nc1ncccn1)c1ccc(-c2ccc(Cl)cc2Cl)nc1", "NC(=O)c1ccc2ccccc2n1", "O=C(NCc1ccc(F)c(Cl)c1)c1nnc2ccccn12", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cn1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "Clc1ccc(-n2nnc(SCc3ccc(Cl)cc3Cl)n2)cc1", "Cc1nc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cs1", "c1cc(N2CCSCC2)nc(Nc2ccc(-c3nn[n-]n3)cc2)n1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)[C@@H]1CC[C@@H](F)C1", "O=C(N[C@@H]1CCC[C@@H](c2ccccc2)C1)c1ccc(F)cc1Cl", "Cc1cc(C(=O)N[C@H]2CC[NH2+]C[C@@H]2c2ccccc2)c(Cl)cn1", "C[C@H]1CC[C@@H](C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)C1", "Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2nc(C)ns2)nn1", 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"Cc1cc(C(=O)Nc2nc(C3CCCC3)ns2)ccc1Cl", "CC[C@H]([NH3+])CNC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)cs1", "O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2ncsc2n1", "Cc1ncc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C1C[C@H]([NH2+]Cc2cccnc2)CN1c1ccc(Cl)cc1"], "t_gen": 41.354, "t_surrogate": 0.0, "t_oracle": 41.354, "t_ddpp": 4.826, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2025, "cumulative_ddpp_steps": 4050, "wall_sec": 3743.98, "elapsed_sec": 46.18}
{"epoch": 81, "f_star": 0.3619941174983978, "n_oracle_calls": 10168, "epoch_fa_scores": [-0.7643792629241943, 0.16180166602134705, -0.6606006622314453, -0.7937124371528625, -0.7226771712303162, -0.6847203373908997, -0.8779621720314026, -1.0209885835647583, -1.2049078941345215, -1.502172827720642, -0.8739073872566223, -1.0268573760986328, -2.005577802658081, -1.0436036586761475, -1.0334466695785522, -1.4198415279388428, -0.3789966404438019, -0.8497293591499329, -0.795683741569519, -0.6411406397819519, -1.187517762184143, -0.6336326003074646, -0.8783491849899292, -0.7723418474197388, -0.9332206845283508, -0.8780009746551514, -0.9037501215934753, -0.6950346827507019, -0.756648063659668, -0.8128458857536316, -0.7844260334968567, -0.7078313827514648, -0.8355494737625122, -0.6365175247192383, -1.7007310390472412, -0.6475508809089661, -0.9201724529266357, -0.38677531480789185, -0.8409659266471863, -1.5041449069976807, -0.99479079246521, -1.0647298097610474, -1.1954337358474731, 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"Cc1nc(C(=O)N2CC[NH+](Cc3nccs3)[C@@H](C)C2)cs1"], "t_gen": 42.431, "t_surrogate": 0.0, "t_oracle": 42.431, "t_ddpp": 5.537, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2050, "cumulative_ddpp_steps": 4100, "wall_sec": 3791.95, "elapsed_sec": 47.968}
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{"epoch": 89, "f_star": 0.3619941174983978, "n_oracle_calls": 11160, "epoch_fa_scores": [-0.802594780921936, -0.7910146117210388, -1.0916204452514648, -0.6246304512023926, -0.7689460515975952, -0.5935503840446472, -0.7207615375518799, -0.8807985782623291, -0.6505185961723328, -0.7787305116653442, -0.598223865032196, -0.5857723951339722, -0.7812051177024841, -0.5284919142723083, -0.5690996050834656, -1.4457918405532837, -0.5803077220916748, -0.4135577380657196, -0.7468656897544861, -0.8872308731079102, -0.8293241858482361, -0.6094193458557129, -0.629983127117157, -0.6628628969192505, -0.3833131194114685, -0.7596784830093384, -0.826936662197113, -0.8033931255340576, -0.40581589937210083, -0.7410820722579956, -0.5869970321655273, -0.9270702600479126, -0.651795506477356, -0.7518500089645386, -0.5679646134376526, -0.8425308465957642, -0.5243483185768127, -1.1308214664459229, -0.5794737339019775, -1.3666900396347046, -0.656663179397583, -0.6909496188163757, -0.44871267676353455, 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"Cc1ccc([C@@H](O)CNC(=O)c2ccc(Cl)cc2Cl)cc1"], "t_gen": 41.102, "t_surrogate": 0.0, "t_oracle": 41.102, "t_ddpp": 5.774, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2250, "cumulative_ddpp_steps": 4500, "wall_sec": 4143.319, "elapsed_sec": 46.876}
{"epoch": 90, "f_star": 0.3619941174983978, "n_oracle_calls": 11284, "epoch_fa_scores": [-0.6944624781608582, -0.8940162062644958, -1.0254299640655518, -0.8661826252937317, -1.013501763343811, -0.6422644257545471, -0.8539137244224548, -1.173292875289917, -1.1479285955429077, -0.8764854073524475, -0.6684005260467529, -1.5802236795425415, -1.017890214920044, -0.8223943710327148, -0.3648477792739868, -0.7385777235031128, -1.090095043182373, 0.18759462237358093, -0.5479583740234375, -0.8019775152206421, -0.2664475739002228, -1.3897072076797485, -0.7874508500099182, -0.1855667680501938, -0.7421737909317017, -1.6090936660766602, -0.7488722205162048, -0.3788953721523285, -1.7968297004699707, -0.8565069437026978, -0.6009981036186218, -1.02114999294281, -0.468826562166214, -0.17549395561218262, -0.8580513000488281, -1.5618394613265991, -0.9161489605903625, -0.9167674779891968, -0.7252731919288635, -0.6874963641166687, -0.5888319611549377, -0.7690097093582153, -1.5579241514205933, 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"cumulative_diffusion_passes": 2325, "cumulative_ddpp_steps": 4650, "wall_sec": 4278.283, "elapsed_sec": 46.476}
{"epoch": 93, "f_star": 0.3619941174983978, "n_oracle_calls": 11656, "epoch_fa_scores": [-0.588263988494873, -1.1401740312576294, -1.338964819908142, -1.3754680156707764, -1.025947093963623, -1.1794178485870361, -0.6361262202262878, -1.9810943603515625, -1.0023638010025024, -0.3444143533706665, -0.5988883376121521, -1.4168058633804321, -0.8251138925552368, -0.9559155106544495, -0.8017868995666504, -0.9446477293968201, -0.6658053994178772, -0.6721997857093811, -0.9188680648803711, -0.5752666592597961, -0.8627833724021912, -0.9930108189582825, -1.210307002067566, -0.6986409425735474, -0.9550492763519287, -1.0480847358703613, -1.0595568418502808, -0.9765968918800354, -0.6189193725585938, -0.6531734466552734, -0.9489232301712036, -0.7059570550918579, -0.5950556993484497, -1.4623693227767944, -0.9178675413131714, -0.9456855654716492, -0.510871171951294, -1.1213890314102173, -0.7317460179328918, -0.7883423566818237, -1.1193742752075195, -1.1790684461593628, -0.5489484667778015, 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-1.0154930353164673, -0.7515726089477539, -1.022825837135315, -0.4943394362926483, -1.1335046291351318, -0.7074957489967346, -0.8943314552307129, -0.7369824051856995, -0.862212061882019, -1.1161315441131592, -0.895142138004303, -1.1300666332244873, -0.727736234664917, -0.9307999014854431, -0.5145907402038574, -0.9701871871948242, -0.8164931535720825, -1.1818124055862427, -1.1032315492630005, -0.8802525401115417, -0.8735008835792542, -0.858275830745697, -1.0811054706573486, -0.9445551633834839, -0.9044103026390076, -1.0234376192092896, -1.6300883293151855, -0.5520761013031006, -1.4329293966293335, -0.6234701871871948, -0.984918475151062, -1.5738450288772583, -0.9734064340591431], "epoch_fa_smiles": ["O=C(Nc1nnc(-c2cccc(Cl)c2)s1)c1ccc2c(c1)OCCO2", "O=C(N[C@H]1CCCC[NH2+]1)c1ccn(Cc2ccc(Cl)cc2)n1", "O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)[C@@H]1CCCO1", "O=C(NC1CCCC1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1", "O=C(c1ccn(Cc2ccc(F)cc2)n1)N1CCC2(CCCCC2)C1", "O=C(CSc1ccc(Br)cn1)NCc1ccc(F)cc1", 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"t_oracle": 44.267, "t_ddpp": 4.874, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2375, "cumulative_ddpp_steps": 4750, "wall_sec": 4378.937, "elapsed_sec": 49.141}
{"epoch": 95, "f_star": 0.3619941174983978, "n_oracle_calls": 11904, "epoch_fa_scores": [-0.3596341907978058, -0.8381641507148743, -1.610280990600586, -0.6525014042854309, -0.5416002869606018, -0.5710920691490173, -0.4822104871273041, -0.7965092062950134, -1.0087453126907349, -1.2650855779647827, -0.9006759524345398, -0.8446624279022217, -0.7160722017288208, -0.8326122164726257, -1.4998220205307007, -1.2368783950805664, -0.30573588609695435, -0.8115114569664001, -0.9134873151779175, -1.1389554738998413, -1.4035331010818481, -1.1441192626953125, -0.5743890404701233, -0.6668289303779602, -0.9774739146232605, -0.9229180216789246, -1.108115553855896, -1.3716950416564941, -0.7248321175575256, -0.37570440769195557, -0.7255021333694458, -1.0365527868270874, -1.4538809061050415, -1.5046337842941284, -0.4380612075328827, -0.8891978859901428, -0.4836001396179199, -0.5127320885658264, -0.59965980052948, -0.8667343258857727, -0.85626620054245, -0.6121376752853394, -0.3690929710865021, 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{"epoch": 99, "f_star": 0.3619941174983978, "n_oracle_calls": 12400, "epoch_fa_scores": [-0.7223212122917175, -0.6926150321960449, -0.6907342672348022, -0.8164929747581482, -1.149621844291687, -0.9692575931549072, -0.6323727965354919, -0.8916240930557251, -1.3529924154281616, -0.8377170562744141, -0.7319734692573547, -1.4178866147994995, -1.5150518417358398, -0.7945484519004822, -0.997898280620575, -1.9135311841964722, -0.7116703987121582, -1.2331194877624512, -1.1318954229354858, -1.2301338911056519, -1.0120973587036133, -0.7768403887748718, -0.9702547192573547, -0.9089343547821045, -0.8682922124862671, -1.127890944480896, -0.7983312606811523, -0.8415058851242065, -1.049014925956726, -1.1125738620758057, -1.51443612575531, -0.6868606209754944, -0.9000915288925171, -1.1759215593338013, -1.0115883350372314, -1.1047734022140503, -0.7364889979362488, -0.8306763768196106, -1.089286208152771, -1.4196393489837646, -0.8595914840698242, -1.433886170387268, -0.9795323014259338, 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0.0, "t_oracle": 41.328, "t_ddpp": 4.97, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2575, "cumulative_ddpp_steps": 5150, "wall_sec": 4760.297, "elapsed_sec": 46.298}
{"epoch": 103, "f_star": 0.3619941174983978, "n_oracle_calls": 12896, "epoch_fa_scores": [-1.1844985485076904, -5.0, -1.5283998250961304, -1.097825527191162, -1.4787869453430176, -1.2774922847747803, -0.9585186243057251, -0.661766529083252, -0.524593710899353, -1.070771336555481, -1.0550568103790283, -1.5513807535171509, -0.2932847738265991, -1.3242791891098022, -0.9640288949012756, -0.7236477136611938, -1.3087477684020996, -0.7052146196365356, -0.8995885848999023, -1.208754301071167, -1.0176640748977661, -1.0148451328277588, -0.7501754760742188, -0.5477353930473328, -0.5463566184043884, -1.6089379787445068, -1.3106459379196167, -0.6955019235610962, -1.3246352672576904, -0.7079828977584839, -1.5352104902267456, -1.34364652633667, -1.119054913520813, -0.7753849029541016, -0.8989676833152771, -1.188805103302002, -1.3119745254516602, -0.22119182348251343, -0.585737407207489, -0.9148718118667603, -0.5587653517723083, -0.7637131810188293, -1.304404854774475, -1.7040798664093018, 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"t_ddpp": 5.176, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2600, "cumulative_ddpp_steps": 5200, "wall_sec": 4807.719, "elapsed_sec": 47.422}
{"epoch": 104, "f_star": 0.3619941174983978, "n_oracle_calls": 13020, "epoch_fa_scores": [-1.4400509595870972, -0.6126646399497986, -0.7658347487449646, -0.8562362790107727, -1.4998818635940552, -0.8713700771331787, -0.7753844261169434, -1.331020712852478, -0.8468552231788635, -0.9189062118530273, -1.1316345930099487, -1.3203516006469727, -1.3795171976089478, -1.2662153244018555, -0.40330371260643005, -0.8648839592933655, -0.9896911978721619, -1.2651796340942383, -0.5532533526420593, -0.4512110650539398, -1.119960069656372, -0.5613434910774231, -0.8777908086776733, -1.375076174736023, -0.7823342084884644, -0.8299336433410645, -0.8938013315200806, -0.7538590431213379, -0.6009341478347778, -1.0109577178955078, -0.9359998106956482, -0.954268217086792, -0.5317215919494629, -0.6646288633346558, -0.7256935834884644, -0.8536157608032227, -0.8139452934265137, -0.5896565318107605, -1.0166429281234741, -0.9529405236244202, -0.6469219923019409, -0.4259093701839447, -0.8842895030975342, 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"Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1"], "t_gen": 40.396, "t_surrogate": 0.0, "t_oracle": 40.396, "t_ddpp": 4.771, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2700, "cumulative_ddpp_steps": 5400, "wall_sec": 4988.088, "elapsed_sec": 45.166}
{"epoch": 108, "f_star": 0.3619941174983978, "n_oracle_calls": 13516, "epoch_fa_scores": [-0.6297731995582581, -1.6426550149917603, -0.7139995694160461, -1.2110079526901245, -0.6696545481681824, -0.7621435523033142, -0.820915699005127, -0.973517656326294, -0.8289406895637512, -1.375757098197937, -1.1692415475845337, -1.2711251974105835, -0.9581581354141235, -0.7877545952796936, -0.9414779543876648, -0.9452106356620789, -1.4057079553604126, -1.0404620170593262, -0.7120229601860046, -0.6385146975517273, -1.0918540954589844, -0.9182656407356262, -0.6993363499641418, -1.1615909337997437, -0.8084285855293274, -0.6883415579795837, -0.965274453163147, -0.798396646976471, -0.8945489525794983, -0.583243191242218, -0.11362927407026291, -0.7873576283454895, -0.7383037209510803, -0.39406365156173706, -0.5277725458145142, -0.6421324610710144, -2.032315254211426, -1.005499243736267, -0.7220144271850586, -0.4680778384208679, -0.612080991268158, -1.4463139772415161, -1.644056797027588, 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{"epoch": 109, "f_star": 0.3619941174983978, "n_oracle_calls": 13640, "epoch_fa_scores": [-0.9825989007949829, -1.5640580654144287, -0.77913898229599, -0.7491215467453003, -0.8037075996398926, -0.631464421749115, -0.7542186379432678, -0.9837717413902283, -0.7890123724937439, -0.5722563862800598, -0.8074315786361694, -1.2909470796585083, -0.6538684964179993, -1.1921343803405762, -1.3446381092071533, -1.241616129875183, -0.7484728693962097, -0.9393184781074524, -1.290235996246338, -0.9878349304199219, -1.1245023012161255, -0.5789904594421387, -0.8845964074134827, -0.7278028726577759, -0.9611997008323669, -0.7673486471176147, -0.9875547289848328, -0.9308221936225891, -0.9187615513801575, -0.8597233891487122, -0.6738201379776001, -0.5513449311256409, -0.8672648072242737, -1.083420753479004, -0.7849999070167542, -1.142731785774231, -0.5726222395896912, -0.7138786911964417, -0.8020837903022766, -0.8209103345870972, -1.2466177940368652, -0.5723584890365601, -0.5696661472320557, 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{"epoch": 112, "f_star": 0.3619941174983978, "n_oracle_calls": 14012, "epoch_fa_scores": [-0.8122534155845642, -1.4128174781799316, -0.8277148604393005, -0.13221514225006104, -0.7955557703971863, -0.6085726022720337, -2.5206708908081055, -1.9995477199554443, -1.0212275981903076, -0.9201825261116028, -2.1263439655303955, -0.3451307713985443, -0.858745813369751, -0.6747710704803467, -0.6822693347930908, -1.110155463218689, -1.1997833251953125, -0.5232940912246704, -0.49475154280662537, -1.3967293500900269, -0.5214714407920837, -0.5232693552970886, -1.4907456636428833, -1.6944366693496704, -0.6917613744735718, -0.7968584299087524, -0.6155240535736084, -0.28848156332969666, -1.0243281126022339, -0.6782451868057251, -0.790989339351654, -0.5078254342079163, -1.2604025602340698, -1.1173758506774902, -1.3343875408172607, -0.5979045033454895, -0.4259946048259735, -0.7045551538467407, -0.6644436120986938, -0.8519462943077087, -1.2011804580688477, -1.470326542854309, -0.7539534568786621, 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"t_oracle": 39.249, "t_ddpp": 5.551, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2825, "cumulative_ddpp_steps": 5650, "wall_sec": 5218.915, "elapsed_sec": 44.8}
{"epoch": 113, "f_star": 0.3619941174983978, "n_oracle_calls": 14136, "epoch_fa_scores": [-1.0263545513153076, -1.506847858428955, -0.50936359167099, -1.3939039707183838, -0.5348094701766968, -0.843966007232666, -0.9944353699684143, -1.1268739700317383, -0.8096795678138733, -0.417549729347229, -1.4824206829071045, -1.086317539215088, -0.7260334491729736, -0.599266529083252, -0.9675115942955017, -0.9432670474052429, -1.6063593626022339, -1.0143029689788818, -1.1401793956756592, -1.0096226930618286, -0.9812735319137573, -1.1730619668960571, -1.8847119808197021, -1.2302747964859009, -0.4669072926044464, -0.4554593861103058, -1.8234151601791382, -0.8984626531600952, -1.4325350522994995, -0.8024624586105347, -0.710997462272644, -1.2809556722640991, -0.8892644047737122, -1.5197993516921997, -0.9916938543319702, -0.36004671454429626, -1.041837453842163, -0.7322965860366821, -0.920964241027832, -0.6404603719711304, -0.7408098578453064, -0.8303349018096924, -0.48898664116859436, 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{"epoch": 117, "f_star": 0.3619941174983978, "n_oracle_calls": 14632, "epoch_fa_scores": [-1.418901801109314, -0.958191454410553, -1.8962482213974, -1.3013160228729248, -1.3372037410736084, -0.9104844927787781, -1.9006657600402832, -1.8714869022369385, -1.7468427419662476, -1.422579050064087, -0.8374416828155518, -0.6893838047981262, -1.8477741479873657, -1.4502769708633423, -0.7032650113105774, -1.25130033493042, -1.2952396869659424, -1.5712093114852905, -1.3925374746322632, -0.6486549973487854, -1.727626919746399, -1.862221360206604, -1.0147258043289185, -1.2309141159057617, -1.6138701438903809, -1.0246559381484985, -0.7667497396469116, -1.3322144746780396, -2.1051692962646484, -1.754329800605774, -1.8057247400283813, -1.7326761484146118, -1.0274423360824585, -0.576719343662262, -1.0099694728851318, -0.9608251452445984, -1.678491234779358, -2.0130603313446045, -1.0214486122131348, -1.0366690158843994, -1.065277099609375, -1.1406406164169312, -1.2082233428955078, -1.0872234106063843, 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"wall_sec": 5597.013, "elapsed_sec": 49.753}
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"Clc1ccc(C[NH+]2CCN(CC3CCCCC3)CC2)cc1Cl", "Fc1ccccc1-c1nnc(SCc2ccc(Cl)c(Cl)c2)o1", "O=C(NCc1ncc2ccccn12)c1ccc(Cl)c(Cl)c1", "CC(C)[NH2+]Cc1ccc(Cl)c(Cl)c1", "CN1CCC(Cc2ccc(Cl)c(Cl)c2)CC1", "Clc1cccc(-c2nnc(CNc3ccc(Cl)cc3Cl)o2)c1", "Clc1cccc(CNc2ccc(-c3cccc(Cl)c3)nn2)c1", "CCc1nsc(C[NH+]2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1", "Clc1ccc(Cc2c(-c3ccc(Cl)c(Cl)c3)nn3ccccc23)cc1", "CCc1nc(C)c(C)c(N2CCN(Cc3ccccc3Cl)CC2)n1", "CCOc1ccc(CNc2ccccc2F)cc1Br"], "t_gen": 39.334, "t_surrogate": 0.0, "t_oracle": 39.334, "t_ddpp": 4.262, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3050, "cumulative_ddpp_steps": 6100, "wall_sec": 5640.609, "elapsed_sec": 43.595}
{"epoch": 122, "f_star": 0.3619941174983978, "n_oracle_calls": 15252, "epoch_fa_scores": [-0.5939682126045227, -1.0986603498458862, -0.49824920296669006, -0.6990768909454346, -0.774333119392395, -0.9364748597145081, -1.0979739427566528, -0.8400979042053223, -0.5646178722381592, -1.181467056274414, -0.6945337057113647, -0.5595870614051819, -1.032984972000122, -0.6594986319541931, -0.5096729397773743, -0.6250921487808228, -0.7129120230674744, -1.0197921991348267, -0.9905379414558411, -0.49421536922454834, -0.7136785984039307, -0.13532176613807678, -0.6383174657821655, -0.37828531861305237, -0.893186628818512, -0.8498717546463013, -0.45894497632980347, -1.2026894092559814, -0.8603005409240723, -0.6446956992149353, -1.215151071548462, -0.9077209234237671, -0.8107041716575623, -0.5776964426040649, -1.2799725532531738, -1.0024811029434204, -1.1482224464416504, -0.6344262361526489, -0.4591771364212036, -0.9794992208480835, -0.8022624254226685, -0.7923619747161865, -0.9989585876464844, 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-1.5879355669021606, -0.7381351590156555, -1.1072108745574951, -0.46201229095458984, -0.5415744781494141, -0.6994116902351379, -1.7885290384292603, -0.7694914937019348, -1.001067042350769, -0.9172542691230774, -0.9466331601142883, -0.7461197972297668, -1.276196002960205, -0.7610207796096802, -0.6606958508491516, -0.8049489259719849, -0.6925551295280457, -0.5992299318313599, -0.8080297112464905, -0.7561522722244263, -0.9094336032867432, -0.7256996631622314, -0.7942909002304077, -0.7096238732337952, -0.7033491134643555, -1.6863296031951904, -1.1315375566482544, -0.7812204360961914, -0.5333667993545532, -0.6645656824111938, -5.0, -0.8130344152450562, -1.666387677192688], "epoch_fa_smiles": ["Cc1ncc(Br)c(-c2ccc(NC(=O)c3cncnc3)cc2)n1", "CCSc1ccc(C(=O)Nc2nnc(C)s2)cc1", "c1cc(-c2nn[n-]n2)nnc1Nc1ccc(N2CCCCC2)nn1", "COc1ccc(-c2noc(-c3nc(-c4ccccn4)ns3)n2)cc1", "O=C(c1ccc(Cl)nn1)N1CCN(C(=O)C2CCCC2)CC1", "CCc1ccc(C(=O)N2CCN(c3cncnc3)[C@@H](C)C2)cc1", "O=C(CCC1CCCCC1)Nc1ccc(N2CCSCC2)nn1", "O=C(N[C@@H]1CCC[C@@H]1[NH+]1CCCC1)c1ccc(F)c(Cl)c1", "CCOc1ccc(-c2nnc(-c3ccc(Cl)c(Cl)c3)s2)cc1", "O=C(Nc1ccccc1)C(=O)N1CCc2nccnc21", "Nn1c(CNc2ccc(Cl)cc2)nnc1-c1ccc(Br)cc1", "O=C(Nc1ncc(Cl)cc1Cl)c1ccc(-c2ncccn2)cc1", "Cn1ncc(NC(=O)[C@H]2CC2C2CC2)c1-c1ccccc1", "Cn1nc(-c2ccc(Cl)cc2)nc1NCc1ccc(Cl)cc1", "O=C(Nc1ccc(N2CCCC2)nn1)c1cnc2n[nH]nc2c1", "COc1ccc(-c2nc(-c3nnc(-c4ccncc4)s3)no2)nc1", "CC(C)NCC(O)=NCc1nnc(-c2ccc(Br)cc2)s1", "CSc1ccc(CCNc2nnc(C(C)C)s2)cc1", "CCCCNC(=O)Nc1nnc(-c2ccccc2Cl)s1", "O=C(Nc1ccc(Cl)c(Cl)c1)c1nsc(C2CCCC2)n1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1cncnc1F", "Cc1nccnc1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)ns1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ncccc2s1", "Clc1ccc(-c2nnc(CNc3cc(Cl)ccc3Cl)s2)cc1", "Cc1cc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)no1", "CCSc1ccc(C(=O)Nc2nc(C)ns2)nn1", "Cc1nnc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCCC2=O)cc1", "O=C(Nc1ccc(C2CCCC2)cc1)c1n[nH]c2c1CCCC2", "CCCCN1CCN(C(=O)C2CCN(c3ncccc3Cl)CC2)CC1", "CC(C)Cc1ccc(C(=O)Nc2ccn([O-])c(=O)c2)cc1", "O=C(c1ccc(C2CC2)nn1)N1CCN(c2ccccc2)CC1", "Cc1nnc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2)s1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(Cc1ccccn1)N1CCN(C(=O)C2CCCC2)CC1", "c1ccc(CN2CCN(c3ncnc(N4CCCC4)n3)CC2)cc1", "Cn1cc(C(=O)Nc2cnn(-c3ccc(Cl)cc3)c2)cn1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cc(Cl)no1", "O=C(CCc1noc(-c2ccc(F)cc2)n1)N1CCc2nccnc2C1", "O=C(Nc1ccc(N2CCCC2=O)cn1)c1ccc(Cl)cc1", "CC[C@@H]1CC[NH+](Cc2noc(-c3ccc(Cl)cc3)n2)C[C@@H]1C", "CCOc1cc(C)ccc1-c1noc(-c2ccc(Br)cn2)n1", "O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2ccsc2)CC1", "O=C(Cc1ncc(Cl)cn1)NC1(c2ccccc2)CCC1", "CCCCc1nc(C(=O)NCc2ccncc2Cl)cs1", "CCn1c(-c2cccs2)nnc1N1CCC[C@H](c2ccccc2)C1", "O=C(Nc1ccc(N2CCOCC2)nn1)c1ccc(Cl)cc1F", "O=C(Nc1nnc2n1CCCC2)c1nnc(-c2ccccc2)s1", "O=C(NCCC1CCCC1)Nc1ccc(Cl)nn1", "O=C(Nc1nnnn1-c1ccc(Cl)cc1)C1CCC=CCC1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nnc2n1CCCC2", "O=C(Nc1ccc(Cl)cc1F)c1ccc(N2CCOCC2)nc1", "COc1ccc(Br)cc1C(=O)N1CCN(c2ccncn2)CC1", "O=Cc1ccc(C2CC2)nc1", "c1cc(-c2nn[n-]n2)cc(N2CC[NH+](Cc3cccnn3)CC2)c1", "CCOc1ccc(CCNc2cnc(Cl)nn2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nnc2n1CCCC2", "Cc1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)no1", "COc1ccc(CN2CCc3cc(-c4ccncn4)cnc32)cc1", "COc1ccc(NC(O)=NCC(=O)Nc2cncnc2)cc1", "Cc1cccnc1NC(=O)N1CCC([NH+]2CCC(C)CC2)CC1", "C[C@@H]1CN(C(=O)NC2CC[NH+](C(C)(C)C)CC2)CCCO1", "CCOc1ccc(NC(=O)c2ncc(Br)s2)cn1", "Cc1nccnc1NC(=O)CCc1nnc(-c2ccccc2)s1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Cn1cc(NC(=O)c2nc(-c3ccc(Cl)cc3)ns2)cn1", "O=C(NC[C@H](O)Cc1ccc(Br)cc1)c1ccc(F)nc1", "O=C(Nc1nnc2ccccn12)c1ccc(-c2nn[n-]n2)cc1", "Cc1csc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)n1", "COc1cnc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)nn1", "Cn1ccc(C(=O)N[C@@H]2CCC[C@@H]2c2ccc(Cl)cc2)n1", "O=C(c1nc(C2CCCC2)no1)N1CCC(n2ccnn2)CC1", "C[C@H]1C[NH+](C)CC[C@@H]1c1ccc(Cl)cc1", "COc1ccc(C(=O)N2CCN(c3ncc(Cl)nn3)CC2)cc1", "O=C(CCc1ccncc1Cl)Nc1ccc(-c2nn[n-]n2)cc1", "Oc1ccc(-c2nnn(-c3ccccc3)n2)cc1", "Cc1cccc(NC(=O)c2ccc(-c3ccccc3)nn2)c1C", "Cc1ccccc1C1CCC(NC(=O)c2ccc(Cl)nn2)CC1", "O=C(CSc1ccc(Cl)cn1)N1CCN(c2ccccn2)CC1", "O=C(Cc1noc(C2CCCC2)n1)Nc1ccc(Cl)cn1", "CNC(=O)c1ccc(NC(=O)c2ccncn2)cc1", "O=C(Nc1ccc(-c2nn[n-]n2)cc1)c1nc2ncccc2s1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1cc(Cl)cs1", "Cc1nsc(NC(=O)N2CCC[C@@H]2c2ccc(Cl)cc2)n1", "CC1([NH+]2CCOCC2)CCC(NC(=O)c2ccc(Cl)nn2)CC1", "O=C(Cc1cccnc1F)Nc1ccc(C(F)(F)F)cc1", "Nn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "O=C(NCCc1ccc(Cl)cc1)c1nnc2c(n1)CCC2", "CCCC(C)C(=O)NCc1nnc(-c2ccc(Cl)cc2)s1", "CCc1nc(C)cc(NC(=O)C(C)c2ccc(Cl)cc2)n1", "O=C(C[NH+]1CCC2(CCCC2)CC1)NCc1cccnc1", "Cc1csc(-c2ccc(NC(=O)c3nnc(C)s3)cc2)n1", "CCc1ccc(NC(=O)c2nnc(CC#N)s2)cc1", "Clc1ccc(CSc2nc(-c3ccc(Cl)cc3Cl)ns2)cc1", "Nn1c(CSc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cc1nc(-c2ccc(NC(=O)c3ncc(Br)s3)cc2)n[nH]1", "NCc1ccc(-c2nccs2)cc1", "Cn1nc(-c2ccc(Cl)cc2)nc1SCc1ccc(F)cc1", "Clc1ccc(CN2CC[NH+](Cc3ncc(Cl)cn3)CC2)cc1", "Cc1cnc(C(=O)NCC(=O)c2ccc(Cl)cc2)nn1", "Cc1ccc(CNc2ccc(-c3ccc(Br)cc3)nn2)nc1", "O=C(Nc1nsc(-c2ccccc2)n1)[C@H]1CC[NH+]2CCC[C@@H]2C1", 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"cumulative_diffusion_passes": 3075, "cumulative_ddpp_steps": 6150, "wall_sec": 5685.082, "elapsed_sec": 44.473}
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"O=C(NC1CCN(c2ccccc2Cl)CC1)c1ccc(Cl)cc1"], "t_gen": 46.827, "t_surrogate": 0.0, "t_oracle": 46.827, "t_ddpp": 4.706, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3125, "cumulative_ddpp_steps": 6250, "wall_sec": 5782.599, "elapsed_sec": 51.533}
{"epoch": 125, "f_star": 0.3619941174983978, "n_oracle_calls": 15624, "epoch_fa_scores": [-0.5110992789268494, -0.47149285674095154, -0.5150896906852722, -0.9420968890190125, -0.9463704228401184, -0.7352973222732544, -0.7262601852416992, -1.1377818584442139, -0.6872901320457458, -0.46388500928878784, -0.8967301845550537, -1.0021389722824097, -1.33894944190979, -0.5926971435546875, -0.1921885460615158, -0.9298880696296692, -1.437334656715393, -0.5385979413986206, -0.5457799434661865, -1.1033132076263428, -0.37066537141799927, -0.5522075891494751, -0.7454586625099182, -0.5965746641159058, -0.8590179085731506, -0.9516820907592773, -0.7977110147476196, -0.8447464108467102, -1.1492952108383179, -0.6539166569709778, -1.5472774505615234, -1.08402419090271, -0.47285130620002747, -1.0105414390563965, -1.2722647190093994, -1.0430413484573364, -0.47498366236686707, -0.40278223156929016, -1.1556622982025146, -0.8091610074043274, -0.76249760389328, -0.6934500336647034, -0.4405655264854431, 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"cumulative_ddpp_steps": 6300, "wall_sec": 5828.764, "elapsed_sec": 46.165}
{"epoch": 126, "f_star": 0.3619941174983978, "n_oracle_calls": 15748, "epoch_fa_scores": [-0.7396335005760193, -1.6239043474197388, -0.5364670753479004, -0.655175507068634, -0.31878337264060974, -0.4549139738082886, -0.5060868263244629, -0.5393393635749817, -0.9546130895614624, -0.8933566212654114, -0.8569170236587524, -1.016329288482666, -1.2005780935287476, -5.0, -0.9626092910766602, -0.9248307943344116, -0.8291176557540894, -0.8515000939369202, -0.4739384055137634, -0.60457444190979, -0.5050413608551025, -0.7276960611343384, -1.1025291681289673, -0.7622103691101074, -0.8381217122077942, -1.2922776937484741, -0.5940130949020386, -0.6869686245918274, -0.7772655487060547, -0.830839991569519, -0.578016459941864, -0.9740021228790283, -1.6201657056808472, -1.6268656253814697, -0.8690624833106995, -0.5788165926933289, -0.6820128560066223, -0.7424472570419312, -0.6540117263793945, -0.4874419569969177, -0.6631677150726318, -1.0846394300460815, -0.6855606436729431, -0.7593794465065002, 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"t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3175, "cumulative_ddpp_steps": 6350, "wall_sec": 5883.136, "elapsed_sec": 54.371}
{"epoch": 127, "f_star": 0.3619941174983978, "n_oracle_calls": 15872, "epoch_fa_scores": [-0.9527134299278259, -0.5328249335289001, -0.7910007238388062, -0.8263005614280701, -1.0196590423583984, -1.2171196937561035, -0.9269108772277832, -0.6898930668830872, -0.5400726199150085, -0.286577045917511, -0.8465358018875122, -0.7893734574317932, -0.9395014047622681, -0.4611925780773163, -0.9619433879852295, -0.8525062799453735, -0.6802703142166138, -1.181890606880188, -1.6703306436538696, -1.1000112295150757, -0.6154958605766296, -0.5604026317596436, -0.7831266522407532, -0.8260417580604553, -0.6774637699127197, -1.0071865320205688, -0.7231865525245667, -0.9559788703918457, -0.8879162669181824, -0.6767516136169434, -0.9794655442237854, -0.8772094249725342, -1.113242745399475, -0.8260459899902344, -0.5903511643409729, -0.3550317883491516, -1.0801641941070557, -0.7117969989776611, -0.8688862919807434, -1.1331137418746948, -1.2256455421447754, -0.7311278581619263, -0.6280298233032227, 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{"epoch": 128, "f_star": 0.3619941174983978, "n_oracle_calls": 15996, "epoch_fa_scores": [-1.7783571481704712, -0.899259626865387, -0.568540096282959, -1.475344181060791, -0.8698551654815674, -1.078444242477417, -0.3303517699241638, -0.5599693655967712, -0.8118904829025269, -0.5960119962692261, -0.89559006690979, -0.6544532179832458, -0.3881798982620239, -0.6028690934181213, -0.9720546007156372, -1.105224847793579, -1.3730374574661255, -0.5649954080581665, -1.3734333515167236, -1.5872869491577148, -0.3815908133983612, -0.7537336945533752, -0.7409473061561584, -0.5653399229049683, -0.7503090500831604, -0.47920331358909607, -1.2968409061431885, -0.3788757026195526, -0.9359049201011658, -0.84433913230896, -1.2007619142532349, -0.5702425837516785, -0.5026975870132446, -0.6597307920455933, -0.9115323424339294, -0.26651641726493835, -0.6159341335296631, -0.46429139375686646, -0.6735723614692688, -0.6311662197113037, -1.19935142993927, -0.5687806606292725, -0.9364765882492065, 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"Clc1ccc(-c2nnc(NCc3cc(Cl)ccc3Cl)s2)nc1", "Cc1nnc(NC(=O)c2nsc(-c3ccc(Cl)cc3)n2)s1", "O=C(Nc1ccc(Cl)cn1)C1CCN(c2ncccc2Cl)CC1", "Cc1ccc(SCc2nnc(-c3ccc(Cl)cc3)n2C)cc1", "Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1", "[NH3+][C@@H]1CCCC[C@H]1NC(=O)c1cnc(-c2ccc(Cl)cc2)nn1", "Cc1ncc(C(=O)NC[C@@H](O)Cc2ccc(Cl)cc2)cn1", "CCSc1nnc(-c2nnc(C)n2-c2ccc(Cl)cc2)n1C", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Fc1ccc(-c2nnc(NCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)cc1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1cccc(Cl)c1", "Cn1c(Sc2ccc(-c3nn[n-]n3)cc2)nnc1-c1ccccc1", "CCc1ccc(NC(=O)C(C)(N)c2cccc(Br)c2)cc1", "CCSc1nnc(NC(=O)c2ccc(N)cc2)s1", "O=C(NCCc1ccc(F)cc1)c1cc2c(s1)CCCC2", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Cn1c(C[NH+]2CCC(N3CCCC3)CC2)nnc1-c1ccccc1", "O=C(NC1(c2ccc(Cl)cc2)CCC1)c1ccc(Cl)nc1", "O=C(NC[C@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "c1ccc(-c2nnc(C[NH+]3CCC[C@@H](N4CCCCC4)C3)s2)cc1", 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"t_ddpp": 4.548, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3225, "cumulative_ddpp_steps": 6450, "wall_sec": 5976.922, "elapsed_sec": 45.102}
{"epoch": 129, "f_star": 0.3619941174983978, "n_oracle_calls": 16120, "epoch_fa_scores": [-0.5912132263183594, -0.8808299899101257, -1.0443989038467407, -1.047621488571167, -0.616292417049408, -1.0919413566589355, -1.6916788816452026, -0.887463390827179, -1.0470528602600098, -0.6456182599067688, -0.7398683428764343, -0.9150750041007996, -0.5230071544647217, -0.6889089941978455, -0.9226388335227966, -0.8643850088119507, -1.108400821685791, -0.60035240650177, -0.8383410573005676, -0.9333627820014954, -0.7084000706672668, -0.719343900680542, -0.5671125054359436, -0.9234880805015564, -1.024470567703247, -0.7753233313560486, -1.0946654081344604, -0.8433767557144165, -0.9497822523117065, -0.9577147364616394, -0.7917512059211731, -0.8079788088798523, -0.711757481098175, -1.0824697017669678, -0.7073352932929993, -1.0159482955932617, -0.5907999277114868, -0.4285627603530884, -0.6023899912834167, -0.4739719331264496, -0.5691062808036804, -0.4391130805015564, -0.8368834257125854, 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"t_surrogate": 0.0, "t_oracle": 40.158, "t_ddpp": 5.138, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3250, "cumulative_ddpp_steps": 6500, "wall_sec": 6022.219, "elapsed_sec": 45.295}
{"epoch": 130, "f_star": 0.3619941174983978, "n_oracle_calls": 16244, "epoch_fa_scores": [-0.38088417053222656, -0.722903847694397, -1.1686816215515137, -0.7918310761451721, -0.772283673286438, -0.4976256787776947, -0.6578782200813293, -0.7751291990280151, -0.6540247201919556, -1.1091077327728271, -0.7563260793685913, -0.5737049579620361, -0.7913264036178589, -0.8013696074485779, -1.296222448348999, -0.9894682765007019, -0.4575366973876953, -0.6842052936553955, -0.8148724436759949, -0.46428051590919495, -1.0743675231933594, -1.30425226688385, -0.6860301494598389, -1.3008759021759033, -0.8245251774787903, -0.8440579771995544, -0.8240281939506531, -0.8023117780685425, -0.6407322287559509, -0.3400475084781647, -0.9345978498458862, -0.710106372833252, -1.0986557006835938, -1.2344967126846313, -0.6927996277809143, -0.8123475909233093, -0.8064175844192505, -0.6299712657928467, -0.5630146265029907, -1.9486207962036133, -0.6127234101295471, -0.6083993911743164, -0.7426309585571289, 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"t_gen": 38.198, "t_surrogate": 0.0, "t_oracle": 38.198, "t_ddpp": 4.935, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3275, "cumulative_ddpp_steps": 6550, "wall_sec": 6065.353, "elapsed_sec": 43.133}
{"epoch": 131, "f_star": 0.3619941174983978, "n_oracle_calls": 16368, "epoch_fa_scores": [-1.0864927768707275, -0.4134073555469513, -0.5480901598930359, -1.5042922496795654, -0.5870979428291321, -0.45390722155570984, -0.7543482780456543, -1.1236746311187744, -1.2420605421066284, -0.45389804244041443, -1.151020884513855, -1.035178780555725, -1.3937528133392334, -0.8770959973335266, -1.1004055738449097, -0.9633352160453796, -1.3888640403747559, -0.6843094825744629, -0.9485583305358887, -0.5571276545524597, -0.6809322237968445, -0.9891716241836548, -0.1739150583744049, -0.5754147171974182, -0.8947617411613464, -0.25128188729286194, -0.6389927268028259, -1.1894980669021606, -0.6976057887077332, -1.6200765371322632, -0.8287766575813293, -0.4427066147327423, -0.8162526488304138, -0.7984585165977478, -0.8061090707778931, -1.0730388164520264, -0.6728308200836182, -0.7763240933418274, -0.9678210616111755, -1.0698611736297607, -0.8146164417266846, -0.835435152053833, -0.6026039123535156, 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"Cc1ccc(C(=O)N[C@H]2CCCN2c2nnc(C)s2)cc1"], "t_gen": 37.74, "t_surrogate": 0.0, "t_oracle": 37.74, "t_ddpp": 4.621, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3325, "cumulative_ddpp_steps": 6650, "wall_sec": 6149.906, "elapsed_sec": 42.361}
{"epoch": 133, "f_star": 0.3619941174983978, "n_oracle_calls": 16616, "epoch_fa_scores": [-0.7902589440345764, -1.4587299823760986, -1.1124902963638306, -1.0123252868652344, -0.5992646217346191, -0.8387928605079651, -0.38700124621391296, -0.5910412073135376, -0.8434627652168274, -1.053504467010498, -0.598882257938385, -0.7720603346824646, -1.2179354429244995, -1.4713622331619263, -0.874840497970581, -0.8004927039146423, -0.8560481667518616, -0.9323803782463074, -0.6737363338470459, -0.9079086780548096, -1.0673112869262695, -0.5431769490242004, -0.8925746083259583, -1.2188019752502441, -1.4222460985183716, -1.2495959997177124, -0.6394338607788086, -0.6972556114196777, -1.3221477270126343, -0.7407805323600769, -0.8680058121681213, -1.18429434299469, -0.9540483951568604, -0.43516939878463745, -0.48272648453712463, -0.9570600390434265, -0.9960261583328247, -0.628625750541687, -0.6601325273513794, -0.7588057518005371, -0.4654236435890198, -0.6557295918464661, -0.6895939111709595, 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"t_oracle": 36.804, "t_ddpp": 4.454, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3350, "cumulative_ddpp_steps": 6700, "wall_sec": 6191.164, "elapsed_sec": 41.258}
{"epoch": 134, "f_star": 0.3619941174983978, "n_oracle_calls": 16740, "epoch_fa_scores": [-0.8910108208656311, -0.800632655620575, -0.9441137909889221, -0.5868023633956909, -1.1614876985549927, -1.2483513355255127, -0.5520697236061096, -0.5903348922729492, -0.6205287575721741, -0.8156390190124512, -1.5556410551071167, -0.5630100965499878, -0.8289523720741272, -1.9354138374328613, -0.49129775166511536, -0.9759826064109802, -1.3094427585601807, -0.7257196307182312, -0.8890884518623352, -0.9760791063308716, -1.2332381010055542, -0.5593931674957275, -0.8731042146682739, -1.3184415102005005, -0.7689340710639954, -0.9231939315795898, -0.575898289680481, -0.6133928894996643, -1.5230090618133545, -0.7194874286651611, -0.7305043339729309, -0.9502063393592834, -1.3044533729553223, -0.746444046497345, -1.2472261190414429, -0.9917693138122559, -0.6212502717971802, -0.989844799041748, -0.7862861752510071, -0.7198688983917236, -1.9213601350784302, -1.7789855003356934, -1.089362382888794, 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"c1ccc(-c2nc([CH-]N3C[CH-]N(c4ccccc4)CC3)ns2)cc1", "O=C(Nc1ccc(-c2ccncn2)nc1)c1ccc(Cl)cc1Cl", "O=C(Nc1nsc(-c2ccccc2)n1)c1nc2ccccc2s1", "O=C(Nc1ncccc1Br)c1n[nH]c(-c2cc(Cl)ccc2Cl)n1", "O=C(Nc1ccc(-c2ccncc2)cn1)c1ccc(Cl)cc1Cl", "Cc1nccnc1C(=O)NC1CCN(c2ccc(Cl)cc2)CC1", "O=C(NCc1ccc(Cl)cc1Cl)c1ccc2c(c1)CCC2", "Cc1nccnc1N1CCC(C(=O)Nc2ccc(Cl)nn2)CC1", "Cn1ccc(C(=O)Nc2ncc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1nnc(-c2ccccc2Cl)s1)c1cc(Cl)ccc1F", "Cc1nnn(-c2nccs2)c1NC(=O)c1ccc(Cl)cc1", "Cn1cc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cn1", "Cc1nnc(-c2ccc(NC(=O)c3cnc(C)s3)cc2)o1", "O=C(NC[C@@H](O)Cc1ccc(Cl)cc1)c1ccc(Cl)cn1", "O=C(c1nnc2n1CCCC2)N1CCC[C@@H]1Cc1ccccc1", "O=C(Cc1nc2ccc(Cl)cc2s1)NCc1ccccc1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "O=C(Nc1ccc(Cl)cn1)N1CCN(c2ncccc2Cl)CC1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)nc2)s1", "Clc1ccc2c(CNCc3ccccc3Cl)ncc(Cl)c2c1", "Cc1ccnc(NC2CC[NH+](Cc3ccc(Br)cc3)CC2)n1", "Cc1cc(Cl)ccc1NCc1nnc(-c2ccc(Cl)cc2)s1", "CCc1nnc(CNC(=O)c2ccc(Cl)nn2)s1", "O=C(NCc1ccc(Br)cn1)Nc1cnccn1", 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124, "cumulative_diffusion_passes": 3375, "cumulative_ddpp_steps": 6750, "wall_sec": 6232.371, "elapsed_sec": 41.206}
{"epoch": 135, "f_star": 0.3619941174983978, "n_oracle_calls": 16864, "epoch_fa_scores": [-5.0, -1.2296499013900757, -1.1354339122772217, -0.481731653213501, -0.6081444621086121, -0.6386081576347351, -0.799284815788269, -1.9932265281677246, -0.792654812335968, -0.8055999279022217, -0.7064350247383118, -1.218160629272461, -1.0179802179336548, -0.8460025787353516, -0.9197600483894348, -0.9997677803039551, -0.8784450888633728, -1.1892328262329102, -0.6867952942848206, -0.4597434401512146, -1.4877045154571533, -0.29342880845069885, -0.8007886409759521, -0.9171406030654907, -0.8722022175788879, -1.0017964839935303, -0.9593361020088196, -0.498373419046402, -0.7466334104537964, -0.7704830765724182, -0.9436292052268982, -0.5772497057914734, -0.8590465784072876, -0.9213875532150269, -0.7456933856010437, -0.4149700403213501, -0.8745141625404358, -0.6500464081764221, -0.7468318939208984, -0.5850166082382202, -0.7892575263977051, -0.7805501222610474, -0.6712789535522461, -0.8725975751876831, 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41.52}
{"epoch": 137, "f_star": 0.3619941174983978, "n_oracle_calls": 17112, "epoch_fa_scores": [-0.7246529459953308, -1.0813523530960083, -0.8958038687705994, -0.5580811500549316, -0.7754637002944946, -1.4987986087799072, -2.020718812942505, -0.6908131837844849, -0.8423256874084473, -0.6907671093940735, -2.0820600986480713, -1.5996840000152588, -0.9677868485450745, -0.8856862187385559, -0.6735031008720398, -1.0759212970733643, -1.6201419830322266, -0.8945870399475098, -1.2187645435333252, -0.05161267891526222, -0.598717212677002, -1.6073466539382935, -1.4667257070541382, -1.1787524223327637, -0.744365394115448, -0.6617326736450195, -0.6120811700820923, -0.8590606451034546, -0.8618202805519104, -0.6292064189910889, -1.4836809635162354, -1.3924640417099, -0.8737229108810425, -1.1313122510910034, -1.3977491855621338, -0.7992643117904663, -0.9655032157897949, -1.0796197652816772, -1.0862218141555786, -1.0728262662887573, -1.6136753559112549, -0.5818052291870117, -0.1521795392036438, 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{"epoch": 138, "f_star": 0.3619941174983978, "n_oracle_calls": 17236, "epoch_fa_scores": [-0.9738396406173706, -0.5534096360206604, -0.6882395148277283, -0.5332499146461487, -1.024842381477356, -0.8999800682067871, -0.13983885943889618, -1.675494909286499, -0.9377924799919128, -0.9889296293258667, -0.7144762873649597, -1.2012251615524292, -0.7438225746154785, -0.6228154301643372, -0.45150884985923767, -1.0661243200302124, -0.6971660852432251, -0.509373664855957, -1.2064570188522339, -0.6934278607368469, -0.915579617023468, -0.4550599455833435, -0.8895605802536011, -0.9158490896224976, -1.0097060203552246, -0.9209950566291809, -0.3488033711910248, 0.16188758611679077, -0.8785475492477417, -0.7597940564155579, -0.6890325546264648, -0.4496365785598755, -0.7221259474754333, -0.42405885457992554, -0.524358332157135, -1.4680240154266357, -0.6315557360649109, -0.743884801864624, -1.5777266025543213, -0.9585874080657959, -0.8325233459472656, -0.6022919416427612, -0.7059435844421387, 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"O=C(NCc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)cc1Cl", "O=C(NCCc1ccc(Cl)cc1Cl)c1nnc2n1CCCCC2", "O=C(NCc1nc2c(s1)CCCC2)c1ccc(Cl)cc1Cl", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1", "Cn1nnnc1[C@H]1CCCN(C(=O)Nc2ccc(Cl)cc2Cl)C1", "Fc1ccc(-c2nc(COc3ccc(Cl)cc3Cl)no2)cc1", "O=C(NC1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1Cl", "O=C(NCc1ccc(Cl)cc1F)c1c(Cl)cc(Cl)cc1Cl", "O=C(NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)c1ccc(Br)cn1", "Cn1ncnc1C[NH+]1CCN(C(=O)c2cc(F)cc(Cl)c2)CC1", "COc1ccc(NC(=O)c2c(Cl)cc(Cl)cc2Cl)c(F)c1", "O=C(NC1CCN(c2ccc(Cl)cc2Cl)CC1)c1cccnn1", "Clc1ccc(-c2nnc(CSc3ccc(Cl)cc3Cl)o2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)c1ncccc1Cl", "O=C(Nc1ccc(Cl)cc1Cl)c1noc(C2CCCCCC2)n1", "O=C(N[C@@H]1CCCN(c2ccccn2)C1)c1ccc(Cl)cc1Cl", "Cc1ccc(C)c(CNC(=O)Cc2ccc(Cl)cc2Cl)c1", "Cn1cc(CNc2ccc(Cl)cc2Cl)c(-c2ccccc2)n1", "O=C(NCCc1ccc(F)c(F)c1)c1ccc(Cl)cc1Cl", "Cc1ccc(CCC(=O)NCc2ccc(Cl)cc2Cl)nc1", "Cc1cc(I)ccc1NC(=O)Cc1ccc(-c2nn[n-]n2)nc1", "Cc1cc(Cl)ccc1CSc1nnc(-c2ccc(Cl)cc2)o1"], "t_gen": 36.894, "t_surrogate": 0.0, "t_oracle": 36.894, "t_ddpp": 4.115, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3475, "cumulative_ddpp_steps": 6950, "wall_sec": 6399.447, "elapsed_sec": 41.009}
{"epoch": 139, "f_star": 0.3619941174983978, "n_oracle_calls": 17360, "epoch_fa_scores": [-1.1984165906906128, -0.643407940864563, -0.24113081395626068, -0.6484920382499695, -2.043943166732788, -0.695569634437561, -0.66539067029953, -0.4761141538619995, -0.3643050193786621, -0.7935139536857605, -0.8707836270332336, -0.8125851154327393, -1.6336721181869507, -2.043942451477051, -0.6987877488136292, -0.8158272504806519, -0.7165862321853638, -0.8230484127998352, -0.4342583119869232, -1.5071598291397095, -1.1837934255599976, -1.0091171264648438, -1.4958521127700806, -1.979446291923523, -0.6623127460479736, -0.6006841063499451, -0.5263944864273071, -0.5798634886741638, -0.48460376262664795, -0.7955626845359802, -0.6837899088859558, -0.6578537821769714, -0.6543589234352112, -0.6334044337272644, -0.3740251362323761, -0.47236037254333496, -0.7892272472381592, -0.46807947754859924, -0.8116673827171326, -0.757328987121582, -0.04208287596702576, -1.3107675313949585, -1.619770884513855, 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"cumulative_ddpp_steps": 7050, "wall_sec": 6482.514, "elapsed_sec": 41.158}
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{"epoch": 143, "f_star": 0.3619941174983978, "n_oracle_calls": 17856, "epoch_fa_scores": [-0.6591467261314392, -0.6880719065666199, -1.2768620252609253, -1.2325072288513184, -1.8985353708267212, -0.5089965462684631, -0.9258989095687866, -0.8588889837265015, -0.8107248544692993, -0.4135746955871582, -0.741173267364502, -0.38197532296180725, -0.5435186624526978, -0.6533505320549011, -0.5188146233558655, -1.8284398317337036, -0.4424773156642914, -0.6816266179084778, -0.6255390048027039, -0.6705167293548584, -0.631229817867279, -0.9141830205917358, -0.5581369400024414, -0.506218433380127, -0.7408778071403503, -0.9639328122138977, -1.4888259172439575, -1.1997429132461548, -0.7670807838439941, -0.9449549913406372, -0.8193458318710327, -0.4577254056930542, -0.49711063504219055, -0.48019203543663025, -0.34723448753356934, -0.8100614547729492, -0.7174503207206726, -0.6501347422599792, -0.36961129307746887, -0.4602312445640564, -0.9284505248069763, -0.8453001976013184, -0.5680810213088989, 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"cumulative_ddpp_steps": 7200, "wall_sec": 6608.635, "elapsed_sec": 41.317}
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{"epoch": 148, "f_star": 0.3619941174983978, "n_oracle_calls": 18476, "epoch_fa_scores": [-0.7449751496315002, -1.7106292247772217, -0.9412557482719421, -0.8105513453483582, -0.5599689483642578, -0.5203210115432739, -0.6038073897361755, -1.180100440979004, -0.8385208249092102, -2.0252389907836914, -0.5564637184143066, -1.302493691444397, -0.6373366713523865, -0.47702497243881226, -0.8443239331245422, -0.8060747385025024, -0.39349740743637085, -0.4941263198852539, -0.7949442267417908, -0.823025643825531, -2.043943405151367, -1.21579909324646, -0.7240480184555054, -1.6442912817001343, -0.5306739807128906, -0.7394266724586487, -0.6434594392776489, -0.7380778789520264, -1.5793399810791016, -1.7041735649108887, -1.0624229907989502, -0.5354732871055603, -0.870559573173523, -0.7166926860809326, -0.8399465680122375, -1.120761513710022, -0.4434966742992401, -1.0578300952911377, -0.4554619789123535, -1.2344989776611328, -0.6241441369056702, -1.052079200744629, -1.2038685083389282, 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{"epoch": 2, "f_star": -0.3780403435230255, "n_oracle_calls": 372, "epoch_fa_scores": [-1.3083462715148926, -1.191044807434082, -1.0360184907913208, -1.0442371368408203, -1.0841000080108643, -1.3679810762405396, -1.0635693073272705, -1.4494794607162476, -1.1016215085983276, -1.2191654443740845, -0.9590163826942444, -1.4386347532272339, -1.5296061038970947, -1.0098211765289307, -1.1747993230819702, -1.711197018623352, -0.9470253586769104, -1.3425663709640503, -0.9039780497550964, -1.2950857877731323, -1.0766528844833374, -1.42533540725708, -1.551976203918457, -1.2747915983200073, -1.0034836530685425, -1.5989491939544678, -1.2920355796813965, -1.167166829109192, -1.0580977201461792, -1.3266648054122925, -1.065457820892334, -1.629758596420288, -1.363015055656433, -1.4742661714553833, -1.1252354383468628, -1.5545555353164673, -1.1756277084350586, -1.2900413274765015, -0.9522513151168823, -1.2679442167282104, -1.344895362854004, -1.4067045450210571, -1.5312156677246094, -1.0664957761764526, 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{"epoch": 3, "f_star": -0.3780403435230255, "n_oracle_calls": 496, "epoch_fa_scores": [-0.8004562854766846, -1.3898212909698486, -0.8747137188911438, -1.254643440246582, -0.8402372598648071, -0.8967310190200806, -1.3876023292541504, -1.156186580657959, -1.283054232597351, -1.062856912612915, -1.2403753995895386, -1.1068005561828613, -1.1712027788162231, -0.8888623118400574, -0.8561814427375793, -1.0970509052276611, -1.2266597747802734, -1.1940473318099976, -1.3379513025283813, -1.2390122413635254, -1.7704908847808838, -1.281407117843628, -0.9639931917190552, -1.1043059825897217, -1.3964322805404663, -1.0546560287475586, -1.2901331186294556, -0.9628542065620422, -1.0496770143508911, -1.1224069595336914, -0.6422028541564941, -1.0018049478530884, -0.9618006348609924, -1.3476617336273193, -1.2101171016693115, -1.0417671203613281, -1.2033636569976807, -1.3775099515914917, -1.2856487035751343, -0.9234331250190735, -1.3463140726089478, -1.4539824724197388, -1.432606816291809, 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{"epoch": 4, "f_star": -0.3780403435230255, "n_oracle_calls": 620, "epoch_fa_scores": [-0.9283638596534729, -0.9620174765586853, -1.4481583833694458, -1.1127164363861084, -1.405135989189148, -1.6243635416030884, -0.9371737241744995, -1.0476560592651367, -1.5929070711135864, -1.0648611783981323, -1.1313421726226807, -1.2822383642196655, -1.2284471988677979, -1.3453854322433472, -0.9413921236991882, -1.4452569484710693, -1.2341574430465698, -1.5098941326141357, -1.054727554321289, -1.18070387840271, -1.050354242324829, -0.9378727078437805, -0.9047462344169617, -1.0993493795394897, -1.578132152557373, -1.513656497001648, -1.2325797080993652, -0.7005480527877808, -0.989826500415802, -1.3050669431686401, -1.3273173570632935, -1.6257343292236328, -1.503684163093567, -1.2500323057174683, -1.6248315572738647, -1.654710292816162, -1.3680152893066406, -1.1084980964660645, -0.9032168388366699, -1.2120110988616943, -1.0225168466567993, -1.6264504194259644, -0.5631247162818909, -1.2872194051742554, 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"O=C(Nc1cc(O)ccc1F)c1ccc(C(F)(F)F)cc1", "Nc1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(F)c1"], "t_gen": 41.077, "t_surrogate": 0.0, "t_oracle": 41.077, "t_ddpp": 5.586, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 150, "cumulative_ddpp_steps": 300, "wall_sec": 261.635, "elapsed_sec": 46.663}
{"epoch": 6, "f_star": -0.3780403435230255, "n_oracle_calls": 868, "epoch_fa_scores": [-0.9447311162948608, -1.0750911235809326, -1.1127240657806396, -1.0202069282531738, -0.9074887037277222, -1.516565203666687, -1.1864336729049683, -1.4852983951568604, -1.2317142486572266, -1.030566930770874, -1.3856459856033325, -0.9624459743499756, -0.9632751941680908, -0.8673701286315918, -1.5738072395324707, -1.0084949731826782, -1.0845872163772583, -0.8912861347198486, -1.2497817277908325, -1.1088929176330566, -1.3309882879257202, -0.9497750997543335, -1.2074576616287231, -0.9952613115310669, -0.9867423176765442, -1.2617599964141846, -0.8902434706687927, -0.8533360362052917, -1.2001816034317017, -1.7451592683792114, -0.8319641351699829, -0.967047929763794, -0.8986858129501343, -0.9016807675361633, -0.8449403643608093, -0.7625442147254944, -1.098305583000183, -0.7542934417724609, -1.8240896463394165, -1.0426394939422607, -1.128898024559021, -0.9959344267845154, -1.4752585887908936, 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{"epoch": 8, "f_star": -0.2956039309501648, "n_oracle_calls": 1116, "epoch_fa_scores": [-0.6713159680366516, -1.2251049280166626, -1.5151842832565308, -1.053551435470581, -1.0174369812011719, -1.407138466835022, -0.6965476274490356, -1.2726783752441406, -1.1751410961151123, -0.8760777115821838, -1.0110713243484497, -0.9092680215835571, -0.9835158586502075, -0.9752313494682312, -1.1531012058258057, -0.8996269702911377, -1.5253907442092896, -0.9701279401779175, -1.0529394149780273, -1.3048571348190308, -0.8797463774681091, -1.4461572170257568, -0.8478773832321167, -0.8150604963302612, -1.2662780284881592, -1.2461930513381958, -0.9001708626747131, -0.8416151404380798, -0.7667874693870544, -0.46071332693099976, -0.6740410327911377, -0.9498885869979858, -1.8852217197418213, -0.9995373487472534, -0.606453537940979, -1.0348293781280518, -1.010913610458374, -1.5704014301300049, -0.8112429976463318, -0.8113778829574585, -0.975111722946167, -1.705682635307312, -1.2008267641067505, 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"c1ccc(CNCC2CC(c3ccccc3)C2)cc1"], "t_gen": 40.263, "t_surrogate": 0.0, "t_oracle": 40.263, "t_ddpp": 5.364, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 225, "cumulative_ddpp_steps": 450, "wall_sec": 398.139, "elapsed_sec": 45.627}
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{"epoch": 10, "f_star": -0.2878568172454834, "n_oracle_calls": 1364, "epoch_fa_scores": [-1.4344525337219238, -1.2340718507766724, -0.9169834852218628, -0.980637788772583, -1.1375585794448853, -0.821219801902771, -0.9062756896018982, -1.0182217359542847, -0.8565434217453003, -0.9305735230445862, -1.0700139999389648, -0.8861167430877686, -1.5252392292022705, -1.6247062683105469, -1.1047592163085938, -1.0294681787490845, -1.0300281047821045, -1.0331419706344604, -0.7413957118988037, -0.9676626324653625, -0.9658503532409668, -0.988103449344635, -1.0025697946548462, -0.8207542300224304, -0.8853901028633118, -1.5232943296432495, -1.1199004650115967, -1.1123101711273193, -1.0606162548065186, -0.697580099105835, -1.0143108367919922, -0.852613627910614, -0.46911031007766724, -1.060407280921936, -0.9447941780090332, -0.8128715753555298, -0.7968688011169434, -1.165162444114685, -1.035080075263977, -1.4243746995925903, -1.2287672758102417, -1.0600985288619995, -1.003363847732544, 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{"epoch": 11, "f_star": -0.2878568172454834, "n_oracle_calls": 1488, "epoch_fa_scores": [-0.5958640575408936, -1.390576720237732, -0.9203892350196838, -1.350353479385376, -0.8485040068626404, -0.5898978114128113, -0.8293494582176208, -0.9271115064620972, -1.7155370712280273, -1.1773087978363037, -1.0785638093948364, -0.7457953095436096, -1.4307664632797241, -1.3751477003097534, -0.6346532106399536, -0.9372929930686951, -0.5201043486595154, -0.9618815183639526, -1.2734743356704712, -0.8903928399085999, -0.6493552327156067, -1.158913493156433, -0.6520233154296875, -1.0607457160949707, -1.1433900594711304, -0.9791424870491028, -0.48626577854156494, -0.7670542001724243, -1.3664088249206543, -0.8429903388023376, -0.7951604127883911, -0.4588068723678589, -1.3912562131881714, -1.3845829963684082, -1.0619068145751953, -1.0501772165298462, -0.7126879692077637, -1.053473711013794, -0.6647816300392151, -1.1998687982559204, -1.7623271942138672, -0.7029045820236206, -1.438530445098877, 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{"epoch": 15, "f_star": -0.20214411616325378, "n_oracle_calls": 1984, "epoch_fa_scores": [-1.393641710281372, -1.0293920040130615, -1.1314719915390015, -1.479896903038025, -0.994620680809021, -1.0153930187225342, -0.408647358417511, -0.718064546585083, -1.2576775550842285, -0.7258887887001038, -0.8431019186973572, -1.1023173332214355, -0.9491774439811707, -0.9367817044258118, -1.0353248119354248, -0.9138475060462952, -0.7360916137695312, -0.9423536062240601, -1.1579937934875488, -1.1853318214416504, -1.077651023864746, -0.8996596336364746, -0.6465020179748535, -0.8950834274291992, -1.0358912944793701, -0.8159201145172119, -1.4746434688568115, -1.3532496690750122, -0.9593237638473511, -1.0852844715118408, -0.8339926600456238, -1.7605085372924805, -0.8981495499610901, -1.2073462009429932, -0.6480665802955627, -0.9884344935417175, -1.4225140810012817, -1.3743629455566406, -0.6608969569206238, -1.3678516149520874, -0.7530266046524048, -0.612629771232605, -0.9121374487876892, 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{"epoch": 16, "f_star": -0.2018776834011078, "n_oracle_calls": 2108, "epoch_fa_scores": [-0.5830639004707336, -0.7900273203849792, -1.0850173234939575, -1.0537197589874268, -0.8332565426826477, -0.9825571775436401, -1.2629485130310059, -1.0847049951553345, -0.4292522370815277, -1.041397213935852, -0.8959707617759705, -0.9857762455940247, -0.9501773715019226, -0.7272299528121948, -0.8730188608169556, -0.9866807460784912, -1.2986268997192383, -1.3189878463745117, -1.0365955829620361, -1.1239945888519287, -0.9018914699554443, -1.3569893836975098, -1.2610596418380737, -0.8897658586502075, -0.8962907791137695, -1.2671486139297485, -0.852374792098999, -0.6924096345901489, -1.2328027486801147, -0.8138570785522461, -1.2611595392227173, -0.8737635016441345, -1.262198567390442, -1.132387399673462, -0.9540476202964783, -0.9503471255302429, -1.3370050191879272, -0.7832834720611572, -0.6976110935211182, -1.2580581903457642, -1.080407977104187, -0.8251465559005737, -0.7870457768440247, 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{"epoch": 19, "f_star": -0.17429184913635254, "n_oracle_calls": 2480, "epoch_fa_scores": [-1.181470274925232, -0.5834981203079224, -1.311270833015442, -0.6594995260238647, -0.527652382850647, -0.7687774896621704, -0.8260024189949036, -1.0292019844055176, -0.6433534622192383, -0.80140620470047, -1.0830549001693726, -1.2535958290100098, -0.8394471406936646, -1.0807735919952393, -0.8790345191955566, -0.7815161943435669, -0.8798671364784241, -1.1718227863311768, -1.096522331237793, -1.0102556943893433, -0.6849287152290344, -0.8433818817138672, -1.0647674798965454, -0.834763765335083, -0.7462959289550781, -0.46457648277282715, -0.8472221493721008, -0.8253710269927979, -1.3862088918685913, -0.8729211091995239, -0.43788743019104004, -0.5820730328559875, -0.9573341608047485, -1.0404680967330933, -1.4489325284957886, -1.122745156288147, -1.235588550567627, -0.9868887662887573, -0.9842665791511536, -0.21632882952690125, -1.4918715953826904, -1.0939332246780396, -1.4130350351333618, 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{"epoch": 22, "f_star": -0.0075150178745388985, "n_oracle_calls": 2852, "epoch_fa_scores": [-0.5928121209144592, -0.771449089050293, -1.2876688241958618, -0.42968833446502686, -0.9244728088378906, -1.0617268085479736, -0.8569692969322205, -0.3817596435546875, -0.747011661529541, -0.7309703826904297, -0.4938822388648987, -0.9320794939994812, -0.6108765006065369, -0.6776124835014343, -0.9792054891586304, -1.9231890439987183, -0.9895656704902649, -0.9508435726165771, -0.8314942121505737, -0.7500717043876648, -0.645523190498352, -1.1089434623718262, -0.6982681751251221, -0.8205570578575134, -1.2910224199295044, -0.9496429562568665, -0.9244977235794067, -0.7026405334472656, -0.9250101447105408, -0.814400851726532, -0.9784148931503296, -0.5780218839645386, -0.7642422914505005, -0.8943058848381042, -0.6954981088638306, -1.0163952112197876, -0.44412124156951904, -1.134731411933899, -0.8997616767883301, -1.1838515996932983, -1.05678129196167, -0.78290855884552, -1.8919974565505981, 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"n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 600, "cumulative_ddpp_steps": 1200, "wall_sec": 1086.06, "elapsed_sec": 47.552}
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"Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1", "Fc1cccc(C[NH+]2CCN(Cc3ccc(Cl)cc3)CC2)c1"], "t_gen": 42.772, "t_surrogate": 0.0, "t_oracle": 42.772, "t_ddpp": 4.864, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 700, "cumulative_ddpp_steps": 1400, "wall_sec": 1284.293, "elapsed_sec": 47.636}
{"epoch": 28, "f_star": 0.2249656617641449, "n_oracle_calls": 3596, "epoch_fa_scores": [-0.7012179493904114, -1.2267588376998901, -0.7967873811721802, -0.832568347454071, -0.7116597890853882, -0.35886892676353455, -1.1249464750289917, -1.1951115131378174, -1.0445972681045532, -1.2741268873214722, -0.8576434254646301, -0.525192141532898, -1.0688910484313965, -0.9617770314216614, -1.0227463245391846, -0.6380810737609863, -1.0214147567749023, -0.28186848759651184, -1.151424765586853, -0.9447425007820129, -0.8817391991615295, -0.4823790192604065, -0.7010342478752136, -0.7006800174713135, -0.8705145120620728, -0.36876946687698364, -1.2700592279434204, -0.9839494228363037, -0.9339806437492371, -0.7447810769081116, -1.447296142578125, -0.5818780660629272, 0.2249656617641449, -1.0432745218276978, -1.2929890155792236, -1.285710096359253, -0.5670074224472046, -1.0960789918899536, -0.6795907020568848, -1.6253284215927124, -0.7344682812690735, -0.8873910307884216, -0.6181461215019226, 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{"epoch": 29, "f_star": 0.2249656617641449, "n_oracle_calls": 3720, "epoch_fa_scores": [-0.8278817534446716, -0.6758390069007874, -0.18063315749168396, -0.7014297842979431, -0.6705335378646851, -0.7907276153564453, -0.7195919156074524, -0.8570257425308228, -1.1356548070907593, -0.765296995639801, -0.8011005520820618, -1.0082156658172607, -0.9666875600814819, -0.7269737124443054, -0.7530315518379211, -0.8599974513053894, -0.9134426712989807, -1.0904549360275269, -1.3764088153839111, -0.5373833179473877, -1.5328816175460815, -0.9273635149002075, -1.502622127532959, -0.5079003572463989, -0.8048889636993408, -0.7856104969978333, -0.7200289964675903, -0.9940706491470337, -1.2981501817703247, -0.8426936268806458, -0.8050079345703125, -1.2533023357391357, -0.5826507806777954, -1.077795386314392, -0.5860418677330017, -0.38360726833343506, -0.769597053527832, -0.8695030212402344, -0.7352449297904968, -0.4956761598587036, -0.8736324310302734, -0.42912450432777405, -0.24739347398281097, 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{"epoch": 35, "f_star": 0.2249656617641449, "n_oracle_calls": 4464, "epoch_fa_scores": [-0.8491828441619873, -1.275889277458191, -0.9050827026367188, -1.227665662765503, -1.4153687953948975, -1.0664410591125488, -0.8642144799232483, -0.9521356225013733, -1.3910506963729858, -0.7959505915641785, -1.1928797960281372, -1.0273977518081665, -0.8913188576698303, -0.6664494872093201, -1.5387194156646729, -0.24148347973823547, -0.4912148416042328, -0.8591472506523132, -1.0840712785720825, -1.0874605178833008, -0.6813026070594788, -0.9300937056541443, -1.5396674871444702, -1.8714866638183594, -1.0250340700149536, -1.4572950601577759, -0.6050891876220703, -1.4404348134994507, -0.06669015437364578, -1.9886232614517212, -0.8005170822143555, -0.3550946116447449, -0.5410873293876648, -1.9633374214172363, -0.6043097972869873, -0.8550469875335693, -2.098661184310913, -1.9996819496154785, -5.0, -0.36441490054130554, -0.758743405342102, -0.498258113861084, -0.4554566740989685, -0.990045428276062, 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"Cc1nnc([C@H](C)CC(=O)NCCc2ccc(Br)cc2)s1", "Cc1nnc(CN)s1", "CC(C)(C)[C@@H](O)CNC(=O)c1csnc1-c1ccccc1"], "t_gen": 42.013, "t_surrogate": 0.0, "t_oracle": 42.013, "t_ddpp": 4.963, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 900, "cumulative_ddpp_steps": 1800, "wall_sec": 1649.328, "elapsed_sec": 46.977}
{"epoch": 36, "f_star": 0.2249656617641449, "n_oracle_calls": 4588, "epoch_fa_scores": [-1.14798104763031, -1.0192278623580933, -1.5576307773590088, -0.7051514387130737, -0.7320374846458435, -0.93796306848526, -1.0314606428146362, -0.741305410861969, -0.7824255228042603, -0.8062610626220703, -0.45862510800361633, -0.5689821243286133, -0.9987159371376038, -0.6432843208312988, -0.8466010093688965, -0.8377532362937927, -0.8254592418670654, -1.0135382413864136, -0.9471145868301392, -0.6918905973434448, -1.2780437469482422, -0.6951674222946167, -0.775920033454895, -1.0153497457504272, -0.7500147819519043, -1.0910342931747437, -1.1798092126846313, -0.41985252499580383, -0.634904146194458, -0.5364537835121155, -1.4691740274429321, -0.7162832617759705, -1.2970508337020874, -0.5474344491958618, -0.8457963466644287, -0.604302167892456, -0.8265856504440308, -0.960224449634552, -0.6563540101051331, -0.9421246647834778, -0.4435361921787262, -0.2499750256538391, -0.7237536311149597, 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{"epoch": 42, "f_star": 0.2249656617641449, "n_oracle_calls": 5332, "epoch_fa_scores": [-0.7922927141189575, -1.0298995971679688, -0.7507649064064026, -0.4711402356624603, -1.0331122875213623, -0.7246924638748169, -1.342977523803711, -0.41221362352371216, -1.5228452682495117, -0.5675894021987915, -0.8604889512062073, -0.5871224403381348, -0.9461989998817444, -0.6571643352508545, -0.7153087854385376, -0.9349416494369507, -0.9120012521743774, -1.0164849758148193, -0.9395619630813599, -0.9718928337097168, -1.032281517982483, -0.46083471179008484, -0.8016429543495178, -0.8253951072692871, -0.9767359495162964, -0.7010170817375183, -1.3446065187454224, -1.0774770975112915, -0.7017373442649841, -0.8747354745864868, -0.8420244455337524, -0.9339502453804016, -0.9659051299095154, -0.6457063555717468, -1.100635290145874, -0.730372965335846, -0.6389918327331543, -1.1693236827850342, -1.0330257415771484, -0.9033066630363464, -0.9953034520149231, -0.7852071523666382, -1.044997215270996, 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{"epoch": 43, "f_star": 0.2249656617641449, "n_oracle_calls": 5456, "epoch_fa_scores": [-1.116283655166626, -0.5595065951347351, -1.5172555446624756, -1.4385294914245605, -0.36275285482406616, -0.7416226267814636, -0.8158333897590637, -0.420144647359848, 0.13962286710739136, -1.1524814367294312, -0.876086413860321, -1.4306446313858032, -0.9307494163513184, -0.5215486884117126, -1.1147191524505615, -1.1781610250473022, -0.3733753561973572, -0.3276914954185486, -0.5541753768920898, -0.9873019456863403, -0.9914470314979553, -0.8169588446617126, -1.0448015928268433, -0.9554926156997681, -0.8970420360565186, -0.7283297777175903, -0.2199420928955078, -0.9465128183364868, -0.9651198983192444, -0.9433221220970154, -0.7799238562583923, -0.8100765347480774, -0.8799825310707092, -1.055725336074829, -0.5374588966369629, -1.3364200592041016, -0.5782191753387451, -0.9163880944252014, -0.7677134871482849, -0.8823508620262146, -0.9722398519515991, -1.2765146493911743, -1.0851280689239502, 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{"epoch": 45, "f_star": 0.2249656617641449, "n_oracle_calls": 5704, "epoch_fa_scores": [-1.2182914018630981, -0.9653488993644714, -0.6048634648323059, -0.9961910247802734, -1.2680151462554932, -0.9659208059310913, -0.8912847638130188, -0.5673816800117493, -1.0049121379852295, -1.7879066467285156, -0.7828381657600403, -1.5407370328903198, -1.156567931175232, -0.9992335438728333, -0.6980538368225098, -0.4170234799385071, -0.8877583742141724, -0.8973289728164673, -0.13907423615455627, -0.8439728021621704, -1.110772967338562, -0.7328994870185852, -0.6998853087425232, -1.2288260459899902, -0.7642452120780945, -0.7079281806945801, -0.40481817722320557, -1.1081126928329468, -0.5616981387138367, -0.9335264563560486, -0.9127582311630249, -0.6303795576095581, -0.9599248766899109, -1.412623643875122, -0.6309239268302917, -0.5495873093605042, -0.6771534085273743, -1.1637661457061768, -0.8625457882881165, -1.080987572669983, -0.8822266459465027, -0.6434720158576965, -0.7368102669715881, 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{"epoch": 46, "f_star": 0.2249656617641449, "n_oracle_calls": 5828, "epoch_fa_scores": [-0.48333463072776794, -1.0097156763076782, -0.8129385113716125, -0.9232553243637085, -0.3958625793457031, -0.7348056435585022, -1.2107840776443481, -0.728860080242157, -0.3484373688697815, -0.7105053663253784, -0.5315214395523071, -0.7758042812347412, -0.47381940484046936, -1.0751960277557373, -0.49960649013519287, -0.3012658357620239, -0.6933300495147705, -0.6946627497673035, -0.5442399978637695, -0.8654367327690125, -1.2627601623535156, -0.14930468797683716, -0.9502233862876892, -0.6331455111503601, -1.429161548614502, -0.5753417015075684, -1.0427592992782593, -0.14735737442970276, -0.313850998878479, -1.6430336236953735, -1.1537367105484009, -1.8578280210494995, -0.4971403479576111, -0.799794614315033, -0.9341611862182617, -0.7357375025749207, -0.9870327115058899, -0.6897220015525818, -0.9228202104568481, -0.18292711675167084, -0.37457475066185, -0.909454882144928, -0.6327287554740906, 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{"epoch": 47, "f_star": 0.2249656617641449, "n_oracle_calls": 5952, "epoch_fa_scores": [-0.5289074778556824, -1.31712007522583, -0.6826732754707336, -0.9127128720283508, -0.5218357443809509, -0.8767370581626892, -1.1425899267196655, -0.7868924140930176, -1.6246891021728516, -1.5608420372009277, -0.19021116197109222, -0.8364030718803406, -0.8495036363601685, -0.20980815589427948, -0.5773333311080933, -0.826763391494751, -0.925679087638855, -0.7300267815589905, -0.7014960050582886, -1.5002045631408691, -0.7454981803894043, -0.5580875277519226, -0.6454769372940063, -0.7062881588935852, -1.0834006071090698, -0.9335241317749023, -0.8276051878929138, -0.9538851976394653, -1.163962483406067, -0.9970688819885254, -0.5351038575172424, -0.9409009218215942, -0.6190817952156067, -0.6802687644958496, -0.34686872363090515, -0.42236223816871643, -2.2173659801483154, -0.9377086758613586, -0.7622680068016052, -0.34157124161720276, -0.8874232769012451, -1.2041321992874146, -0.8357946276664734, 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{"epoch": 48, "f_star": 0.2249656617641449, "n_oracle_calls": 6076, "epoch_fa_scores": [-0.3489396870136261, -0.9260448217391968, -0.32198652625083923, -1.038297176361084, -0.9681572914123535, -0.8941760659217834, -1.716027855873108, -1.4280784130096436, -0.8400671482086182, -0.33809903264045715, -0.809439480304718, -0.8854543566703796, -0.9191880226135254, -1.5299335718154907, -0.83228600025177, -0.9276473522186279, -1.1555255651474, -0.7198596000671387, -0.792221188545227, -1.542153000831604, -0.7160636782646179, -1.8227404356002808, -0.5020076632499695, -0.9907082319259644, -1.0251117944717407, -0.3635893166065216, -0.9296239018440247, -1.1449655294418335, -0.8753097057342529, -1.0151572227478027, -1.0388399362564087, -0.7670063972473145, -0.4803709387779236, -0.7409541606903076, -1.2213993072509766, -0.8848770260810852, -0.9527201652526855, -1.9211289882659912, -1.2368897199630737, -0.9160720109939575, -0.8799044489860535, -1.1931408643722534, -0.9213768243789673, 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{"epoch": 49, "f_star": 0.2249656617641449, "n_oracle_calls": 6200, "epoch_fa_scores": [-0.8724662661552429, -1.214202642440796, -1.7262625694274902, -0.5649586915969849, -0.9652076959609985, -0.7652538418769836, -0.9268155097961426, -1.7354212999343872, -1.427201509475708, -1.0081946849822998, -1.2272089719772339, 0.05001265928149223, -0.9690521359443665, -0.4783881902694702, -0.7273001074790955, -0.9588749408721924, -0.11083333194255829, -0.7139894366264343, -1.394778847694397, -1.083738923072815, -0.8841039538383484, -0.930366039276123, -0.9079532027244568, -0.45547205209732056, -0.6541091799736023, -0.7721554636955261, -0.7107434272766113, -1.022778868675232, -1.2065849304199219, -0.946290910243988, -1.009603500366211, -0.9959640502929688, -0.3518063426017761, -0.7584258913993835, -1.2561603784561157, -0.6681294441223145, -1.0082201957702637, -1.2387295961380005, -1.212020993232727, -0.8311978578567505, -0.22683149576187134, -0.8607543706893921, -1.1217212677001953, 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{"epoch": 50, "f_star": 0.2249656617641449, "n_oracle_calls": 6324, "epoch_fa_scores": [-1.3639103174209595, -1.051762580871582, -0.5116162300109863, 0.07689795643091202, -1.0715059041976929, -1.0395607948303223, -1.2324954271316528, -0.4584749639034271, -0.993580162525177, -0.8276278972625732, -0.5888417363166809, -1.0646477937698364, -0.8914865851402283, -0.4003995954990387, -0.7711633443832397, -0.8547534942626953, -1.0596706867218018, -1.4496697187423706, -1.030010461807251, -0.5235365033149719, -0.9238300323486328, -0.5940334796905518, -0.8996667861938477, -1.988224983215332, -0.8206931352615356, -0.8646067380905151, -1.7385437488555908, -1.2836298942565918, -0.6887764930725098, -0.9132106900215149, -0.5880945324897766, -0.9973002076148987, -0.9018053412437439, -1.0431016683578491, -0.8242140412330627, -0.9444827437400818, -1.0213688611984253, -0.754155158996582, -0.4400014877319336, -1.168365240097046, -0.9381605982780457, -0.9456398487091064, -1.044384241104126, 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{"epoch": 52, "f_star": 0.2249656617641449, "n_oracle_calls": 6572, "epoch_fa_scores": [-0.7121065855026245, -1.0106908082962036, -0.8049039244651794, -1.0006623268127441, -1.0557847023010254, -1.239122748374939, -0.4530251622200012, -1.007955551147461, -0.9315248727798462, -1.2127056121826172, -1.1390067338943481, -0.8579375147819519, -0.9757981896400452, -0.748847246170044, -1.0393455028533936, -1.1071701049804688, -0.6097983717918396, -1.3263238668441772, -0.8373145461082458, -0.07398241758346558, -0.3830898702144623, -0.901336133480072, -0.4046952724456787, -0.9199066162109375, -0.7524598240852356, -1.4758018255233765, -0.9835614562034607, -1.1057416200637817, -0.5968591570854187, -0.7842294573783875, -0.770382821559906, -0.5638746619224548, -0.916417121887207, -0.8503071665763855, -0.5548723936080933, -1.1762926578521729, -1.9553393125534058, -0.734977126121521, -0.9915899038314819, -1.4246129989624023, -0.8162768483161926, -0.5217345952987671, -0.8403169512748718, 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"C[NH+]1CC[C@H](NC(=O)c2csc(-c3ccc(F)cc3)n2)C1", "Cc1cc(C(=O)Nc2ccnn2-c2ccc(Cl)cc2)n[nH]1", "CC(C)C(NC(=O)Cc1ccc(I)cc1)c1ccccc1"], "t_gen": 35.956, "t_surrogate": 0.0, "t_oracle": 35.956, "t_ddpp": 4.136, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1375, "cumulative_ddpp_steps": 2750, "wall_sec": 2478.311, "elapsed_sec": 40.092}
{"epoch": 55, "f_star": 0.2249656617641449, "n_oracle_calls": 6944, "epoch_fa_scores": [-1.0511176586151123, -0.3221217691898346, -0.8411743640899658, -0.8232451677322388, -0.8528279066085815, -0.6291216015815735, -0.7010496258735657, -1.2501935958862305, -0.260113388299942, -0.4459596276283264, -0.9664852619171143, -1.0830661058425903, -0.7454543709754944, -0.5864547491073608, -1.1915302276611328, -1.0223921537399292, -0.9191683530807495, -1.1937105655670166, -0.850700318813324, -1.5318272113800049, -0.4040782153606415, -1.3683351278305054, -0.8121898770332336, -0.8627811074256897, -0.5725855231285095, -0.8038325905799866, -0.7356633543968201, -0.8112789392471313, -0.7560139298439026, -1.0717511177062988, -0.8399282693862915, -0.996020495891571, -0.9642514586448669, -1.08705735206604, -0.5457642674446106, -1.032996654510498, -0.8646419644355774, -0.9975552558898926, -1.787343144416809, -1.1105601787567139, -1.0481516122817993, -0.7437069416046143, -0.8250954747200012, 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-0.9356733560562134, -0.7118200063705444, -0.9573253393173218, -0.9016450643539429, -0.7815020680427551, -0.6490477919578552, -0.8625889420509338, -0.7026737928390503, -1.020741581916809, -1.6178921461105347, -0.7486953735351562, -0.48566383123397827, -0.8402800559997559, -1.138857364654541, -1.0030275583267212, -0.8011231422424316, -0.6727414727210999, -0.49530142545700073, -0.8322283625602722, -0.904504656791687, -1.0138798952102661, -0.5291200876235962, -0.8777768611907959, -0.7240058779716492, -0.6796005368232727, -1.0351485013961792, -0.7221572399139404, -0.913237988948822, -0.8716952800750732, -1.1309348344802856, -0.9321122169494629, -1.3816499710083008, -0.648377537727356, -1.9906024932861328], "epoch_fa_smiles": ["c1ccc(CN2CCN(c3nnc(-c4ccccc4)s3)CC2)cc1", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(Cl)c2)CCN1c1ccc(F)cc1", "Cc1cc(C(=O)Nc2nnc(-c3ccc(F)cc3)s2)n[nH]1", "c1ccc(-c2nnc(CN3CCN(c4ncccn4)CC3)s2)cc1", "O=C(CCC1CC[NH2+]CC1)Nc1nc(-c2ccc(F)cc2)ns1", 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"CC(C)c1ccccc1"], "t_gen": 35.753, "t_surrogate": 0.0, "t_oracle": 35.753, "t_ddpp": 4.138, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1400, "cumulative_ddpp_steps": 2800, "wall_sec": 2518.203, "elapsed_sec": 39.892}
{"epoch": 56, "f_star": 0.2249656617641449, "n_oracle_calls": 7068, "epoch_fa_scores": [-0.6661989688873291, -0.7542032599449158, -1.927022933959961, -0.8744552135467529, -0.4874357283115387, -1.343183994293213, -1.560901165008545, -2.098660945892334, -0.6034620404243469, -1.2197139263153076, -0.9601330161094666, -0.8845486640930176, -1.0074093341827393, -0.7260606288909912, -0.7673599123954773, -1.857231616973877, -2.04394268989563, -1.9996824264526367, -0.672200620174408, -0.8301763534545898, -1.1391174793243408, -0.33059659600257874, -0.899451494216919, -2.0323288440704346, -0.8267464637756348, -0.24623705446720123, -0.21752220392227173, -0.5492434501647949, -0.24581515789031982, -0.578576922416687, -0.8475847840309143, -0.5650877952575684, -1.1380385160446167, -0.6835969090461731, -0.5002351999282837, -0.4215468764305115, -0.4564690589904785, -0.8472311496734619, -0.7239587306976318, -0.668300449848175, -0.42109251022338867, -0.6292344331741333, -0.9083051085472107, 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{"epoch": 59, "f_star": 0.2249656617641449, "n_oracle_calls": 7440, "epoch_fa_scores": [-0.6063075065612793, -0.7367520928382874, -0.6478925943374634, -0.9830504059791565, -1.1580127477645874, -0.9441689848899841, -0.5310544371604919, -1.0942814350128174, -1.013569712638855, -1.0486648082733154, -1.051028847694397, -1.1839016675949097, -0.981184720993042, -1.1264147758483887, -0.7859678864479065, -1.500802755355835, -0.720805823802948, -0.5947002172470093, -0.5422518849372864, -1.306534767150879, -0.7413678169250488, -0.5636224746704102, -1.0251864194869995, -0.556353747844696, -0.4719027876853943, -0.5426710247993469, -0.997052788734436, -0.9857555031776428, -1.013573408126831, -1.0401760339736938, -1.2134501934051514, -1.2914446592330933, -1.028813362121582, -0.8064391613006592, -0.16121521592140198, -0.5454978942871094, -0.43541789054870605, -0.3963771164417267, -0.4740663170814514, -0.4797968566417694, -0.42020195722579956, -0.25661540031433105, -0.8818106055259705, 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{"epoch": 60, "f_star": 0.2249656617641449, "n_oracle_calls": 7564, "epoch_fa_scores": [-1.660865306854248, -1.1595085859298706, -0.40863677859306335, -1.0307217836380005, -0.9633265733718872, -0.7135240435600281, -0.6759448647499084, -0.9425114989280701, -1.305490493774414, -0.932109534740448, -0.8330785036087036, -0.8222606778144836, -1.2105215787887573, -0.7804571986198425, -0.637934148311615, -1.5116816759109497, -1.4333932399749756, -0.7597396969795227, -0.7308968901634216, -0.5278007388114929, -0.6352506279945374, -0.8608579039573669, -0.9286039471626282, -0.8635634779930115, -0.7791720032691956, -1.1594871282577515, -1.068825125694275, -0.6975246667861938, -0.841002345085144, -0.8053613305091858, -0.6734759211540222, -0.8905904293060303, -0.5748370885848999, -0.9182127714157104, -0.9983977675437927, -1.2896145582199097, -0.8542492985725403, -0.42503514885902405, -1.0895830392837524, -0.9684933423995972, -0.2903592586517334, -0.5670031905174255, -0.41721054911613464, 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{"epoch": 62, "f_star": 0.2249656617641449, "n_oracle_calls": 7812, "epoch_fa_scores": [-0.7530162334442139, -0.8665459156036377, -1.299285650253296, -0.5910494923591614, -1.2044931650161743, -0.8241794109344482, -1.0265032052993774, -1.0106948614120483, -0.7430688738822937, -0.36215025186538696, -1.0295624732971191, -0.20909184217453003, -1.3584060668945312, -0.35781070590019226, -0.7024226784706116, -0.9298828840255737, -0.5282672047615051, -1.0593883991241455, -0.7126176953315735, -0.9589217305183411, -0.4379904270172119, -1.443727731704712, -0.7217755317687988, -0.8354266285896301, -0.936114490032196, -0.7481855154037476, -0.9364349842071533, -0.44563964009284973, -0.9768252372741699, -0.8358079791069031, -0.6276516318321228, -0.4190618693828583, -0.5610181093215942, -0.4380742311477661, -0.9566722512245178, -0.7776136994361877, -0.9258697032928467, -0.920534610748291, -0.2874750792980194, -1.1970633268356323, -0.8553032875061035, -0.9701391458511353, -1.0770326852798462, 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{"epoch": 66, "f_star": 0.30217450857162476, "n_oracle_calls": 8308, "epoch_fa_scores": [-0.46771693229675293, -1.112795352935791, -0.45340681076049805, -0.6362196803092957, -0.9525561332702637, -0.7900974154472351, -0.18773357570171356, -1.0283207893371582, -1.0506645441055298, -0.9562386274337769, -1.280429482460022, -0.6856024861335754, -0.47443827986717224, -0.6427434682846069, -1.5136951208114624, -1.1799453496932983, -1.026179313659668, -0.7116882801055908, -0.7191655039787292, -0.9949819445610046, -0.8908525705337524, -1.0851731300354004, -0.5132905840873718, -0.7838059663772583, -1.311193823814392, -0.8064342737197876, -1.0081956386566162, -0.3942370116710663, -0.8338278532028198, -0.558075487613678, -0.9889770746231079, -1.1412909030914307, -0.4582471549510956, -0.41528597474098206, -0.6678786873817444, -0.7102100849151611, -0.9752687811851501, -0.956163227558136, -0.5077700018882751, -1.3920791149139404, -1.0232067108154297, -0.6701412200927734, -0.9939683079719543, 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{"epoch": 67, "f_star": 0.30217450857162476, "n_oracle_calls": 8432, "epoch_fa_scores": [-0.9273441433906555, -1.2019107341766357, -1.1430720090866089, -1.345105528831482, -1.008833646774292, -1.1885007619857788, -0.5664973258972168, -0.8521474003791809, -0.7981512546539307, -0.9669893383979797, -0.887779712677002, -1.2246450185775757, -0.4584771692752838, -0.9433662295341492, -1.482507586479187, -1.2273157835006714, -1.5770366191864014, -0.741081178188324, -0.14185571670532227, -0.7399214506149292, -0.406771719455719, -0.5487319231033325, -0.9491518139839172, -0.5141658782958984, -0.8261560797691345, -0.3464699685573578, -0.7590756416320801, -0.9610908031463623, -1.276275873184204, -0.9269629120826721, -1.3606785535812378, -1.137237310409546, -0.466287225484848, -0.8670600056648254, -0.8408316373825073, -0.9553766250610352, -0.864613950252533, -0.9374895691871643, -0.40199193358421326, -1.0778018236160278, -0.3473704755306244, -0.7703774571418762, -1.0427523851394653, 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{"epoch": 69, "f_star": 0.30217450857162476, "n_oracle_calls": 8680, "epoch_fa_scores": [-0.9579794406890869, -0.8623672723770142, -0.6880798935890198, -0.6829044222831726, -0.5108620524406433, -5.0, -1.0427744388580322, -1.163349986076355, -1.3144772052764893, -1.2032854557037354, -1.2633228302001953, -0.810034453868866, -0.8236165046691895, -1.2162821292877197, -1.0057265758514404, -1.2654194831848145, -0.6149021983146667, -1.1745132207870483, -0.5994608998298645, -1.1338980197906494, -1.8133236169815063, -1.1808974742889404, -1.5599188804626465, -0.8904248476028442, -0.6737609505653381, -1.2382365465164185, -0.9476380348205566, -0.5812283158302307, -1.2238945960998535, -1.2488142251968384, -1.1146788597106934, -0.9057798981666565, -0.7937792539596558, -1.2035243511199951, -1.0814660787582397, -0.978448212146759, -0.8742414712905884, -0.7081449627876282, -1.267365574836731, -0.6012826561927795, -0.9087916612625122, -0.9967387914657593, -0.49181991815567017, -1.1360920667648315, 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"O=C(c1ccc2cc(Cl)ccc2n1)N1CCC(c2cccc(F)c2)CC1", "O=C(c1cc(F)c(F)cc1F)N1CCN(c2nc3ccccc3s2)CC1", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "O=C(c1ccc(F)c(Cl)c1)N1CCC(c2cnc3ccccc3n2)CC1", "O=C(c1ccc2cc(F)ccc2n1)N1CCN(c2cccc(F)c2)CC1", "O=C(NC[C@H](O)Cc1cccc(Cl)c1)c1ccc(Cl)nc1", "Cc1nc(-c2ccc(Cl)cc2)ccc1C(=O)N1CCc2ccccc2C1", "O=C(c1ccc2ccccc2n1)N1CCN(c2ccc(F)c(F)c2)CC1", "O=C(NCc1nc2ccccc2s1)N1CCSc2ccccc21", "O=C(NCc1nc2ccccc2s1)c1ccc(Cl)c(F)c1", "CSc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)cc1", "O=C(CNC(=O)c1ccc(F)cc1)c1ccc(F)cc1", "Fc1ccc(Cl)cc1SCc1nc(-c2ccc(Cl)cc2)no1", "Nc1ccc(C(=O)Nc2ccc(-c3ccccc3F)cc2)cc1", "O=c1nc(CN2CCN(c3ccc(Cl)cc3)CC2)cc2ccccc2n1", "Cc1nc(CNc2ccccn2)cc(-c2ccc(Cl)cc2)n1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "Clc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1", "O=C(c1ccnc2cc(F)ccc12)N1CCN(c2ccc(Cl)cc2)CC1", "Cn1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)ns2)n1", "Cc1ccc(C(=O)N2CCc3nnc(-c4ccc(F)cc4)nc3C2)cn1", "C[C@H]1[C@@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)CCC[NH+]1C", 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{"epoch": 72, "f_star": 0.30217450857162476, "n_oracle_calls": 9052, "epoch_fa_scores": [-1.026785135269165, -0.8447877168655396, -0.4731388986110687, -0.6106483936309814, -0.9657161831855774, -0.9666667580604553, -0.3481982350349426, -1.3649704456329346, -0.3486647307872772, -1.1413463354110718, -0.5270568132400513, -0.8574764132499695, -0.8895037174224854, -0.6122065186500549, -0.8312068581581116, -1.5736229419708252, -1.4824153184890747, -0.8398454189300537, -0.5781799554824829, -0.6431018114089966, -1.593887448310852, -0.9160391092300415, -0.8726218342781067, -1.5893006324768066, -1.356068730354309, -0.9266387224197388, -0.9220589399337769, -1.079028606414795, -0.7488656640052795, -0.6115204691886902, -0.9066324234008789, -0.5487275719642639, -0.8797883987426758, -0.8626750707626343, -0.3313182592391968, -0.8174116015434265, -0.45894330739974976, -1.670387625694275, -0.6783223748207092, -0.7460013628005981, -1.6467465162277222, -1.0373303890228271, -0.6332436203956604, 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"CC(C)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1", "CC(C)(C)[NH+]1CCN(C(=O)Nc2ccc(Br)cc2Cl)CC1", "Cc1cc(C(=O)N2CCN(C(C)(C)C)CC2)c2ccc(Cl)cc2n1"], "t_gen": 37.083, "t_surrogate": 0.0, "t_oracle": 37.083, "t_ddpp": 4.362, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1825, "cumulative_ddpp_steps": 3650, "wall_sec": 3225.707, "elapsed_sec": 41.445}
{"epoch": 73, "f_star": 0.30217450857162476, "n_oracle_calls": 9176, "epoch_fa_scores": [-0.8987144827842712, -0.29670149087905884, -0.6917718052864075, -1.0578175783157349, -1.1373721361160278, -1.2942078113555908, -0.753235399723053, -0.7140586376190186, -0.8543553352355957, -1.0638318061828613, -0.48700204491615295, -0.4695698916912079, -0.7516977787017822, -1.0178844928741455, -0.9161155223846436, -0.842017412185669, -0.914129376411438, -0.7416272163391113, -0.3883589804172516, -0.7922019958496094, -0.8893288373947144, -0.6108377575874329, -0.8127601742744446, -0.7634287476539612, -0.6595123410224915, -1.1185495853424072, -0.911492109298706, -1.0631235837936401, -0.4758066236972809, -0.9932373762130737, -1.968201994895935, -0.7136510014533997, -1.0784926414489746, -0.5090201497077942, -0.7622766494750977, -0.8061144948005676, -0.8702936172485352, -0.25677651166915894, -0.7829156517982483, -1.0522792339324951, -1.1738444566726685, -0.9214465618133545, -0.021611711010336876, 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{"epoch": 74, "f_star": 0.30217450857162476, "n_oracle_calls": 9300, "epoch_fa_scores": [-1.1095963716506958, -0.47661057114601135, -0.7884353995323181, -0.9313375353813171, -0.8403945565223694, -0.6598508358001709, -0.8206496238708496, -0.7753147482872009, -0.15884675085544586, -1.4218248128890991, -1.1448732614517212, -1.9189571142196655, -0.6693227887153625, -0.88565993309021, -0.924795925617218, -1.2157403230667114, -0.9621723294258118, -0.966717541217804, -0.7257026433944702, -1.2108913660049438, -0.8694297671318054, -0.8450556993484497, -0.8551335334777832, -0.9024141430854797, -0.9306649565696716, -0.7221177816390991, -1.5065300464630127, -0.8399547338485718, -1.3190075159072876, -0.9356973171234131, -0.8931044936180115, -1.005629062652588, -0.7896325588226318, -0.5630200505256653, -0.6058059930801392, -0.2568981945514679, -0.626204252243042, -0.6123813390731812, -0.8823930621147156, -0.9173530340194702, -0.6051919460296631, -0.6982291340827942, -0.5244523882865906, 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{"epoch": 76, "f_star": 0.30217450857162476, "n_oracle_calls": 9548, "epoch_fa_scores": [-0.6567720174789429, -1.2912880182266235, -1.059198260307312, -1.1059473752975464, -0.6912209391593933, -0.9394227266311646, -0.696892499923706, -0.6977671384811401, -1.2012299299240112, -1.857832908630371, -0.595524787902832, -0.9887353777885437, -0.8067219257354736, -0.8624235987663269, -1.2092467546463013, -0.5635122656822205, -0.6769158840179443, -1.0061949491500854, -0.8270685076713562, -1.043814778327942, -0.4760377109050751, -0.6361828446388245, -0.8212964534759521, -0.4873780608177185, -0.690812885761261, -0.6274706721305847, -0.6712548136711121, -0.6663205027580261, -0.776971697807312, -0.8507195115089417, -0.9513692855834961, -0.83212810754776, -1.1043254137039185, -0.5466193556785583, -0.8006455302238464, -0.9036332368850708, -0.9324650764465332, -0.8667925000190735, -0.658208966255188, -0.865086555480957, -0.5549950003623962, -0.6998595595359802, -0.8814645409584045, 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{"epoch": 77, "f_star": 0.30217450857162476, "n_oracle_calls": 9672, "epoch_fa_scores": [-1.2847338914871216, -0.8504782319068909, -0.7854786515235901, -0.872852623462677, -0.970170795917511, -1.9058666229248047, -0.6972124576568604, -0.7337420582771301, -0.9454350471496582, -0.7977036237716675, -0.8353050947189331, -0.9157481789588928, -1.9996775388717651, -2.0216479301452637, -0.9581385850906372, -0.8494408130645752, -0.5939570069313049, -0.714844822883606, -0.9204687476158142, -0.694534957408905, -0.8959788084030151, -0.9234694242477417, -1.3156696557998657, -0.8915901184082031, -0.7724497318267822, -0.65854412317276, -1.064221978187561, -0.4302612841129303, -0.8091277480125427, -0.6457414031028748, -0.8452772498130798, -0.9047355055809021, -1.06268310546875, -1.2255206108093262, -0.9118853211402893, -0.9842947721481323, -0.7972840070724487, -0.884850025177002, -0.6684947609901428, -0.6241196393966675, -0.8826791644096375, -0.7500948905944824, -0.6268237233161926, 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"t_oracle": 43.272, "t_ddpp": 4.74, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 1950, "cumulative_ddpp_steps": 3900, "wall_sec": 3438.287, "elapsed_sec": 48.012}
{"epoch": 78, "f_star": 0.30217450857162476, "n_oracle_calls": 9796, "epoch_fa_scores": [-0.7478811740875244, -1.144518494606018, -1.020079493522644, -0.8560214638710022, -0.7315280437469482, -0.7666805982589722, -1.0050418376922607, -0.7783541679382324, -0.7388562560081482, -1.5093683004379272, -0.5047527551651001, -0.8824689388275146, -0.6193674206733704, -0.8957512378692627, -1.2197786569595337, -0.7622153162956238, -0.8251708149909973, -0.8674479126930237, -1.050700068473816, -0.9752126336097717, -0.9046289324760437, -1.717430591583252, -0.9571990370750427, -0.5667891502380371, -1.321616291999817, -0.88438880443573, -1.0873392820358276, -1.124053716659546, -1.3260579109191895, -0.3760267198085785, -0.8759403824806213, -0.4775591790676117, -0.9706503748893738, -0.8834362030029297, -0.8844515085220337, -0.7621011137962341, -0.9276469349861145, -0.8697949647903442, -0.9401828050613403, -1.1879234313964844, -1.08194100856781, -1.4776747226715088, -0.813959538936615, 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{"epoch": 79, "f_star": 0.30217450857162476, "n_oracle_calls": 9920, "epoch_fa_scores": [-1.109796404838562, -0.8066754937171936, -1.105798363685608, -1.1963893175125122, -0.726631224155426, -0.6378176212310791, -0.6203317046165466, -1.0159908533096313, -0.9834709167480469, -0.7374860644340515, -0.7838472723960876, -1.0355165004730225, -0.766162633895874, -0.7458561658859253, -0.8774553537368774, -0.8010825514793396, -0.612850546836853, -0.8031662702560425, -0.7091786861419678, -0.9740434288978577, -0.9908691644668579, -1.3029491901397705, -0.5513561964035034, -0.7393310070037842, -0.8060096502304077, -0.7378836870193481, -0.4517882466316223, -0.6006534099578857, -0.7993331551551819, -0.9118794202804565, -0.8436945080757141, -1.0754852294921875, -0.7120605707168579, -0.9194817543029785, -0.9394140839576721, -0.5853228569030762, -1.0406675338745117, -1.7126868963241577, -0.7733612060546875, -1.0098778009414673, -0.9544639587402344, -0.6073987483978271, -0.895804226398468, 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{"epoch": 80, "f_star": 0.30217450857162476, "n_oracle_calls": 10044, "epoch_fa_scores": [-0.9264569282531738, -0.9599918127059937, -0.9852742552757263, -0.7735511064529419, -0.8395499587059021, -0.9182785153388977, -0.5066457986831665, -0.8897204995155334, -1.3615145683288574, -0.9519749283790588, -1.1335152387619019, -1.503406047821045, -0.9135774374008179, -0.762912392616272, -0.8005062937736511, -0.4697730839252472, -1.0252490043640137, -0.5555223822593689, -1.2882031202316284, -1.0500684976577759, -0.7619104385375977, -0.7240123152732849, -1.404935598373413, -0.9679242968559265, -1.2238714694976807, -1.0573177337646484, -0.21863830089569092, -0.8962385058403015, -0.8560841083526611, -0.9804530739784241, -0.8422322273254395, -1.1638081073760986, -0.5050593614578247, -0.52374267578125, -0.703903079032898, -0.6072887778282166, -1.0594924688339233, -1.0643110275268555, -0.655387282371521, -0.8828445076942444, -0.7458639740943909, -0.7933432459831238, -0.48553526401519775, 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{"epoch": 81, "f_star": 0.30217450857162476, "n_oracle_calls": 10168, "epoch_fa_scores": [-1.1130770444869995, -0.903500497341156, -1.1136218309402466, -0.6888836622238159, -1.4139072895050049, -0.9265897870063782, -1.0286179780960083, -1.113345980644226, -0.8975749611854553, -0.7851359844207764, -1.0762900114059448, -0.4578085243701935, -1.0389487743377686, -0.7997369170188904, -1.5803229808807373, -0.7376959323883057, -0.8667408227920532, -0.6976051330566406, -0.9310960173606873, -1.6791456937789917, -1.1059534549713135, -1.2244691848754883, -0.9384940266609192, -0.8972952961921692, -1.1793626546859741, -0.7840550541877747, -0.9835021495819092, -0.6488649845123291, -0.6553799510002136, -0.4308916926383972, -0.7985691428184509, -0.7771658897399902, -1.0395418405532837, -0.8975740671157837, -1.5033738613128662, -0.8793082237243652, -0.7893361449241638, -0.7394375205039978, -1.1153578758239746, -0.9016070365905762, -0.8355478644371033, -0.7212580442428589, -1.510095238685608, 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{"epoch": 86, "f_star": 0.30217450857162476, "n_oracle_calls": 10788, "epoch_fa_scores": [-1.0312806367874146, -0.46120330691337585, -0.6592886447906494, -0.9349559545516968, -1.1952717304229736, -0.896477997303009, -0.7195122838020325, -0.7480188608169556, -1.6034743785858154, -1.1906607151031494, -0.986515462398529, -1.124761939048767, -1.4254719018936157, -0.8200139403343201, -0.7152031660079956, -0.38854843378067017, -0.9775897264480591, -0.7599782943725586, -0.9759935140609741, -1.1066322326660156, -0.7180430293083191, -0.9218240976333618, -1.6802639961242676, -0.623960554599762, -2.5206708908081055, -1.0787014961242676, -0.7192302346229553, -0.7567838430404663, -0.8618621230125427, -0.7448759078979492, -0.9009437561035156, -0.8886667490005493, -0.7740058898925781, -0.9455969929695129, -0.66376793384552, -0.9613016843795776, -0.8685182929039001, -0.976224958896637, -1.1017460823059082, -0.906623363494873, -1.3035242557525635, -0.8853409290313721, -0.6154735684394836, 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{"epoch": 90, "f_star": 0.30217450857162476, "n_oracle_calls": 11284, "epoch_fa_scores": [-0.6602522134780884, -1.652863621711731, -0.9369724988937378, -1.291473627090454, -0.7636504769325256, -1.073997974395752, -0.9830746054649353, -1.7775235176086426, -1.1898880004882812, -0.5432353019714355, -1.1001161336898804, -0.8348289132118225, -1.3144711256027222, -1.004252314567566, -0.6923567056655884, -0.9859176874160767, -0.747387707233429, -1.4945998191833496, -1.7003918886184692, -0.9052459597587585, -0.8045845627784729, -0.805565595626831, -0.9133127927780151, -0.48614516854286194, -1.5004369020462036, -1.0539686679840088, -0.43961137533187866, -0.9619938135147095, -0.8889403343200684, -0.9816690683364868, -0.8455091118812561, -0.7398627996444702, -0.8477430939674377, -0.8580331802368164, -0.8198350071907043, -0.47613826394081116, -0.5983284115791321, -1.4651508331298828, -0.7974981665611267, -0.7604761123657227, -0.6158979535102844, -1.182408094406128, -0.8164333701133728, 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{"epoch": 91, "f_star": 0.30217450857162476, "n_oracle_calls": 11408, "epoch_fa_scores": [-1.3737685680389404, -0.8586665391921997, -0.3621024489402771, -0.8203252553939819, -0.6961330771446228, -1.0555715560913086, -0.675939679145813, -1.1584476232528687, -0.686517596244812, -0.5329961776733398, -0.964205801486969, -1.0762426853179932, -0.9595010280609131, -0.9586562514305115, -1.0552222728729248, -1.4556657075881958, -1.009757161140442, -1.9467244148254395, -1.4338070154190063, -1.001305341720581, -1.4066981077194214, -1.5240098237991333, -1.1492998600006104, -0.5503205060958862, -1.5325968265533447, -1.3949999809265137, -0.8015255331993103, -0.840508759021759, -0.5529700517654419, -0.0717439204454422, -0.7605890035629272, -0.9337785243988037, -0.9546968340873718, -0.4183003008365631, -0.9013605713844299, -0.7842439413070679, -0.2894830107688904, -0.29341110587120056, -0.8429946899414062, -0.7951792478561401, -0.3121088743209839, -1.0614330768585205, -0.4265134632587433, 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{"epoch": 92, "f_star": 0.30217450857162476, "n_oracle_calls": 11532, "epoch_fa_scores": [-0.4296521544456482, -0.8629947900772095, -1.3535306453704834, -0.8509036302566528, -1.2082223892211914, -0.4145660698413849, -0.7435765266418457, -0.15688456594944, -0.5015882253646851, -1.3914350271224976, -0.8080944418907166, -1.0321966409683228, -1.3910151720046997, -0.9314800500869751, -0.7764595150947571, -1.0062676668167114, -0.6019585132598877, -0.8987102508544922, -0.8700876235961914, -0.8969265818595886, -1.3009767532348633, -1.2506517171859741, -0.8171790838241577, -0.623035192489624, -0.7492636442184448, -1.0884697437286377, -0.7638700604438782, -0.544100821018219, -1.0951485633850098, -0.7070822715759277, -0.8358798027038574, -1.1042734384536743, -0.7139735817909241, -0.2593398988246918, -0.8910780549049377, -0.8867630958557129, -0.7732017040252686, -0.8002229928970337, -0.6283407807350159, -0.7654885649681091, -1.0726087093353271, -0.96509850025177, -0.9173510670661926, 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{"epoch": 93, "f_star": 0.30217450857162476, "n_oracle_calls": 11656, "epoch_fa_scores": [-0.7522871494293213, -0.5104748010635376, -2.0562732219696045, -1.1433972120285034, -0.4879341423511505, -0.6821223497390747, -0.5131453275680542, -0.8364962935447693, -1.6249078512191772, -0.48341426253318787, -1.4512858390808105, -1.116903305053711, -0.5917481184005737, -0.24804064631462097, -1.077091932296753, -0.9559271931648254, -0.40169426798820496, -0.33784082531929016, -0.45147714018821716, -0.4630644917488098, -0.9368537664413452, -0.7569988369941711, -0.7623969912528992, -0.7786532044410706, -0.30492281913757324, -0.930109977722168, -0.7605069279670715, -0.757378339767456, -0.7218732237815857, -0.7483317255973816, -0.6899052262306213, -1.3253587484359741, -0.8794130086898804, -1.3047865629196167, -0.8834351897239685, -0.7075802683830261, -0.9902436137199402, -0.5735692977905273, -1.3641960620880127, -0.9595920443534851, -0.7746525406837463, -0.6570596098899841, -1.1343072652816772, 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4.244, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2400, "cumulative_ddpp_steps": 4800, "wall_sec": 4236.589, "elapsed_sec": 41.916}
{"epoch": 96, "f_star": 0.30217450857162476, "n_oracle_calls": 12028, "epoch_fa_scores": [-0.7448936700820923, -0.8446862697601318, -0.9051229357719421, -0.9155495762825012, -1.0272445678710938, -0.7326273918151855, -1.096477746963501, -0.8598103523254395, -1.0735071897506714, -0.7895354628562927, -1.1877034902572632, -0.8124693036079407, -1.5424576997756958, -1.3630001544952393, -0.5337502360343933, -0.83772873878479, -0.969346821308136, -0.6873185038566589, -0.8019834756851196, -0.7014318108558655, -1.2571213245391846, -0.6011816263198853, -1.4551960229873657, -1.0269293785095215, -1.2951430082321167, -0.7802165150642395, -1.4301173686981201, -0.963405966758728, -1.1685519218444824, -0.8114670515060425, -0.9293537139892578, -0.7636638879776001, -1.0787066221237183, -0.5343108177185059, -1.072174072265625, -1.023669719696045, -0.6557398438453674, -0.7228936553001404, -0.9209409952163696, -0.8332553505897522, -0.7469738721847534, -0.8463561534881592, -0.6987763047218323, 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"O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc(-c2nn[n-]n2)cc1"], "t_gen": 40.596, "t_surrogate": 0.0, "t_oracle": 40.596, "t_ddpp": 5.529, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2425, "cumulative_ddpp_steps": 4850, "wall_sec": 4282.715, "elapsed_sec": 46.125}
{"epoch": 97, "f_star": 0.30217450857162476, "n_oracle_calls": 12152, "epoch_fa_scores": [-0.9216279983520508, -0.8228390216827393, -0.8092564344406128, -1.348946452140808, -1.6387553215026855, -0.7195765972137451, -0.7344943881034851, -1.0976823568344116, -0.4753094017505646, -0.08961789309978485, -0.6319642066955566, -1.2890187501907349, -0.7024312615394592, -0.4976467192173004, -0.9188326597213745, -0.9008575081825256, -0.9828687906265259, -1.452589511871338, -0.5984688401222229, -0.6841011643409729, -0.8943106532096863, -0.6013806462287903, -0.8974589705467224, -1.2846019268035889, -0.8572637438774109, -0.19539913535118103, -1.1808993816375732, -0.9352526664733887, -0.686411440372467, -0.007702338509261608, -1.0025607347488403, -0.49288955330848694, -1.5209240913391113, -0.4707668721675873, -0.6212702393531799, -0.846110463142395, -1.0168689489364624, -0.7024081945419312, -0.7498800158500671, -1.6416369676589966, -0.9215848445892334, -1.1049259901046753, -1.027332067489624, 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"C[C@H](NC(=O)c1ccc2c(c1)OCO2)c1c[c-][n+]([O-])[c-]c1"], "t_gen": 39.455, "t_surrogate": 0.0, "t_oracle": 39.455, "t_ddpp": 5.195, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2450, "cumulative_ddpp_steps": 4900, "wall_sec": 4327.365, "elapsed_sec": 44.65}
{"epoch": 98, "f_star": 0.30217450857162476, "n_oracle_calls": 12276, "epoch_fa_scores": [-1.0464354753494263, -0.9759659767150879, -0.7969797253608704, -1.023780107498169, -1.3099414110183716, -0.9672759175300598, -1.1876152753829956, -1.7682400941848755, -0.85291987657547, -0.9563977122306824, -1.28466796875, -1.2804818153381348, -0.9553820490837097, -0.7092066407203674, -0.8979101777076721, -0.47096070647239685, -0.7868123650550842, -0.6328164339065552, -0.9218552708625793, -0.769349992275238, -0.9701890349388123, -0.9081876873970032, -0.9736579060554504, -1.2577712535858154, -0.8136767148971558, -0.7016144394874573, -1.449386477470398, -1.1094697713851929, -0.6452146768569946, -0.667123019695282, -0.9151694178581238, -0.7956140637397766, -1.4800993204116821, -0.8112995028495789, -0.6272004246711731, -1.1151139736175537, -0.7046025395393372, -0.8289467692375183, -1.1491671800613403, -0.7146338820457458, -1.721204400062561, -0.8852795958518982, -1.1173206567764282, 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{"epoch": 102, "f_star": 0.30217450857162476, "n_oracle_calls": 12772, "epoch_fa_scores": [-0.7620890736579895, -0.9394744038581848, -1.065138578414917, -0.8792213201522827, -0.5150811076164246, -0.8932658433914185, -0.6309756636619568, -1.3438838720321655, -0.48180362582206726, -0.6665582060813904, -0.7614604830741882, -0.9583997130393982, -0.8662031292915344, -1.6824363470077515, -1.37601637840271, -1.8243348598480225, -1.183095097541809, -0.8337381482124329, -1.3198471069335938, -0.8679210543632507, -0.9618358016014099, -0.8568029999732971, -1.0570942163467407, -0.8085126280784607, -0.9663902521133423, -0.41948026418685913, -0.7645832896232605, -1.343875527381897, -0.7814770340919495, -1.0458266735076904, -1.0714765787124634, -1.2065527439117432, -0.3436431884765625, -1.0696431398391724, -1.0332156419754028, -0.6873587965965271, -1.0511189699172974, -0.8250284194946289, -0.6093071103096008, -0.5599668622016907, -0.5516765117645264, -0.6066676378250122, -1.0297696590423584, 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"O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)nc1Cl", "O=C(Cc1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1"], "t_gen": 38.665, "t_surrogate": 0.0, "t_oracle": 38.665, "t_ddpp": 4.914, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2575, "cumulative_ddpp_steps": 5150, "wall_sec": 4548.432, "elapsed_sec": 43.579}
{"epoch": 103, "f_star": 0.30217450857162476, "n_oracle_calls": 12896, "epoch_fa_scores": [-1.0735458135604858, -1.1699638366699219, -0.544224739074707, -0.9798616766929626, -0.7523011565208435, -1.0038197040557861, -0.980475664138794, -0.6869991421699524, -0.7792579531669617, -0.8706923723220825, -0.7943058609962463, -0.8019041419029236, -0.7329970598220825, -0.9917882680892944, -0.8125600218772888, -1.0849679708480835, -0.978538453578949, -1.0055307149887085, -0.6594104766845703, -1.0697176456451416, -0.7315276861190796, -0.2636556625366211, -0.7495269179344177, -1.3423805236816406, -0.8862850666046143, -0.7404307126998901, -0.8933930993080139, -0.4932921826839447, -0.7490494251251221, -0.7946426868438721, -0.945898711681366, -1.2500286102294922, -1.166780710220337, -1.1999017000198364, -0.8237130045890808, -1.3464328050613403, -0.8813128471374512, -0.9994664192199707, -0.932694137096405, -0.8032217621803284, -0.3526060879230499, -0.6354808211326599, -0.7750466465950012, 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{"epoch": 104, "f_star": 0.30217450857162476, "n_oracle_calls": 13020, "epoch_fa_scores": [-1.672196388244629, -1.556186318397522, -0.8789945840835571, -0.7714639902114868, -1.2201852798461914, -0.5633744597434998, -1.1375354528427124, -0.8406815528869629, -0.49856820702552795, -0.9220733642578125, -0.9244425892829895, -0.7144129872322083, -0.7256209254264832, -0.8763394355773926, -0.4306558668613434, -0.8914786577224731, -1.689146637916565, -0.5465115308761597, -0.9074404239654541, -0.7240259051322937, -0.88420569896698, -0.8785250186920166, -0.8456995487213135, -1.0500881671905518, -0.7506341934204102, -1.1216391324996948, -1.0057368278503418, -0.7962486743927002, -0.7041123509407043, -0.7803727984428406, -0.9360613822937012, -0.9511576890945435, -0.700417160987854, -0.7937585711479187, -0.5466124415397644, -0.5599843263626099, -0.7745827436447144, -1.3159252405166626, -0.6407322883605957, -0.7974146008491516, -0.810637354850769, -0.7224867343902588, -0.9901183247566223, 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{"epoch": 105, "f_star": 0.30217450857162476, "n_oracle_calls": 13144, "epoch_fa_scores": [-1.4344381093978882, -0.7998879551887512, -0.5373326539993286, -1.1540440320968628, -0.9777364730834961, -0.9759894609451294, -1.4747673273086548, -1.4388819932937622, -0.7821249961853027, -0.9001038670539856, -0.6722332835197449, -0.9849172234535217, -0.4567683935165405, -0.8361238241195679, -0.8489090204238892, -0.6987891793251038, -0.9121151566505432, -0.7623518705368042, -1.2688039541244507, -1.4524506330490112, -0.7692075967788696, -0.9785672426223755, -1.0807600021362305, -0.9165213704109192, -0.42231959104537964, -0.6384591460227966, -0.8765260577201843, -0.7585684061050415, -0.8098378777503967, -0.9917285442352295, -0.8917382955551147, -0.668857991695404, -0.7083758115768433, -0.7103410363197327, -0.7491822838783264, -1.107669711112976, -1.1260998249053955, -1.302330732345581, -1.3660552501678467, -0.9899067878723145, -0.8383243083953857, -0.7553003430366516, -0.8916083574295044, 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"O=C(CCCc1ccccc1)Nc1ccc(-c2nn[n-]n2)cn1"], "t_gen": 36.694, "t_surrogate": 0.0, "t_oracle": 36.694, "t_ddpp": 4.982, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2700, "cumulative_ddpp_steps": 5400, "wall_sec": 4768.978, "elapsed_sec": 41.676}
{"epoch": 108, "f_star": 0.30217450857162476, "n_oracle_calls": 13516, "epoch_fa_scores": [-0.6346031427383423, -0.8745291233062744, -1.0037853717803955, -1.2217583656311035, -1.3672881126403809, -0.7206981182098389, -1.091892957687378, -0.1785610318183899, -0.8134357333183289, -0.5730205178260803, -0.8517777323722839, -0.5781996846199036, -1.3119874000549316, -0.7026270627975464, -0.6883669495582581, -0.28881120681762695, -0.9200636148452759, -0.7039057016372681, -0.8326623439788818, -0.6879847049713135, -0.5639632940292358, -0.5490111112594604, -1.144623875617981, -0.9245718717575073, -0.7389176487922668, -1.1367084980010986, -0.8653559684753418, -0.47165995836257935, -0.9207624197006226, -1.1041650772094727, -0.6321442127227783, -0.8525486588478088, -0.6180593967437744, -1.103897213935852, -0.8562453389167786, -0.681914210319519, -0.6010156273841858, -0.7824677228927612, -0.9851230382919312, -0.9627555012702942, -0.740028977394104, -1.17724609375, -0.7327703833580017, 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{"epoch": 109, "f_star": 0.30217450857162476, "n_oracle_calls": 13640, "epoch_fa_scores": [-1.2310633659362793, -0.765496015548706, -0.9841740727424622, -0.7331920266151428, -0.9319003820419312, -0.6806026101112366, -0.9757540822029114, -1.130914568901062, -1.3828943967819214, -0.8548436760902405, -0.9513006806373596, -0.5880346894264221, -1.8140649795532227, -1.3005567789077759, -1.1914563179016113, -0.5120893120765686, -0.7704917192459106, -1.0362344980239868, -0.7900644540786743, -0.8584189414978027, -0.8219441771507263, -0.47166457772254944, -1.170290470123291, -0.8931478261947632, -0.8176566362380981, -0.8247299194335938, -0.6033453941345215, -0.7212615609169006, -0.8811567425727844, -0.8315411806106567, -0.9740684032440186, -0.5549817085266113, -0.7262930274009705, -0.8451575040817261, -0.6394665837287903, -0.4883691370487213, -0.8913125991821289, -1.5908012390136719, -0.8735979199409485, -0.6906901597976685, -0.8723874092102051, -0.6653746366500854, -0.8781236410140991, 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"Cc1ccc(C(=O)NCc2csc3ccc(F)cc23)nn1"], "t_gen": 39.226, "t_surrogate": 0.0, "t_oracle": 39.226, "t_ddpp": 4.881, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2750, "cumulative_ddpp_steps": 5500, "wall_sec": 4861.943, "elapsed_sec": 44.107}
{"epoch": 110, "f_star": 0.30217450857162476, "n_oracle_calls": 13764, "epoch_fa_scores": [-1.1847831010818481, -0.7480131983757019, -0.7947092652320862, -0.5270525217056274, -0.7004715204238892, -1.6738816499710083, -0.7688095569610596, -1.164958119392395, -0.8182520270347595, -0.6996521353721619, -1.001144289970398, -0.6303333044052124, -0.9465728998184204, -1.0695626735687256, -0.6218191981315613, -1.6274734735488892, -0.44586557149887085, -0.8415405750274658, -0.9140236973762512, -1.6791757345199585, -0.6520954966545105, -0.9808114171028137, -1.3081605434417725, -1.4558626413345337, -0.6860833764076233, -0.735465407371521, -1.027362585067749, -0.840313732624054, -1.3824025392532349, -0.8117426633834839, -0.684292197227478, -0.9095140099525452, -0.7096420526504517, -0.8379992842674255, -1.5278327465057373, -0.8834757208824158, -1.1108685731887817, -0.8846376538276672, -0.9047427177429199, -0.9418380260467529, -0.47166407108306885, -0.7057273387908936, -1.0784770250320435, 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"t_surrogate": 0.0, "t_oracle": 39.929, "t_ddpp": 5.213, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2775, "cumulative_ddpp_steps": 5550, "wall_sec": 4907.086, "elapsed_sec": 45.142}
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"O=C(NCC1CCc2ccccc2C1)c1nc2ccccc2s1", "O=C(N[C@H]1CCN(c2ncccn2)C1)c1nc2c(s1)CCCC2", "CC(C)[C@H]1CCCN(C(=O)N[C@@H]2CCC3(CCCO3)C2)C1", "CC(C)N1CCN(Cc2nnc(-c3ccc(Cl)cc3)o2)CC1", "Fc1ccc(CNC2CCN(c3ccc(Cl)cc3)CC2)cc1", "O=C(NCc1nc2ccccc2s1)c1ccc(F)c(Cl)c1", "CCc1nccc(C(=O)Nc2cc(=O)n3ccccc3n2)n1", "Cc1cc(C(=O)N2CC[C@H](Cc3ccc(Br)cc3)C2)on1", "C[C@H]1CN(C(=O)c2nccnc2F)CC[NH+]1Cc1ccccc1", "Cc1cc(C(=O)NC2(c3ccc(Cl)cc3)CC2)c(C)nn1", "O=C(NCc1ncc2ccccc2n1)c1cnc2n[nH]nc2c1", "Cc1nc(NCc2ccccn2)nc(-c2ccc(F)cc2)n1", "CC1CC[C@H]2CN(C(=O)NCc3ccc(Cl)nc3)C[C@H]2C1", "Cn1ccc(C(=O)N[C@H]2CCN(c3ccc(Cl)cc3)C2)n1", "Cc1nnc(NC(=O)[C@H]2CCC[C@H]2c2ccc(Cl)cc2)s1", "O=C(NC1CCN(c2ccc(F)cc2)CC1)c1cccnc1Br", "Cn1ccc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)n1", "O=C(NCc1ccccn1)C(=O)N1CCc2ncccc2C1", "Clc1ccc(C[NH2+]C2CCN(c3ccc(Cl)nn3)CC2)cc1", "O=C(c1c[c-]c(Cl)cc1)N1CC[C-](C(=O)N2C[CH-]CC2)CC1", "O=C(Nc1nc2cc(F)ccc2s1)C1CCN(C2CC2)C1", "O=C(Nc1nc(Cl)ccc1Cl)N1CCC[C@@H](C(F)(F)F)C1", "C[C@H]1CCC[C@@H](NC(=O)Cc2ccc(N3CCCCC3)nc2)C1", "CC(=O)N1CCC(NC(=O)c2ccn([O-])c(=O)c2)CC1", "O=C(Nc1ncc(Cl)cc1Cl)N1CCN(c2ncccn2)CC1", "Cc1nccnc1N1CCN(C(=O)Nc2ccc(Cl)cn2)CC1", "CC(C)NCCCN(C)C(=O)c1ccc(Br)cn1", "COCC(=O)N1CCCC1Nc1nc2ccc(Cl)cc2s1", "Cc1ccc(F)cc1NC(=O)N1CC[NH+](C2CCCCC2)CC1", "Cc1nnc(C(=O)Nc2ccc(-c3nnc(C)s3)cc2)s1", "CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)nc1", "O=C(NC1CCN(c2ccccc2)CC1)c1ccc(Cl)cc1Cl", "CC(=O)[C@@H]1CCCCN1C(=O)c1ccc(-c2nn[n-]n2)cc1", "O=C(c1cccnn1)N1CC[NH+](Cc2cc(Cl)ccc2F)CC1", "CC(C)c1[c-]cc(C(=O)N2CCN(c3ncncn3)CC2)cc1", "Cc1nsc(NC(=O)c2nnc(-c3ccc(Cl)cc3)s2)n1", "O=C(Nc1ccc(-c2nccs2)cc1)c1cccc2ncnn12", "COC(=O)N[C@@H]1CCCN(Cc2ccccc2)C1", "Cc1cccc(-c2nc(C)nc(NCc3[c-]cncc3)n2)c1", "C[C@@H]1C[NH2+]CCN1CC1CCN(C(=O)c2ccc(Cl)cc2)CC1", "Cc1nccnc1C(=O)N1CC[NH+](Cc2cccc(Cl)c2)CC1", "CCN1CCCC(C(=O)NCc2nsc(C)n2)C1", "Cc1nc(C)c(C(=O)Nc2ccc(C(C)C)nc2)c(C)n1", "CC(C)c1nsc(NC(=O)C[C@H](C)c2ccc(F)cc2)n1", "CCc1ccc(S(=O)(=O)NC(C)c2ncc(C)s2)cc1", "O=C(c1cncs1)N1CC[NH+](Cc2nc3ccccc3s2)CC1", 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{"epoch": 114, "f_star": 0.5681319832801819, "n_oracle_calls": 14260, "epoch_fa_scores": [-2.216959238052368, -0.9051727056503296, -0.871426522731781, -1.0833868980407715, -0.6307146549224854, -1.7113120555877686, -1.5845422744750977, -2.0874156951904297, -0.7695792317390442, -0.6223910450935364, -0.8311452269554138, -0.8918696641921997, -0.8811178803443909, -0.9467048048973083, -0.7232798933982849, -1.2049740552902222, -0.7331516742706299, -1.6705902814865112, -1.8637696504592896, -1.2859406471252441, -0.9365691542625427, -1.7500824928283691, -0.85761958360672, -0.9701834917068481, -1.1914408206939697, -1.248881220817566, 0.43094566464424133, -1.5422850847244263, -0.5290485620498657, -0.5761666893959045, -0.3967943489551544, -1.4029313325881958, -0.5505286455154419, -1.0432088375091553, -0.31713637709617615, -1.7138210535049438, -0.20921948552131653, -0.020653551444411278, -0.6963313817977905, -1.5422719717025757, -0.9897735714912415, -0.7289204001426697, -1.1828075647354126, 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{"epoch": 115, "f_star": 0.5681319832801819, "n_oracle_calls": 14384, "epoch_fa_scores": [-0.9994509220123291, -0.3673010766506195, -1.0956274271011353, -0.8941749930381775, -0.8270067572593689, -0.9300050139427185, -0.81153404712677, -0.8048030734062195, -0.6835993528366089, -1.192753553390503, -1.141250491142273, -1.3459564447402954, -1.6817759275436401, -0.6542189717292786, -1.019793152809143, -1.0146287679672241, -1.4554873704910278, -1.1642121076583862, -0.6948773264884949, -0.8336045145988464, -0.7475594878196716, -0.7700964212417603, -0.598626971244812, -0.5681179165840149, -0.4986485242843628, -0.8915190100669861, -1.697520136833191, -1.000535011291504, -0.7748720645904541, -1.3143528699874878, -0.8554105162620544, -1.8277162313461304, -0.6847110986709595, -1.9175342321395874, -1.044255256652832, -1.0322411060333252, -0.9608445763587952, -0.39624929428100586, -1.2789949178695679, -0.7834662199020386, -1.0206001996994019, -0.5428664088249207, -0.8494998812675476, 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{"epoch": 117, "f_star": 0.5681319832801819, "n_oracle_calls": 14632, "epoch_fa_scores": [-0.8343777656555176, -0.6595476865768433, -1.145039439201355, -0.9264131188392639, -1.3279228210449219, -0.46429669857025146, -1.5490527153015137, -0.6100287437438965, -0.8235467672348022, -0.9095621109008789, -0.5549834370613098, -0.65255206823349, -0.6172795295715332, -0.23908305168151855, -0.7517850399017334, -1.5556435585021973, -0.952070951461792, -1.4961183071136475, -0.8207830786705017, -0.7918161749839783, -0.8132761716842651, -0.5478618741035461, -0.665132999420166, -0.8057103157043457, -0.8969491720199585, -0.6963551640510559, -1.1168640851974487, -0.692016065120697, -0.762132465839386, -1.1073652505874634, -0.9230889678001404, -0.7857247591018677, -0.874804675579071, -1.2657113075256348, -0.8863799571990967, -0.8801550269126892, -0.8172951936721802, -0.7848175168037415, -1.2710604667663574, -1.0147757530212402, -5.0, -0.7427458167076111, -0.745023787021637, -0.7992850542068481, 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"t_surrogate": 0.0, "t_oracle": 38.643, "t_ddpp": 4.938, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 2950, "cumulative_ddpp_steps": 5900, "wall_sec": 5216.429, "elapsed_sec": 43.581}
{"epoch": 118, "f_star": 0.5681319832801819, "n_oracle_calls": 14756, "epoch_fa_scores": [-1.231598138809204, -1.695049524307251, -0.7542550563812256, -0.49512335658073425, -0.8436167240142822, -0.5699264407157898, -1.3449186086654663, -1.1894043684005737, -0.621247410774231, -0.9780135750770569, -0.893836259841919, -0.9856696724891663, -1.423332691192627, -0.7951220870018005, -0.7737578749656677, -0.8448143005371094, -0.6975213885307312, -0.9005470275878906, -0.5938005447387695, -0.5255186557769775, -0.8964606523513794, -1.5626120567321777, -0.7623199224472046, -0.47552019357681274, -0.578250527381897, -0.924281895160675, -0.9760761260986328, -1.014309287071228, -0.8924592733383179, -0.717681884765625, -0.4924425780773163, -1.8887755870819092, -1.276253581047058, -0.7313616871833801, -1.027957797050476, -0.9297524094581604, -0.6565660834312439, -0.5363287925720215, -0.602239191532135, -0.7041804790496826, -1.2636699676513672, -0.9451720714569092, -0.7240803241729736, 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42.08}
{"epoch": 119, "f_star": 0.5681319832801819, "n_oracle_calls": 14880, "epoch_fa_scores": [-0.6313394904136658, -0.5701825022697449, -0.6641149520874023, -0.7791664004325867, -0.9604815244674683, -0.9130318760871887, -0.6988015174865723, -1.2266583442687988, -1.1159651279449463, -0.8474160432815552, -0.44751977920532227, -0.9980317950248718, -0.723511278629303, -0.7186293005943298, -1.1306166648864746, -0.577235996723175, -0.5549741983413696, -0.9707210659980774, -0.7556590437889099, -0.6142765283584595, -0.754942774772644, -0.7095397710800171, -1.2544258832931519, -0.7224457263946533, -1.2674899101257324, -0.5768124461174011, -0.7963425517082214, -1.53899085521698, -0.6122402548789978, -0.8336920142173767, -0.9558606147766113, -0.7434458136558533, -0.8377494215965271, -1.0884908437728882, -0.7537164688110352, -1.2395962476730347, -0.3188633918762207, -0.9458080530166626, -0.3186032176017761, -0.7976216077804565, -0.9099472761154175, -0.9436888098716736, -0.6543419361114502, 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"Cn1nnnc1NC(=O)N1CCCN(c2ccc(Cl)cc2)CC1", "CSc1ccc(C(=O)N2CCN(c3ccc(C)nn3)CC2)cc1"], "t_gen": 50.254, "t_surrogate": 0.0, "t_oracle": 50.254, "t_ddpp": 5.112, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3000, "cumulative_ddpp_steps": 6000, "wall_sec": 5313.877, "elapsed_sec": 55.366}
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"t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3025, "cumulative_ddpp_steps": 6050, "wall_sec": 5356.701, "elapsed_sec": 42.824}
{"epoch": 121, "f_star": 0.5681319832801819, "n_oracle_calls": 15128, "epoch_fa_scores": [-1.574275255203247, -0.9122501611709595, -1.2126455307006836, -1.0952478647232056, -1.016032099723816, -0.895168125629425, -0.8306554555892944, -0.9966924786567688, -0.7592368721961975, -0.7638199329376221, -1.1357091665267944, -0.9219149351119995, -0.7371073961257935, -0.8259000778198242, -0.9104905724525452, -0.6967349052429199, -0.6071591377258301, -0.8988734483718872, -0.673060417175293, -0.8614377975463867, -1.0453904867172241, -0.5514792203903198, -0.6499764919281006, -1.091620683670044, -0.7103279232978821, -0.9751037359237671, -0.9750561714172363, -0.7846319079399109, -0.6752301454544067, -0.7691720128059387, -0.9297798275947571, -0.6199668645858765, -0.8435447216033936, -0.5995502471923828, -1.4940682649612427, -1.2929503917694092, -1.5030255317687988, -0.7800197005271912, -0.7479414343833923, -1.8247592449188232, -1.9996824264526367, -0.5355116724967957, -1.9177311658859253, 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"t_oracle": 41.007, "t_ddpp": 4.269, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3050, "cumulative_ddpp_steps": 6100, "wall_sec": 5401.979, "elapsed_sec": 45.277}
{"epoch": 122, "f_star": 0.5681319832801819, "n_oracle_calls": 15252, "epoch_fa_scores": [-0.8631981611251831, -0.7476320266723633, -1.8441194295883179, -1.6582313776016235, -0.5613023638725281, -1.2151293754577637, -1.0046358108520508, -0.7585331797599792, -1.306706428527832, -0.8045929074287415, -1.0832446813583374, -0.7589520215988159, -0.6533387303352356, -0.7928473353385925, -0.5698836445808411, -0.6141992211341858, -0.7501632571220398, -0.698502242565155, -0.3864735960960388, -0.7944737076759338, -0.3601430654525757, -0.9416075348854065, -0.47192901372909546, -0.5922894477844238, -0.816486120223999, -0.7190059423446655, -0.6875505447387695, -0.716948390007019, -0.6576509475708008, -0.8617886900901794, -0.8253694772720337, -1.8587926626205444, -1.9241318702697754, -0.6657494902610779, -0.9512640237808228, -0.6531516313552856, -0.7854947447776794, -1.18101167678833, -0.6241167187690735, -1.2854788303375244, -0.9505599737167358, -1.9778282642364502, -0.853909969329834, 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{"epoch": 125, "f_star": 0.5681319832801819, "n_oracle_calls": 15624, "epoch_fa_scores": [-1.1861732006072998, -0.5655085444450378, -1.5857428312301636, -1.1696422100067139, -0.980682909488678, -0.6802908182144165, -0.8051170706748962, -1.0551940202713013, -0.9757724404335022, -0.7605056762695312, -1.2808480262756348, -0.862785816192627, -0.8208544850349426, -0.54063880443573, -0.525837779045105, -1.061558723449707, -1.4658136367797852, -0.5266782641410828, -0.5106590390205383, -0.7784249782562256, -0.7915271520614624, -0.2617418169975281, -1.4580320119857788, -1.3225258588790894, -1.0653554201126099, -1.3451751470565796, -1.1717430353164673, -1.1337921619415283, -0.6374796628952026, -1.4631119966506958, -0.6473149061203003, -0.8937518000602722, -0.8443869948387146, -1.1346256732940674, -1.1621854305267334, -1.1168581247329712, -0.9107608795166016, -0.642035186290741, -0.8131365776062012, -1.2644333839416504, -1.3801296949386597, -0.4131939709186554, -1.8689470291137695, 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{"epoch": 126, "f_star": 0.5681319832801819, "n_oracle_calls": 15748, "epoch_fa_scores": [-1.1139270067214966, -0.8022626042366028, -0.7313031554222107, -0.874523937702179, -0.7146859169006348, -0.46260151267051697, -0.40812572836875916, -0.599690854549408, -0.8750163316726685, -0.6462621688842773, -1.0073212385177612, -0.7582904100418091, -0.32025039196014404, -0.7751143574714661, -1.1353380680084229, -0.22063738107681274, -0.8258301019668579, -0.8666966557502747, -0.4451726973056793, -1.714260458946228, -0.6929144263267517, -0.9479581713676453, -0.8878326416015625, -0.534822940826416, -0.5169942378997803, -0.14135360717773438, -0.48049724102020264, -0.4149007201194763, -1.1493796110153198, -0.48487767577171326, -0.739038348197937, -0.48070889711380005, -1.5862168073654175, -0.8079527616500854, -0.20214702188968658, -0.8048655390739441, -0.8733493685722351, -0.9726150631904602, -0.5251314043998718, -1.7914789915084839, -0.47882792353630066, -1.2032550573349, -0.8393127918243408, 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"n_valid": 124, "cumulative_diffusion_passes": 3175, "cumulative_ddpp_steps": 6350, "wall_sec": 5635.793, "elapsed_sec": 41.16}
{"epoch": 127, "f_star": 0.5681319832801819, "n_oracle_calls": 15872, "epoch_fa_scores": [-0.5359887480735779, -0.7072134613990784, -0.9692322611808777, -1.2718079090118408, -0.33961138129234314, -1.2398362159729004, -1.3970601558685303, -0.7036954760551453, -0.9857752323150635, -1.2582062482833862, -1.0856623649597168, -0.8232961893081665, -0.8139866590499878, -1.0986249446868896, -0.42786553502082825, -0.8138550519943237, -1.1015758514404297, -1.1753133535385132, -0.9774425625801086, -0.6584374308586121, -1.2846994400024414, -0.9390364289283752, -1.4695950746536255, -1.4870760440826416, -1.8670618534088135, -0.574969470500946, -0.6755222678184509, -0.8722816705703735, -0.5821377038955688, -0.8516883850097656, -1.2324434518814087, -1.5597482919692993, -0.6634957790374756, -1.093037486076355, -1.88339102268219, -1.2151075601577759, -0.7909805178642273, -1.044040322303772, -1.2204272747039795, -0.8000440001487732, -0.5673894286155701, -0.9152855277061462, -0.543251633644104, 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{"epoch": 128, "f_star": 0.5681319832801819, "n_oracle_calls": 15996, "epoch_fa_scores": [-0.927323043346405, -1.1815690994262695, -0.9846727848052979, -0.7283819317817688, -0.9193472862243652, -0.2932887077331543, -0.9615965485572815, -0.6009128093719482, -0.795540988445282, -0.45902279019355774, -1.1477241516113281, -0.7969456315040588, -0.2625773847103119, -0.5771920680999756, -0.7323816418647766, -0.7076969742774963, -0.7287510633468628, -0.6740046739578247, -0.9751400947570801, -1.5517284870147705, -0.4787248969078064, -0.6628173589706421, -0.5202709436416626, -0.7752314209938049, -1.4579930305480957, -0.6148104667663574, -0.8228206634521484, -1.0551698207855225, -0.7904164791107178, -1.225784182548523, -0.9746689796447754, -0.9604344964027405, -0.2932926416397095, -0.7212486267089844, -0.7257059216499329, -0.9180983304977417, -1.490146517753601, -0.9455949068069458, -1.0807362794876099, -0.6966623663902283, -1.0591696500778198, -0.34918785095214844, -1.808138370513916, 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"O=C(c1ccc(Cl)cc1)N1CCN(C(=O)c2cc[n+]([O-])cn2)CC1", "O=C(NCCOc1ccc(Cl)cc1)c1ccc(Br)nc1", "O=C(C1CC[NH+](Cc2ccc(F)cc2)CC1)N1CCc2cccnc21", "CN1CCC(CNc2nsc(C(=O)N3CCCC3)n2)C1", "O=C(NCc1nnc(-c2cccnc2)s1)c1ncccc1Cl", "CNC(=O)N1CC[NH+](Cc2nnc(C3CCCCC3)s2)CC1", "Fc1ccc(-c2nnc(CN3CC(c4ccc(F)cc4)C3)s2)cc1", "CC(=O)N1CC[NH+](Cc2nnc(-c3ccc(F)cc3)s2)C[C@H]1C", "CC(=O)c1ccc(C(=O)NCc2nnc(C)s2)cn1", "Cc1nnc(N2CCC(C(=O)Nc3ccc(Cl)c(F)c3)CC2)s1", "Cc1nnc(N2CCC(NC(=O)c3ccc(F)c(F)c3)CC2)s1", "O=C(c1ccc(F)cc1)N1CCN(C(=O)c2ccc(Br)cc2)CC1", "Clc1ccc(CSCc2nnc(-c3ncccn3)o2)cc1", "O=C(c1cnc2n[nH]nc2c1)N1CC[NH+](Cc2ccc(F)cc2)CC1", "[O-][n+]1ccc(CNCc2nnc(-c3ccccc3)s2)cc1", "Clc1ccc(-c2nnc(CCCc3ccccc3)s2)cc1", "Cc1cc(NC(=O)c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1", "Cc1ccc(-n2nc(C)cc2NC(=O)c2cccc(Cl)c2)cc1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)c(Cl)c3)s2)cc1", "O=C(Nc1ccc(F)cc1)N1CCc2nc(-c3ccccn3)sc2C1", "Cc1ccc(C(=O)Nc2nnc(C)n2-c2ccc(Cl)cc2)cn1", "Cc1cc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)ccc1F", 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{"epoch": 129, "f_star": 0.5681319832801819, "n_oracle_calls": 16120, "epoch_fa_scores": [-0.6768069267272949, -0.9922636151313782, -0.8290984034538269, -0.8890896439552307, -0.5288211107254028, -1.0160118341445923, -0.7770769000053406, -1.2833207845687866, -0.9548066258430481, -1.0785813331604004, -0.8777773380279541, -0.9408358931541443, -1.0386083126068115, -0.7122187614440918, -0.9929545521736145, -1.1909986734390259, -1.1224967241287231, -0.8814391493797302, -1.1408761739730835, -0.980547308921814, -0.7247539162635803, -0.6076741218566895, -0.5938392877578735, -0.7662946581840515, -1.043740153312683, -1.0935192108154297, -0.9043495655059814, -0.8867095112800598, -0.7419533133506775, -1.0184780359268188, -0.6602503657341003, -0.8567554950714111, -0.8366495370864868, -0.8380621075630188, -0.9740945100784302, -0.7615327835083008, -1.1120491027832031, -0.8204159140586853, -1.1721993684768677, -0.9528489112854004, -0.8428001403808594, -0.5091556906700134, -0.8011288642883301, 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{"epoch": 130, "f_star": 0.5681319832801819, "n_oracle_calls": 16244, "epoch_fa_scores": [-0.8436389565467834, -0.6457383036613464, -0.4525066018104553, -0.9494664072990417, -0.81048583984375, -0.9819151759147644, -0.7700417041778564, -1.0553208589553833, -0.8897152543067932, -1.1871145963668823, -0.6253157258033752, -0.9260830879211426, -0.5670087337493896, -1.1467658281326294, -0.9621448516845703, -1.3470661640167236, -0.7512053847312927, -1.2969913482666016, -1.2469412088394165, -0.669000506401062, -1.8962560892105103, -1.0447604656219482, -0.7583742737770081, -0.776393711566925, -0.6481780409812927, -0.8573411107063293, -0.43175435066223145, -1.6645710468292236, -0.6196112036705017, -0.9246820211410522, -0.6565421223640442, -1.5161890983581543, -0.6305884718894958, -0.5564588904380798, -0.7972881197929382, -0.9266359806060791, -2.1643073558807373, -0.7283212542533875, -0.8940739631652832, -1.8023583889007568, -0.6876260042190552, -1.5868895053863525, -0.8687838315963745, 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{"epoch": 131, "f_star": 0.5681319832801819, "n_oracle_calls": 16368, "epoch_fa_scores": [-0.5641144514083862, -1.176578164100647, -0.8058405518531799, -0.8747379779815674, -1.5487308502197266, -0.8286798000335693, -0.9387093782424927, -0.4033159911632538, -0.9791865348815918, -1.6304057836532593, -0.9640436768531799, -1.8494781255722046, -0.7078684568405151, -0.8294854164123535, -1.1156388521194458, -1.0981937646865845, -0.9273236989974976, -0.9840977191925049, -0.6744801998138428, -1.8272379636764526, -0.7096549868583679, -1.7027997970581055, -1.8027373552322388, -0.7869538068771362, -1.3210246562957764, -1.3669586181640625, -0.7583739161491394, -1.600156545639038, -0.5148990154266357, -0.7341466546058655, -1.818563461303711, -1.3018758296966553, -0.5070691704750061, -0.5190368890762329, -0.392351895570755, -1.910852313041687, -0.7677746415138245, -1.1471763849258423, -2.3077361583709717, -0.9742425680160522, -0.7958593964576721, -0.612814724445343, -0.9900789856910706, 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{"epoch": 135, "f_star": 0.5681319832801819, "n_oracle_calls": 16864, "epoch_fa_scores": [-1.0792102813720703, -0.8167282938957214, -0.6109294891357422, -1.1104074716567993, -1.3601621389389038, -0.6906726360321045, -0.7408974766731262, -0.7823367118835449, -0.8576726913452148, -0.5345208048820496, -0.7895364165306091, -0.8609846234321594, -0.7521107196807861, -0.9139726758003235, -0.7204576134681702, -0.9183767437934875, -1.3922449350357056, -0.7769325971603394, -0.7034074664115906, -0.9280890822410583, -0.709191083908081, -0.8395476341247559, -1.2089333534240723, -0.9247618913650513, -1.2087852954864502, -0.604857325553894, -0.7467566132545471, -0.6125990748405457, -0.8705134987831116, -0.9195016622543335, -0.9667749404907227, -0.3676210343837738, -0.9962634444236755, -0.6003602743148804, -1.010110855102539, -0.9151715636253357, -0.8822863101959229, -0.5307396650314331, -0.823096513748169, -0.7535010576248169, -1.9175357818603516, -0.5887535810470581, -0.8801658153533936, 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"[O-][n+]1ccc(CCS)cc1", "O=C(Nc1ccc(-c2ccc(Cl)cc2)nc1F)c1cccnn1", "O=C(Nc1cnc(-c2ccncc2)nc1)c1ccc(F)cc1F", "[O-][n+]1ccc(N2CCC([NH2+]Cc3ccc(Cl)cc3)CC2)cc1", "Cc1ccc(CNc2ncc(-c3ccc(Cl)cc3)nn2)cc1", "O=C(c1ccc(Cl)c(Cl)c1)c1ccc(CN2CCCC2)s1", "Cc1nnc(NC(=O)NCc2ncccc2C)s1", "O=C(Nc1nccs1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1", "C[C@@H]1CN(C(=O)[C@H]2C[C@@H]2C[NH3+])CCN1c1ccc(Cl)cc1", "CCc1nnc(C(=O)NCc2ccc(Cl)nc2)s1", "Cc1ccc(C(=O)Nc2nnc(-c3ccccc3)nc2C)nn1", "Cc1nnc(N2CCC[C@H]2C(=O)Nc2ccc(Cl)nc2)s1", "O=C(NCc1nc2ccccc2s1)c1cnc2ccccc2n1", "O=C(Cc1nsc2ccccc12)NCc1ccc(Br)cc1", "CCSc1ccc(C(=O)Nc2nc(Cl)ns2)cc1", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(F)c2)CC[C@H]1c1ccc(F)cc1", "C[C@@H]1CN(C(=O)c2ccc(Cl)c(F)c2)CCN1c1ccc(Cl)cc1", "NC(=O)c1ccc(NC(=O)c2ccc3ncccc3c2)cn1", "CSc1nc(C)cc(C(=O)N2CCN(c3ccncc3)CC2)n1", "C[C@H]1CN(C(=O)c2ccc(F)c(F)c2)CCN1c1ccc(Cl)cn1", "O=C(Nc1cnn(-c2ccc(Cl)c(Cl)c2)n1)c1cncs1", "[O-][n+]1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1", "[O-][n+]1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)cc1", "O=C(Nc1nnc(-c2ccccc2)s1)c1ccc2nsnc2c1", "Cc1nc(C)c(NC(=O)C(=O)Nc2ccc(Cl)cc2)s1", "O=C(Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)nn1", "O=C(Nc1nnc(-c2cccnc2)s1)c1nc2ccccc2s1", "Cc1nccnc1NC(=O)c1cnc(-c2ccc(Cl)cc2)nc1", "C[C@@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(Cl)cc1Cl", "C[NH+]1CCN(c2ccc(NC(=O)c3cccnc3Cl)cc2)CC1", "Cc1ccc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "CC1(c2ccc(F)cc2)CCN(C(=O)c2cccc3nccnc23)CC1", "NC(=O)c1ccc(C(=O)Nc2cc(Cl)nc(Cl)n2)cc1", "O=C(NCc1nc2ccccc2s1)c1ccc(O)c(F)c1", "O=C(CNC(=O)c1cn2ccccc2n1)c1cc[n+]([O-])cc1", "O=C(N[C@@H]1CCCOC1)[C@H]1CSCN1c1nc2ccccc2s1", "Cc1sc2ccccc2c1C(=O)NCc1ccc(I)nc1", "Cc1ccc(CN2CC[NH+](Cc3ccc(Cl)cc3)CC2)nn1", "Cc1ccc(C(=O)NC2CCN(c3ncc(Cl)cn3)CC2)cn1", "Cn1nc(C(=O)NCc2cccnc2)c2cc(Cl)ccc21", "O=c1[nH]c2ccc1cc2", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccccc2Cl)CC1", "NC(=O)N1CCN(c2ccc(Cl)cc2)CC1", "Clc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "Clc1ccc(-c2nc(NCc3nc[nH]n3)c3n2CCC3)cc1", "O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)c1ccc(Cl)s1", "Clc1ccc(-c2nnc(COc3ccc(Cl)cc3Cl)s2)cc1"], "t_gen": 34.909, "t_surrogate": 0.0, "t_oracle": 34.909, "t_ddpp": 4.09, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3400, "cumulative_ddpp_steps": 6800, "wall_sec": 6002.401, "elapsed_sec": 38.999}
{"epoch": 136, "f_star": 0.5681319832801819, "n_oracle_calls": 16988, "epoch_fa_scores": [-0.4317605197429657, -0.9732740521430969, -0.6812542080879211, -0.761067271232605, -1.2491095066070557, -0.7016162872314453, -0.8246251940727234, -1.0471452474594116, -0.7959520816802979, -0.8944520950317383, -0.7619975209236145, -0.7443652153015137, -0.5459030270576477, -0.8797922134399414, -0.5033693313598633, -0.7376346588134766, -0.8186163306236267, -0.7279897928237915, -1.586946725845337, -0.5554195046424866, -0.9940035939216614, -1.1278538703918457, -0.5059961080551147, -0.54133540391922, -1.3139092922210693, -0.8724440932273865, -0.7854489088058472, -0.5916423201560974, -1.0160664319992065, -0.8794253468513489, -0.7533551454544067, -0.8429540991783142, -0.8936825394630432, -0.46184781193733215, -0.8557235598564148, -0.8318212628364563, -1.280611515045166, -1.2671113014221191, -1.6292922496795654, -1.788849949836731, -1.2219102382659912, -0.874342679977417, -0.871868371963501, -0.687504231929779, -0.8294439315795898, -0.9717377424240112, -0.5227259993553162, -0.40811687707901, -0.6956654191017151, -0.6591442823410034, -0.5866891741752625, -0.8888327479362488, -0.556603729724884, -0.1764591783285141, -0.4977359473705292, -1.508649230003357, -0.6231819987297058, -0.7325623035430908, -1.1222203969955444, -0.783347487449646, -0.7251115441322327, -0.8036987781524658, -0.7744790315628052, -0.9083545804023743, -0.9572163224220276, -1.2550352811813354, -1.6903022527694702, -0.3304874002933502, -0.7745022773742676, -0.46094346046447754, -0.6975226998329163, -0.5318105816841125, -0.7609521746635437, -0.9932848811149597, -0.7711769342422485, -1.775631070137024, -0.4766716957092285, -1.684907078742981, -0.8841814994812012, -0.3225715160369873, -1.1856197118759155, -1.6181526184082031, -1.0866807699203491, -0.8960679173469543, -0.8696641325950623, -1.0047801733016968, -0.500534176826477, -0.499085396528244, -0.6764967441558838, -0.38660910725593567, -0.3579435348510742, -0.6553148031234741, -0.6220586895942688, -0.7285151481628418, -0.8130547404289246, -0.9370720982551575, -0.436240553855896, -0.5570249557495117, -1.8712184429168701, -1.7269104719161987, -1.151367425918579, -0.786233127117157, -0.5834037065505981, -0.4114503562450409, -0.6373715996742249, -0.31908196210861206, -0.5847027897834778, -0.49749547243118286, -0.982184648513794, -0.897158145904541, -0.611199140548706, -0.6076976656913757, -0.5162600874900818, -0.6176575422286987, -0.8847293853759766, -0.7101933360099792, -1.8002536296844482, -0.14908424019813538, -0.5279528498649597, -0.6527324318885803, -1.7236099243164062, -1.287912368774414, -0.4972612261772156, -0.5550085306167603], "epoch_fa_smiles": ["Fc1ccc(-c2nnc(CNc3ccc(Cl)cc3Cl)s2)cc1", "COc1nccc(C(=O)N2CC[NH+](c3ccccc3)[C@@H](C)C2)n1", "Cn1c(-c2cccnc2)nnc1N1CC[NH+](Cc2nccs2)CC1", "CCc1csc(N2CCN(Cc3ccc4ccccc4n3)CC2)n1", "C[C@@H]1CN(c2cnc(NCc3ccccc3)nc2)C[C@@H](C)O1", "Cc1nc(-c2ccc(Cl)cc2)ncc1NC(=O)c1cccnc1", "O=C(Nc1nnc(-c2ccccc2)s1)[C@@H]1CC[NH+]2CCC[C@H]2C1", "c1ccc(-c2ccc(-c3noc(CCc4nccs4)n3)cc2)cc1", "Cc1cc(-c2ccc(Cl)cc2)nc(NCc2ccccn2)n1", "Cc1nc(C(=O)N2CCC[C@H](c3ccccc3)C2)ccc1C[NH3+]", "Clc1ccccc1CNC1CCN(c2nc3ccccc3s2)CC1", "Cc1nnc([C@H]2CCC[C@H]2[NH2+]Cc2ccc3nocc3c2)s1", "O=C(Nc1nnc(-c2ccccc2)s1)c1cnc2[nH]nnc2c1", "O=C(Nc1ccccc1)c1ccc(-c2c(Cl)cccc2Cl)cc1", "O=C(NCc1nc2cccnc2s1)c1cnc2ccccc2n1", "O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1nn[n-]n1", "COc1nc(C)nc(N2CCN(C(=O)c3ccccc3)CC2)n1", "O=C(Nc1ccc(-c2cccnc2)cn1)c1ccc(Cl)cc1Cl", "CCc1nsc(CNC(=O)Cc2ccccc2)n1", "Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)s2)cc1", "O=C(Nc1cccc(-c2cc(Cl)ccc2Br)c1)c1ccccc1", "O=C(Nc1cc[n+]([O-])cc1[O-])c1ccc(-c2ccncc2)cc1", "O=C(c1nc2ccccc2s1)N1CCN(CCc2c[nH]c3ccccc23)CC1", "COc1ccc(C(=O)N2CCN(c3nnc(C)s3)CC2)c(F)c1", "C1=CN=CSC(c2ccccc2)=NC2=NC2=C1", "O=C(Nc1ccc(-c2nccs2)cc1)N1CCc2sccc2C1", "Cc1nnc(NC(=O)[C@H]2CCN(c3ccc(F)cc3)C2)s1", "Cc1ccc(-c2nnc(NC(=O)c3nnc(C)s3)s2)cc1", "O[C@H](C[NH2+]Cc1ccc(Br)cc1)Cc1nc2ccccc2s1", "FC(F)(F)Cc1ccc(NCc2nc3ccccc3s2)cc1", "O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN(c2ccncc2)C1", "O=C(c1cnc2snnc2c1)N1CCC[C@H]1Cc1ccccc1", "Cc1cnc(NC(=O)c2ccc(-c3ccccc3)nc2)c(C)n1", "Clc1cc(Cl)c(-c2nnc(SCc3ccccc3)o2)cc1Cl", "O=C(Nc1ccccc1-c1nncs1)[C@H]1C[C@@H]2CCCC[NH+]2C1", "c1ccc(-c2nnc(CN3CCCN(c4nccs4)CC3)s2)cc1", "[CH2][C@H]1CN(c2ccc(OCc3ccccc3)cc2)C[C@@H](C)N1", "CC[C@@H](C)C(=O)N1CCN(C(=O)c2cccnc2)CC1", "NC(=O)c1nc2ccccc2s1", "NCc1nc2ccccc2s1", "O=C(Nc1nccs1)C(=O)N1CCCC(c2ccccc2)C1", "O=C(Nc1nccs1)c1noc2c1CC[C@H](c1ccccc1)C2", "O=C(Nc1ccc(Cl)cc1F)C1CCN(c2ccccn2)CC1", "O=C(N1CCCCC1)C1(c2nnc(-c3ccccc3)s2)CC1Cl", "Nc1nnc(NC(=O)c2ccc(F)cc2)nc1-c1ccccc1", "C[C@H]1C[C@H](C)CN(c2ncnc(NCc3ccccc3)n2)C1", "O=C(NCc1nc2cccnc2s1)c1cc(Cl)cc(Cl)c1", "C[C@@H](NC(=O)c1nc2cccnc2s1)c1nc2ccccc2s1", "O=C(NCc1nc2cccnc2s1)N1CCc2ccccc2C1", "O=C(NCc1nc2cccnc2s1)c1cc(F)cc(F)c1", "O=C(Nc1nnc(-c2ccccc2)s1)c1nc2cccnc2s1", "O=C(Nc1ccc(-c2nccs2)cc1)N1CSc2ccccc21", "Cc1nnc(C(=O)Nc2nnc(-c3cccc(Cl)c3)s2)s1", "Cc1nnc(CSc2nnc(-c3nc4ccccc4s3)s2)s1", "Cc1nnc([C@H]2C[C@H]2C(=O)Nc2nc3ccccc3s2)s1", "O=C(Nc1ccccc1)N1CCc2cn[nH]c2C1", "O=C(NCc1nc2cccnc2s1)c1nccc2ccccc12", "O=C(NC[C@H](O)Cc1nc2cccnc2s1)c1ccccc1Br", "[NH3+][C@H]1CCCN(C(=O)c2cnc(-c3ccccc3)nc2)C1", "O=C(Nc1ccn2nnnc2c1)c1ncsc1-c1ccccc1", "OC(CNCc1nc2ccccc2s1)c1ccnc2ccccc12", "O=C(Nc1nc2ccccc2s1)c1ccc(-c2nn[n-]n2)cc1", "Cc1csc(C[NH+]2CCN(C(=O)[C@@H]3CCSC3)C[C@H]2C)n1", "CCc1nnc(C(=O)NCc2ccc(Cl)nn2)s1", "Clc1ccc(CSc2cc(Cl)ccc2-c2ccccc2)cc1", "S=C1N(Cc2ccccc2)CCN1Cc1ccc(Cl)cc1", "C[C@H](NC=O)c1nc2ccccc2s1", "Cc1csc(CSc2nnc(-c3nc4ccccc4s3)s2)n1", "O=C(c1nsc2ccccc12)N1CC[NH+](Cc2nccs2)CC1", "Fc1ccccc1CSc1nc2cc(-c3ccccc3)nnc2s1", "Cc1nnc(NC(=O)c2ccn(-c3ccc(Cl)cc3)n2)s1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)s1", "CN(Cc1ccc(C(F)(F)F)cc1)c1nc2ccccc2s1", "O=C(Cc1nc2ccccc2s1)NCc1ccc(Br)cc1", "Cc1ccc(CC(=O)Nc2nnc(-c3ccccc3)s2)c(Cl)c1", "O=CN1CCCC[C@H]1Cc1ccccc1", "C[C@@H]([NH2+]Cc1ccc(F)c(F)c1F)c1nc2ccccc2s1", "CCNC(=O)c1nc2ccccc2s1", "CCc1csc(CNC(=O)c2ncc(Br)cn2)n1", "CCc1nsc(C2(C)CCN(c3nnc(C(C)C)s3)CC2)n1", "O=C(Nc1nccs1)C(=O)N1CCCC(c2ccccc2)C1", "O=C(CSc1nccs1)NCCc1ccccc1", "O=C(NCc1ccccc1)c1sc(Cl)nc1Cl", "O=C(Nc1nc(-c2ccccc2)ncc1Cl)c1cc[n+]([O-])cc1", "O=C(N[C@H]1CCCN(c2ncccn2)CC1)c1ccc(Cl)cn1", "FC(F)(F)c1ccc(-c2nc(Cc3ccccc3)cs2)cc1", "O=C(NCc1nc2cccnc2s1)c1cnc2ccccc2n1", "O=C(NCc1nc2cccnc2s1)c1cnc2ccccc2n1", "O=C(NCc1nc2cccnc2s1)[C@H]1CCc2ccccc2C1", "N#CC(NCc1nc2ccccc2s1)c1nc2cccnc2s1", "Clc1cnc2sc(CNCn3nnc4ccccc43)nc2c1", "O=C(NC[C@H](O)c1ccccc1Cl)C1=Nc2ccccc2N=CS1", "O=C(NCc1nc2cccnc2s1)c1ccnc2ccccc12", "O=C(c1cnccn1)N1CCC[C@H]1Cc1nc2cccnc2s1", "Fc1ccccc1N1CCC([NH2+]Cc2nc3ccccc3s2)CC1", "O=C(NCCCCc1nc2ccccc2s1)c1ccc(Cl)cc1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)s1", "Cc1nnc(C(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)s1", "Cc1nnc(CNC=O)s1", "CC(=O)NCc1nnc(C)s1", "Fc1ccc(CN2CC[NH+](Cc3ccccc3)CC2)cc1Cl", "C[C@@H]1C[C@@H]1C(=O)N1CCC[C@H](c2nnc(-c3ccccc3)s2)C1", "O=C(Nc1nc2ccc(-c3ccccc3)nc2s1)c1cnns1", 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"cumulative_ddpp_steps": 6850, "wall_sec": 6040.801, "elapsed_sec": 38.4}
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"O=C(c1nccnc1Cl)N1CCCC[C@@H]1Cc1ccc(Cl)cc1", "Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1"], "t_gen": 34.555, "t_surrogate": 0.0, "t_oracle": 34.555, "t_ddpp": 4.102, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3475, "cumulative_ddpp_steps": 6950, "wall_sec": 6118.34, "elapsed_sec": 38.656}
{"epoch": 139, "f_star": 0.5681319832801819, "n_oracle_calls": 17360, "epoch_fa_scores": [-1.0573971271514893, -1.1183276176452637, -0.6043822169303894, -0.9694844484329224, -1.422165870666504, -1.195932388305664, -0.9016861319541931, -0.8254497647285461, -0.8975774049758911, -0.6212894916534424, -0.903773844242096, -0.6202892065048218, -0.9252825379371643, -0.6565321087837219, -0.8960796594619751, -1.1064884662628174, -1.0910688638687134, -1.5029921531677246, -1.0265694856643677, -1.2169138193130493, -1.2744015455245972, -0.8257917165756226, -0.6781877875328064, -1.3724445104599, -0.4894064962863922, -1.5059382915496826, -0.6967805624008179, -1.046484351158142, -1.0265275239944458, -0.5664641261100769, -0.8485625386238098, -0.5887108445167542, -1.1954835653305054, -0.8059934973716736, -0.7040190100669861, -1.1091173887252808, -1.151065468788147, -0.7967244982719421, -1.7018473148345947, -0.518126368522644, -0.7644712328910828, -1.268986463546753, -0.904321014881134, 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{"epoch": 140, "f_star": 0.5681319832801819, "n_oracle_calls": 17484, "epoch_fa_scores": [-0.8910245299339294, -0.715327799320221, -0.7533285617828369, -0.5551127195358276, -0.5949673056602478, -0.7750677466392517, -0.7964459657669067, -0.9333242177963257, -0.9941251277923584, -0.8145304322242737, -0.78668612241745, -1.1029425859451294, -1.7960362434387207, -0.4488086998462677, -0.8077318668365479, -0.5866458415985107, -1.1079703569412231, -0.7621819376945496, -0.7175546884536743, -0.7720592021942139, -0.9986743927001953, -0.5216500163078308, -0.46247243881225586, -0.7409946918487549, -0.6872912645339966, -1.0705796480178833, -0.8390787243843079, -0.7654467821121216, -0.7882097363471985, -0.9430559873580933, -0.732123613357544, -0.9106084704399109, -0.402052640914917, -1.0451793670654297, -1.3458331823349, -0.970095694065094, -0.7164198756217957, -1.0861345529556274, -0.8404296636581421, -0.7357244491577148, -1.2650667428970337, -0.7253873348236084, -1.2388423681259155, 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{"epoch": 141, "f_star": 0.5681319832801819, "n_oracle_calls": 17608, "epoch_fa_scores": [-1.3037523031234741, -0.7425515055656433, -0.8382716178894043, -0.640246570110321, -0.6307641863822937, -0.5723433494567871, -0.7757115960121155, -1.2421735525131226, -0.8319950699806213, -1.2833456993103027, -0.803189218044281, -0.6250896453857422, -0.6216011643409729, -0.4780057966709137, -0.8483812212944031, -1.1759847402572632, -1.8661104440689087, -0.5429526567459106, -0.9694386124610901, -0.8363897204399109, -1.6980761289596558, -0.8699758052825928, -0.8242753148078918, -0.8864765763282776, -0.6166494488716125, -0.8676941990852356, -0.9304695725440979, -0.5353947877883911, -0.7533286213874817, -5.0, -0.9642086029052734, -0.706409215927124, -0.8584243655204773, -0.8224822878837585, -0.9164338707923889, -1.0254096984863281, -0.5934036374092102, -1.9111450910568237, -0.6213201284408569, -1.0990030765533447, -0.5288286805152893, -1.2067670822143555, -1.5381064414978027, -1.0309330224990845, 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"cumulative_diffusion_passes": 3550, "cumulative_ddpp_steps": 7100, "wall_sec": 6233.824, "elapsed_sec": 38.464}
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{"epoch": 143, "f_star": 0.5681319832801819, "n_oracle_calls": 17856, "epoch_fa_scores": [-1.1479355096817017, -0.7834855318069458, -1.238784670829773, -0.9855997562408447, -0.8409909009933472, -0.7094581127166748, -1.0768325328826904, -0.8705851435661316, -2.1192307472229004, -0.6289266347885132, -0.7259740233421326, -0.8651560544967651, -0.547598659992218, -0.7908656597137451, -0.8321035504341125, -0.40252286195755005, -0.9107779264450073, -1.2759572267532349, -0.9870736002922058, -0.7142620086669922, -0.8912628293037415, -0.7895687222480774, -0.8306951522827148, -0.6190184354782104, -0.9179327487945557, -1.2479774951934814, -0.7599069476127625, -0.6040594577789307, -1.2024602890014648, -1.1683284044265747, -0.45319318771362305, -1.0882734060287476, -1.159313678741455, -0.7081400156021118, -1.295322299003601, -0.46707767248153687, -0.8665795922279358, -0.910409688949585, -1.045210361480713, -0.8924034237861633, -0.7548633813858032, -0.5991372466087341, -0.6976057887077332, 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"t_oracle": 34.193, "t_ddpp": 4.049, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 3600, "cumulative_ddpp_steps": 7200, "wall_sec": 6312.127, "elapsed_sec": 38.242}
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{"epoch": 145, "f_star": 0.5681319832801819, "n_oracle_calls": 18104, "epoch_fa_scores": [-1.2569092512130737, -1.6643977165222168, -0.38076046109199524, -0.5350733399391174, -0.8334964513778687, -0.6728851795196533, -1.2273582220077515, -1.1435950994491577, -0.8613525629043579, -1.0917872190475464, -0.7016459107398987, -0.764714241027832, -1.106014609336853, -0.8696056604385376, -0.8986903429031372, -0.9852628707885742, -0.7501194477081299, -1.5970888137817383, -1.2176433801651, -0.9777894616127014, -1.1480107307434082, -1.2045691013336182, -1.0748893022537231, -0.5026434063911438, -1.3692386150360107, -0.8119065761566162, -1.143965244293213, -0.6759243011474609, -1.052651047706604, -1.2662098407745361, -0.6603476405143738, -1.1791654825210571, -0.6645910143852234, -1.0530939102172852, -1.1670231819152832, -0.49936527013778687, -0.278644859790802, -1.2334200143814087, -1.693872094154358, -0.8758578300476074, -0.776113748550415, -0.9138864874839783, -1.0016283988952637, 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{"epoch": 150, "f_star": 0.5681319832801819, "n_oracle_calls": 18724, "epoch_fa_scores": [-1.0102713108062744, -2.3322486877441406, -0.7490625977516174, -0.6966632604598999, -0.9360222220420837, -0.6369551420211792, -0.8045267462730408, -0.7020478248596191, -0.746747612953186, -0.9412842392921448, -0.6685261130332947, -0.6670099496841431, -0.6957850456237793, -1.8277379274368286, -1.1576447486877441, -1.1317994594573975, -0.9639634490013123, -0.5627927184104919, -0.5000690221786499, -0.6451022028923035, -0.8318367004394531, -0.7029629945755005, -0.48402997851371765, -0.7964704632759094, -0.8329391479492188, -0.33307740092277527, -1.1613491773605347, -1.393778681755066, -2.054832696914673, -1.4952093362808228, -1.1864008903503418, -0.7024072408676147, -1.05617094039917, -0.7640882730484009, -0.8519055843353271, -0.7109030485153198, -0.6867136359214783, -0.6507655382156372, -0.7747882604598999, -0.12294582277536392, -0.7609461545944214, -1.0579605102539062, -1.5376354455947876, 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{"epoch": 151, "f_star": 0.5681319832801819, "n_oracle_calls": 18848, "epoch_fa_scores": [-0.7102997899055481, -0.5854149460792542, -0.7621910572052002, -1.0307724475860596, -0.6351574063301086, -0.659787654876709, -1.0376536846160889, -0.8836237192153931, -0.6539492607116699, -0.49636995792388916, -0.837289035320282, -0.9860259890556335, -0.6197495460510254, -0.8008571267127991, -0.5171746611595154, -1.1331729888916016, -0.2547871172428131, -0.8458704352378845, -0.26776421070098877, -0.30195537209510803, -0.2597748935222626, -0.5107525587081909, -0.6788768172264099, -0.4917898178100586, -0.31694111227989197, -1.735480546951294, -1.1167795658111572, -1.1525437831878662, -1.5998060703277588, -1.876155972480774, -1.2021427154541016, -0.6895329356193542, -0.83745276927948, -0.7454635500907898, -0.3966900408267975, -0.8451927900314331, -0.6173591613769531, -1.1738719940185547, -0.43885338306427, -0.7755482196807861, -0.6304372549057007, -0.5719661116600037, -0.7154679894447327, 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"wall_sec": 6726.97, "elapsed_sec": 39.951}
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{"epoch": 155, "f_star": 0.5681319832801819, "n_oracle_calls": 19344, "epoch_fa_scores": [-0.5661542415618896, -0.6213905215263367, -0.6301497220993042, -1.068814992904663, -0.6929505467414856, -1.903584599494934, -0.6614096760749817, -0.586131751537323, -1.2319018840789795, -0.8677514791488647, -1.894108533859253, -1.0430291891098022, -0.5264031291007996, -0.723546028137207, -0.7954505681991577, -1.0405867099761963, -0.9275354743003845, -0.8748639225959778, -0.7952904105186462, -1.1199159622192383, -0.9503122568130493, -0.6212828159332275, -1.7988994121551514, -0.7977261543273926, -1.9147076606750488, -0.8855430483818054, -0.8758415579795837, -0.14676570892333984, -1.0499428510665894, -0.7367449402809143, -0.6620386242866516, -1.013249397277832, -0.8012700080871582, -0.5942975282669067, -1.6925349235534668, -0.9129768013954163, -0.7435207366943359, -0.8075321316719055, -1.1631346940994263, -1.6750450134277344, -0.10714925825595856, -0.7430410981178284, -1.2744187116622925, 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{"epoch": 159, "f_star": 0.6292111277580261, "n_oracle_calls": 19840, "epoch_fa_scores": [-0.6993992924690247, -0.8708919286727905, -0.8187425136566162, -1.3941588401794434, -0.7978686094284058, -1.206634759902954, -0.6043891906738281, -1.0560775995254517, -0.7042160630226135, -0.8126614689826965, -1.1223303079605103, -1.2232452630996704, -1.0435479879379272, -0.9739985466003418, -1.1182940006256104, -0.5592375993728638, -0.7566628456115723, -0.6908236145973206, -0.7353972792625427, -1.3648688793182373, -1.0842206478118896, -0.7941572666168213, -1.2561625242233276, -1.1764096021652222, -0.805715799331665, -0.7197244763374329, -1.0087370872497559, -0.8260074853897095, -0.597039520740509, -1.9245874881744385, -0.3248555660247803, -0.45170196890830994, -0.6713182926177979, -0.748691737651825, -0.7039084434509277, -0.6139501333236694, -0.7964767813682556, -0.6284182071685791, -0.6893935203552246, -0.6279613971710205, -0.962188720703125, -0.6326097249984741, -0.8245089650154114, 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"n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4000, "cumulative_ddpp_steps": 8000, "wall_sec": 6959.137, "elapsed_sec": 38.871}
{"epoch": 160, "f_star": 0.6292111277580261, "n_oracle_calls": 19964, "epoch_fa_scores": [-1.5221619606018066, -0.8943530321121216, -0.9549490809440613, -0.7963778972625732, -1.2538920640945435, -0.9017927050590515, -2.255932569503784, -0.8831013441085815, -0.8649749159812927, -0.8601794838905334, -0.8972756862640381, -0.7336952090263367, -0.9890503883361816, -0.9044380187988281, -0.8271552920341492, -0.5726317763328552, -0.7895682454109192, -0.8399612903594971, -0.8220779299736023, -0.8889673948287964, -0.8825584053993225, -0.7523599863052368, -0.7944126129150391, -0.7151263952255249, -0.3257606327533722, -0.4612036347389221, -0.6232790350914001, -0.9092053771018982, -0.9106903672218323, -0.9870583415031433, -0.7470966577529907, -1.2020044326782227, -0.7740866541862488, -0.3499927818775177, -0.8669009208679199, -1.167683720588684, -0.9379103779792786, -1.0170235633850098, -0.5869967937469482, -0.6380391716957092, -0.7471378445625305, -0.7649547457695007, -0.5271942019462585, 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{"epoch": 165, "f_star": 0.6292111277580261, "n_oracle_calls": 20584, "epoch_fa_scores": [-1.1619696617126465, -0.775892436504364, -0.7621764540672302, -0.541830837726593, -0.37890294194221497, -1.4556885957717896, -0.5507135391235352, -1.4259015321731567, -0.36113449931144714, -1.016880750656128, -0.39430510997772217, -1.0120097398757935, -0.37380507588386536, -0.8489238023757935, -0.7800105214118958, -0.8830438256263733, -0.7427676320075989, -0.9242362380027771, -0.7195010781288147, -0.7972701191902161, -0.7966572642326355, -0.9165366291999817, -0.5253205299377441, -1.0394190549850464, -0.8864887952804565, -1.474745750427246, -0.8993937373161316, -0.5683950185775757, -0.6183975338935852, -0.4641790986061096, -0.928114652633667, -0.6623113751411438, -1.0715157985687256, -1.7753163576126099, -0.8523687720298767, -0.9855456948280334, -0.8313673734664917, -0.8116146922111511, -1.0847485065460205, -0.775543749332428, -0.7727347016334534, -0.7487560510635376, -0.6902028918266296, 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"Cc1cc(F)ccc1Cc1nc(Cc2ccc(Cl)cc2)no1"], "t_gen": 34.898, "t_surrogate": 0.0, "t_oracle": 34.898, "t_ddpp": 4.053, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4150, "cumulative_ddpp_steps": 8300, "wall_sec": 7199.508, "elapsed_sec": 38.951}
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"Cc1nsc(CNCc2ccc(C(=O)O)cc2)n1", "Cc1nc(C)c(C(=O)NC2CCN(c3ccc(F)cc3)CC2)s1", "Cc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)nn1", "Cc1ccc(C(=O)N2CCCC[C@@H]2Cc2ccc(Cl)cn2)nn1", "N#CSc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1", "Cc1nc(C)c(C(=O)N2CC[NH+](Cc3ccc(Cl)cc3)CC2)s1", "Cc1ccc(CC(=O)NCc2ccc(Cl)c(Cl)c2)c(C)c1", "c1ccc(CN2CCN(c3ncccn3)CC2)cc1", "Clc1cccc(-c2cnc(CN3CCN(c4nncs4)CC3)s2)c1", "Cc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1Cl", "Fc1cc(-c2nnc(SCc3ccc(Cl)cc3)o2)ccc1Cl", "Cc1nc(NC(=O)c2ncccc2F)n(-c2ccc(Cl)cc2)n1", "Nc1cc(F)ccc1C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1", "O=C(NC1[CH]CN(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1", "N#CCc1nc(C(=O)NCc2ccc(Cl)cc2)ns1", "O=C(Nc1ccc(Cl)nn1)N1CCN(c2ccc(F)cc2)CC1", "O=C(c1ccc(O)nn1)N1CCN(Cc2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cc1ccc(C(=O)NC2CCC(c3ccc(Cl)cc3)CC2)nn1", "CC(C)(C)C(=O)N1CCC(OCc2ccc(F)cc2)CC1", "CC(C)c1nnc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)s1", "Cc1cncc(C(=O)N2CCCC[C@H]2Cc2ccc(Cl)cc2)n1", "C[C@H]1CCCC[C@H]1CNC(=O)[C@H]1C[C@H]1c1ccccn1", "Fc1ccc(CSc2nnc(-c3ccc(Cl)c(Cl)c3)o2)cc1", "C[C@@H](C(=O)NCc1ccc(F)c(F)c1)c1ccc(Cl)cc1", "Cc1nn(C)c(C)c1CNC(=O)[C@@H](C)c1ccc(F)cc1", "Fc1ccc(CSc2nnc(-c3ccc(Cl)c(Cl)c3)s2)cc1", "Cc1c(C(=O)Nc2ccc(F)cc2)nnn1-c1ccc(Cl)cc1", "Nc1ccc(C(=O)NC2CCN(c3ccc(Cl)cc3)CC2)nn1", "Cc1ccc(C(=O)N2CCCC[C@@H]2Cc2ccc(Cl)cc2)nn1", "Clc1ccccc1", "Cc1cc(CCCC(=O)NCc2ccc(Cl)cc2)nn1C", "Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1", "O=C(NC1CCN(c2ccc(Cl)cc2)CC1)c1ccc(O)cc1", "Cc1nnc(-c2ccc(CN3CCC(c4nn[n-]n4)CC3)cc2)s1", "Cc1ccc([C@H]2CCCCN2C(N)=O)cc1", "Cc1ccc(C(=O)N[C@@H]2CCCC[C@H]2c2ccc(Cl)cc2)nn1", "O=C(Cc1ccc(Cl)cc1)NCc1ccc2c(c1)CCO2", "Cc1nn(C)nc1C(=O)N1CC[NH+](Cc2ccc(Cl)cc2)CC1", "Cc1ccc(C(=O)N2CCN(C(=O)CC3CCC3)CC2)nc1", "Cc1nc(C)c(C(=O)N2CCN(Cc3cccc(Cl)c3)CC2)s1", "Nc1ccc(C(=O)Nc2cnc(-c3ccc(Cl)cc3)nn2)cn1", "Cc1ccc(C(=O)Nc2cnc(-c3ccc(Cl)cc3)nc2)cn1", "NC(=O)c1nnc(CSCc2ccc(Cl)cc2)s1", "CC(C)c1nnc(N2CC[C@@H](F)C2)n1Cc1ccc(Cl)cc1", "CC(C)N1CCN(Cc2ccc(F)c(F)c2)CC1", "O=C1CCCN1c1cc(CNc2ncc(Cl)cc2Cl)ccc1F", "CC[C@@H]1CCCCN1C(=O)N(C)Cc1ccc(F)cc1", "Cc1nncc(C(=O)N2CCCC[C@@H]2Cc2ccc(Cl)cc2)n1", "Cc1c(CNC(=O)c2ccc(Cl)cc2)cnc2ccc(F)cc12", "Clc1ccc(-c2nnc(SCc3ccc(Cl)c(Cl)c3)o2)cc1"], "t_gen": 35.698, "t_surrogate": 0.0, "t_oracle": 35.698, "t_ddpp": 4.052, "t_ensemble": 0.0, "n_attempted": 25, "n_valid": 124, "cumulative_diffusion_passes": 4175, "cumulative_ddpp_steps": 8350, "wall_sec": 7239.259, "elapsed_sec": 39.75}