{ "model_name": "AttrMaskMolecularEncoder", "framework": "torch_molecule", "date_created": "2025-10-21T06:46:03.552993", "tasks": { "default": { "versions": [], "current_version": "0.0.2", "date_added": "2025-10-21T06:46:03.553325", "last_updated": "2025-10-21T06:50:45.822607", "num_parameters": 3594425, "config": { "mask_num": 0, "mask_rate": 0.15, "encoder_type": "gin-virtual", "readout": "sum", "num_layer": 5, "hidden_size": 300, "drop_ratio": 0.5, "norm_layer": "batch_norm", "batch_size": 128, "epochs": 500, "learning_rate": 0.001, "weight_decay": 0.0, "grad_clip_value": null, "use_lr_scheduler": false, "scheduler_factor": 0.5, "scheduler_patience": 5, "fitting_epoch": 499, "fitting_loss": [ 4.710339546203613, 4.271982669830322, 4.286867618560791, 3.6027235984802246, 3.4320945739746094, 2.931605815887451, 2.3814737796783447, 2.21811842918396, 2.435567617416382, 1.8423734903335571, 1.6600059270858765, 1.5075268745422363, 1.1800858974456787, 0.9220792055130005, 1.0016486644744873, 1.1061551570892334, 1.2622520923614502, 0.6808433532714844, 0.6910094022750854, 0.7358469367027283, 0.8478301763534546, 0.7609069347381592, 0.6322150230407715, 0.9130572080612183, 0.3409237861633301, 0.8039419054985046, 0.6424566507339478, 0.1519780457019806, 1.3436511754989624, 1.1140552759170532, 0.5194800496101379, 0.13269831240177155, 0.7515866756439209, 0.45823508501052856, 0.7092539072036743, 0.8233976364135742, 0.8734697103500366, 0.6303848028182983, 0.5672209858894348, 0.4616493582725525, 0.4101044535636902, 0.4268531799316406, 0.2634449005126953, 0.33311665058135986, 0.30663278698921204, 0.44557657837867737, 0.3639224171638489, 0.6136502027511597, 0.69575035572052, 0.6684659719467163, 0.875771701335907, 1.025231122970581, 0.6977011561393738, 0.23149855434894562, 0.572948694229126, 0.5890568494796753, 0.17919084429740906, 0.538620114326477, 0.36449065804481506, 0.3628999590873718, 0.45629948377609253, 0.41488543152809143, 0.7534392476081848, 0.6988551020622253, 0.4404386579990387, 0.5508314371109009, 0.31046366691589355, 0.3983457386493683, 0.5809453725814819, 0.5919092297554016, 0.38143783807754517, 0.46135514974594116, 0.42773181200027466, 0.10791869461536407, 0.4222800135612488, 0.7310088872909546, 0.47671428322792053, 0.8956006169319153, 0.5466217994689941, 0.29559820890426636, 0.42426905035972595, 0.25465157628059387, 0.5462659001350403, 0.37229764461517334, 0.5837843418121338, 1.1706839799880981, 0.3661118745803833, 0.5772697329521179, 0.3593779504299164, 0.8027765154838562, 0.47337061166763306, 0.14931222796440125, 0.6737984418869019, 0.2988530695438385, 0.17095474898815155, 0.5637456178665161, 0.899748682975769, 0.23741786181926727, 0.348682165145874, 0.38416582345962524, 0.42455530166625977, 0.6834443211555481, 0.5492688417434692, 0.17147323489189148, 0.7747000455856323, 0.26970282196998596, 0.35742074251174927, 0.5098077654838562, 0.37696224451065063, 0.46136006712913513, 0.41167885065078735, 0.3442081809043884, 0.33204135298728943, 0.27290546894073486, 0.7506895065307617, 0.39135822653770447, 0.6931994557380676, 0.7633212208747864, 0.6901797652244568, 0.1531047374010086, 0.24300388991832733, 0.2402326613664627, 0.7950886487960815, 0.34732216596603394, 0.46737605333328247, 0.5363194942474365, 0.3019271194934845, 0.2760617733001709, 0.14696195721626282, 0.7668228149414062, 0.4269712567329407, 0.5611715316772461, 0.3176039159297943, 0.5621973872184753, 0.4430285394191742, 0.7106855511665344, 0.3400714695453644, 0.33042746782302856, 0.41147613525390625, 0.36889517307281494, 0.7529438734054565, 0.812899112701416, 0.40922442078590393, 0.43852272629737854, 0.3028729259967804, 0.6002668142318726, 0.49970775842666626, 0.4154624044895172, 0.20424263179302216, 0.4715515673160553, 0.2834562361240387, 0.2553190588951111, 0.46249279379844666, 0.6235157251358032, 0.24604181945323944, 0.26217395067214966, 0.7574666738510132, 0.3206517696380615, 0.6275697946548462, 0.3099900782108307, 0.28307846188545227, 0.6024597883224487, 0.3062289357185364, 0.22013382613658905, 0.3280467391014099, 0.4779774248600006, 0.5351890325546265, 0.464817613363266, 0.6233360171318054, 0.5968013405799866, 0.6817151308059692, 0.6641232371330261, 0.5606030225753784, 0.4464641511440277, 0.6028156876564026, 0.6997308731079102, 0.4528898298740387, 0.38954678177833557, 0.6032425761222839, 0.5495871305465698, 0.5270837545394897, 0.561297595500946, 0.5733624696731567, 0.3644166886806488, 0.7791205644607544, 0.33080965280532837, 0.46122846007347107, 0.42061084508895874, 0.31643420457839966, 0.4581034183502197, 0.7141510248184204, 0.8536408543586731, 0.5850251913070679, 0.38961556553840637, 0.7100998759269714, 0.3983108401298523, 0.25742486119270325, 0.35957732796669006, 0.24621963500976562, 0.747963547706604, 0.2400968074798584, 0.36422181129455566, 0.5075650811195374, 0.791671872138977, 0.7347938418388367, 0.584202766418457, 0.4853348731994629, 0.3764569163322449, 0.5215966701507568, 0.7566210627555847, 0.8816525340080261, 0.4429504871368408, 0.23739400506019592, 0.6203079223632812, 0.7531401515007019, 0.2566812038421631, 0.4919970631599426, 0.5432092547416687, 0.6336292028427124, 0.3178101181983948, 0.5330204963684082, 0.3192794620990753, 0.3415483832359314, 0.535564661026001, 0.2927282154560089, 0.3042317032814026, 0.20903615653514862, 0.20883020758628845, 0.6415480375289917, 0.8824377059936523, 0.34678322076797485, 0.09371750801801682, 0.367673397064209, 0.700989842414856, 0.1489401012659073, 0.3667890727519989, 0.8041447401046753, 0.47003069519996643, 0.46137675642967224, 0.44728201627731323, 0.2391842156648636, 0.8474957346916199, 0.2599206864833832, 0.31956514716148376, 0.6377649307250977, 0.25781717896461487, 0.43449363112449646, 0.44133466482162476, 0.6726353764533997, 0.2701316475868225, 0.45183125138282776, 0.21511593461036682, 0.13743044435977936, 0.2492627650499344, 0.26673245429992676, 0.10169539600610733, 0.7650774121284485, 0.2135714590549469, 0.6966657638549805, 0.2689391076564789, 0.30395692586898804, 1.051690697669983, 0.3489623963832855, 0.3080461621284485, 0.22640660405158997, 0.22207815945148468, 0.4809403419494629, 0.4368806779384613, 0.16904234886169434, 0.32685431838035583, 0.33478203415870667, 0.1537841558456421, 0.813133716583252, 0.7352765202522278, 0.26042085886001587, 0.35025033354759216, 0.40251198410987854, 0.3539040684700012, 0.22203215956687927, 0.13687142729759216, 0.3068065047264099, 0.5122112035751343, 0.27243125438690186, 0.582289457321167, 0.32419532537460327, 0.2799547612667084, 0.3603266179561615, 0.10802124440670013, 0.2704254686832428, 0.36256879568099976, 0.22895638644695282, 0.10953924804925919, 0.3046121597290039, 0.3288368284702301, 0.4970158040523529, 0.5838861465454102, 0.4985983967781067, 0.24188284575939178, 0.5352810621261597, 0.49603113532066345, 0.2153966873884201, 1.070976972579956, 0.33845633268356323, 0.7068130970001221, 0.37381425499916077, 0.3060656487941742, 0.7401000261306763, 0.9906293749809265, 0.5603310465812683, 0.39712148904800415, 0.41252031922340393, 0.15118272602558136, 0.48978668451309204, 0.5368017554283142, 0.3061566948890686, 0.2437344342470169, 0.6656280755996704, 0.5144224166870117, 0.4352956712245941, 0.19121091067790985, 0.42763179540634155, 0.3475232720375061, 0.7709283232688904, 0.801832377910614, 0.656150221824646, 0.558471143245697, 0.6363651752471924, 0.25669166445732117, 0.537225067615509, 0.22018584609031677, 0.32975295186042786, 0.3128497004508972, 0.8029149174690247, 0.23043978214263916, 0.3926098942756653, 0.10667648166418076, 0.8135698437690735, 0.1297875940799713, 0.4686417579650879, 0.095997653901577, 0.6153056621551514, 0.9542583227157593, 0.6205663084983826, 0.7515395879745483, 0.1346549689769745, 0.7590195536613464, 0.6774212718009949, 0.399742066860199, 0.33531975746154785, 0.7158299684524536, 0.3819581866264343, 0.29288434982299805, 0.21350061893463135, 0.24592776596546173, 0.22585149109363556, 0.4607164263725281, 0.39046424627304077, 0.32520973682403564, 0.32791459560394287, 0.33419087529182434, 0.31950289011001587, 0.6480876803398132, 0.35950931906700134, 0.24717149138450623, 0.684025228023529, 0.35780471563339233, 0.4952913224697113, 0.08630752563476562, 0.2210434228181839, 0.1620367467403412, 0.43276363611221313, 0.44472017884254456, 0.5659570097923279, 0.8520027995109558, 0.12469971179962158, 0.31096309423446655, 0.2800067365169525, 0.6129254102706909, 0.2736625671386719, 0.5238312482833862, 0.3021578788757324, 0.48881787061691284, 0.830306351184845, 0.9738699197769165, 0.6924865245819092, 0.3729681968688965, 0.38059598207473755, 0.43716686964035034, 0.192238450050354, 0.36013707518577576, 0.2967851161956787, 0.3181343078613281, 0.6382242441177368, 0.3669600188732147, 0.31068480014801025, 0.36946535110473633, 0.4387372136116028, 0.678130030632019, 0.37545719742774963, 0.27619248628616333, 0.33332282304763794, 0.481471449136734, 0.4699293076992035, 0.7108308672904968, 0.3634239733219147, 0.11178412288427353, 0.3287896513938904, 0.2798944115638733, 0.28365224599838257, 0.8032863736152649, 0.39381739497184753, 0.35348764061927795, 0.11461766809225082, 0.45003455877304077, 0.12330975383520126, 0.5208145976066589, 0.43822240829467773, 0.43386727571487427, 0.15986604988574982, 0.4644010663032532, 0.53172767162323, 0.1431211233139038, 0.315878689289093, 0.19977977871894836, 0.1288759410381317, 0.9938853979110718, 0.5757299661636353, 0.11901042610406876, 0.07110588252544403, 0.3349546194076538, 0.35187655687332153, 0.5041557550430298, 0.28230106830596924, 0.33503395318984985, 0.3010111451148987, 0.3683636784553528, 0.3051851689815521, 0.1647685319185257, 0.6236969828605652, 0.2552805244922638, 0.14388993382453918, 0.32908743619918823, 0.18820978701114655, 0.24411693215370178, 0.14069616794586182, 0.3208141028881073, 0.4033315181732178, 0.2647988200187683, 0.6273356676101685, 0.22797203063964844, 0.28761398792266846, 0.47034987807273865, 0.5685051679611206, 0.27155500650405884, 0.1408381462097168, 0.46633902192115784, 0.24903908371925354, 0.4049495756626129, 0.327965646982193, 0.292759507894516, 0.18259230256080627, 0.20160064101219177, 0.572525143623352, 0.652870774269104, 0.16264261305332184, 0.6558027267456055, 0.2501923143863678, 0.1676732748746872, 0.38916534185409546, 0.33762219548225403, 0.44654855132102966, 1.1858712434768677, 0.2610355019569397, 0.20760488510131836, 0.18292094767093658, 0.22809362411499023, 0.47814908623695374, 0.28629788756370544, 0.15263581275939941, 0.13539622724056244, 0.16172942519187927, 0.2342890053987503, 0.26367443799972534, 0.787124752998352, 0.37767499685287476, 0.6068447232246399, 0.11425304412841797, 0.13334256410598755, 0.6284039616584778, 0.7058660984039307, 0.4443317949771881, 0.6169012784957886, 0.30881062150001526, 0.403494656085968, 0.13034245371818542, 0.4101897180080414, 0.14817851781845093, 0.13286569714546204, 0.20808549225330353, 0.1480688750743866 ], "device": { "_type": "unknown", "repr": "cuda:0" }, "verbose": "none", "model_name": "AttrMaskMolecularEncoder" }, "metrics": {} } }, "last_updated": "2025-10-21T06:50:45.822618" }