| { | |
| "architectures": [ | |
| "BertForRegression" | |
| ], | |
| "attention_probs_dropout_prob": 0.1, | |
| "classifier_dropout": null, | |
| "hidden_act": "gelu", | |
| "hidden_dropout_prob": 0.1, | |
| "hidden_size": 768, | |
| "id2label": { | |
| "0": "MaxAbsEStateIndex", | |
| "1": "MaxEStateIndex", | |
| "2": "MinAbsEStateIndex", | |
| "3": "MinEStateIndex", | |
| "4": "qed", | |
| "5": "SPS", | |
| "6": "MolWt", | |
| "7": "HeavyAtomMolWt", | |
| "8": "ExactMolWt", | |
| "9": "NumValenceElectrons", | |
| "10": "NumRadicalElectrons", | |
| "11": "MaxPartialCharge", | |
| "12": "MinPartialCharge", | |
| "13": "MaxAbsPartialCharge", | |
| "14": "MinAbsPartialCharge", | |
| "15": "FpDensityMorgan1", | |
| "16": "FpDensityMorgan2", | |
| "17": "FpDensityMorgan3", | |
| "18": "BCUT2D_MWHI", | |
| "19": "BCUT2D_MWLOW", | |
| "20": "BCUT2D_CHGHI", | |
| "21": "BCUT2D_CHGLO", | |
| "22": "BCUT2D_LOGPHI", | |
| "23": "BCUT2D_LOGPLOW", | |
| "24": "BCUT2D_MRHI", | |
| "25": "BCUT2D_MRLOW", | |
| "26": "AvgIpc", | |
| "27": "BalabanJ", | |
| "28": "BertzCT", | |
| "29": "Chi0", | |
| "30": "Chi0n", | |
| "31": "Chi0v", | |
| "32": "Chi1", | |
| "33": "Chi1n", | |
| "34": "Chi1v", | |
| "35": "Chi2n", | |
| "36": "Chi2v", | |
| "37": "Chi3n", | |
| "38": "Chi3v", | |
| "39": "Chi4n", | |
| "40": "Chi4v", | |
| "41": "HallKierAlpha", | |
| "42": "Kappa1", | |
| "43": "Kappa2", | |
| "44": "Kappa3", | |
| "45": "LabuteASA", | |
| "46": "PEOE_VSA1", | |
| "47": "PEOE_VSA10", | |
| "48": "PEOE_VSA11", | |
| "49": "PEOE_VSA12", | |
| "50": "PEOE_VSA13", | |
| "51": "PEOE_VSA14", | |
| "52": "PEOE_VSA2", | |
| "53": "PEOE_VSA3", | |
| "54": "PEOE_VSA4", | |
| "55": "PEOE_VSA5", | |
| "56": "PEOE_VSA6", | |
| "57": "PEOE_VSA7", | |
| "58": "PEOE_VSA8", | |
| "59": "PEOE_VSA9", | |
| "60": "SMR_VSA1", | |
| "61": "SMR_VSA10", | |
| "62": "SMR_VSA2", | |
| "63": "SMR_VSA3", | |
| "64": "SMR_VSA4", | |
| "65": "SMR_VSA5", | |
| "66": "SMR_VSA6", | |
| "67": "SMR_VSA7", | |
| "68": "SMR_VSA8", | |
| "69": "SMR_VSA9", | |
| "70": "SlogP_VSA1", | |
| "71": "SlogP_VSA10", | |
| "72": "SlogP_VSA11", | |
| "73": "SlogP_VSA12", | |
| "74": "SlogP_VSA2", | |
| "75": "SlogP_VSA3", | |
| "76": "SlogP_VSA4", | |
| "77": "SlogP_VSA5", | |
| "78": "SlogP_VSA6", | |
| "79": "SlogP_VSA7", | |
| "80": "SlogP_VSA8", | |
| "81": "SlogP_VSA9", | |
| "82": "TPSA", | |
| "83": "EState_VSA1", | |
| "84": "EState_VSA10", | |
| "85": "EState_VSA11", | |
| "86": "EState_VSA2", | |
| "87": "EState_VSA3", | |
| "88": "EState_VSA4", | |
| "89": "EState_VSA5", | |
| "90": "EState_VSA6", | |
| "91": "EState_VSA7", | |
| "92": "EState_VSA8", | |
| "93": "EState_VSA9", | |
| "94": "VSA_EState1", | |
| "95": "VSA_EState10", | |
| "96": "VSA_EState2", | |
| "97": "VSA_EState3", | |
| "98": "VSA_EState4", | |
| "99": "VSA_EState5", | |
| "100": "VSA_EState6", | |
| "101": "VSA_EState7", | |
| "102": "VSA_EState8", | |
| "103": "VSA_EState9", | |
| "104": "FractionCSP3", | |
| "105": "HeavyAtomCount", | |
| "106": "NHOHCount", | |
| "107": "NOCount", | |
| "108": "NumAliphaticCarbocycles", | |
| "109": "NumAliphaticHeterocycles", | |
| "110": "NumAliphaticRings", | |
| "111": "NumAromaticCarbocycles", | |
| "112": "NumAromaticHeterocycles", | |
| "113": "NumAromaticRings", | |
| "114": "NumHAcceptors", | |
| "115": "NumHDonors", | |
| "116": "NumHeteroatoms", | |
| "117": "NumRotatableBonds", | |
| "118": "NumSaturatedCarbocycles", | |
| "119": "NumSaturatedHeterocycles", | |
| "120": "NumSaturatedRings", | |
| "121": "RingCount", | |
| "122": "MolLogP", | |
| "123": "MolMR", | |
| "124": "fr_Al_COO", | |
| "125": "fr_Al_OH", | |
| "126": "fr_Al_OH_noTert", | |
| "127": "fr_ArN", | |
| "128": "fr_Ar_COO", | |
| "129": "fr_Ar_N", | |
| "130": "fr_Ar_NH", | |
| "131": "fr_Ar_OH", | |
| "132": "fr_COO", | |
| "133": "fr_COO2", | |
| "134": "fr_C_O", | |
| "135": "fr_C_O_noCOO", | |
| "136": "fr_C_S", | |
| "137": "fr_HOCCN", | |
| "138": "fr_Imine", | |
| "139": "fr_NH0", | |
| "140": "fr_NH1", | |
| "141": "fr_NH2", | |
| "142": "fr_N_O", | |
| "143": "fr_Ndealkylation1", | |
| "144": "fr_Ndealkylation2", | |
| "145": "fr_Nhpyrrole", | |
| "146": "fr_SH", | |
| "147": "fr_aldehyde", | |
| "148": "fr_alkyl_carbamate", | |
| "149": "fr_alkyl_halide", | |
| "150": "fr_allylic_oxid", | |
| "151": "fr_amide", | |
| "152": "fr_amidine", | |
| "153": "fr_aniline", | |
| "154": "fr_aryl_methyl", | |
| "155": "fr_azide", | |
| "156": "fr_azo", | |
| "157": "fr_barbitur", | |
| "158": "fr_benzene", | |
| "159": "fr_benzodiazepine", | |
| "160": "fr_bicyclic", | |
| "161": "fr_diazo", | |
| "162": "fr_dihydropyridine", | |
| "163": "fr_epoxide", | |
| "164": "fr_ester", | |
| "165": "fr_ether", | |
| "166": "fr_furan", | |
| "167": "fr_guanido", | |
| "168": "fr_halogen", | |
| "169": "fr_hdrzine", | |
| "170": "fr_hdrzone", | |
| "171": "fr_imidazole", | |
| "172": "fr_imide", | |
| "173": "fr_isocyan", | |
| "174": "fr_isothiocyan", | |
| "175": "fr_ketone", | |
| "176": "fr_ketone_Topliss", | |
| "177": "fr_lactam", | |
| "178": "fr_lactone", | |
| "179": "fr_methoxy", | |
| "180": "fr_morpholine", | |
| "181": "fr_nitrile", | |
| "182": "fr_nitro", | |
| "183": "fr_nitro_arom", | |
| "184": "fr_nitro_arom_nonortho", | |
| "185": "fr_nitroso", | |
| "186": "fr_oxazole", | |
| "187": "fr_oxime", | |
| "188": "fr_para_hydroxylation", | |
| "189": "fr_phenol", | |
| "190": "fr_phenol_noOrthoHbond", | |
| "191": "fr_phos_acid", | |
| "192": "fr_phos_ester", | |
| "193": "fr_piperdine", | |
| "194": "fr_piperzine", | |
| "195": "fr_priamide", | |
| "196": "fr_prisulfonamd", | |
| "197": "fr_pyridine", | |
| "198": "fr_quatN", | |
| "199": "fr_sulfide", | |
| "200": "fr_sulfonamd", | |
| "201": "fr_sulfone", | |
| "202": "fr_term_acetylene", | |
| "203": "fr_tetrazole", | |
| "204": "fr_thiazole", | |
| "205": "fr_thiocyan", | |
| "206": "fr_thiophene", | |
| "207": "fr_unbrch_alkane", | |
| "208": "fr_urea" | |
| }, | |
| "initializer_range": 0.02, | |
| "intermediate_size": 3072, | |
| "layer_norm_eps": 1e-12, | |
| "max_position_embeddings": 128, | |
| "model_type": "bert", | |
| "norm_mean": [ | |
| 11.78879961265325, | |
| 11.788797208559462, | |
| 0.161743306260005, | |
| -1.1315692811063311, | |
| 0.553857507652851, | |
| 16.386423550686004, | |
| 396.67377846899547, | |
| 373.906517186301, | |
| 396.22376326211344, | |
| 146.2243854390529, | |
| 0.00020579622717389938, | |
| 0.27397533012168174, | |
| -0.42619569075751296, | |
| 0.430395067609715, | |
| 0.26979931345055264, | |
| 1.0978297230672145, | |
| 1.811797453672612, | |
| 2.4777456612803634, | |
| 27.297373511547267, | |
| 10.013927309892823, | |
| 2.270588590939106, | |
| -2.221993498354205, | |
| 2.310685266802566, | |
| -2.312494131740072, | |
| 6.704786113625521, | |
| 0.029053546411851434, | |
| 2.9510481899052503, | |
| 1.8092407597256042, | |
| 959.3629399774176, | |
| 19.888259842310287, | |
| 15.738962804358646, | |
| 16.342765087539934, | |
| 13.409361297776742, | |
| 9.178509017278888, | |
| 9.781031913717728, | |
| 6.960772064819403, | |
| 7.650269643836828, | |
| 4.899768109960316, | |
| 5.481163654539192, | |
| 3.4355717527107705, | |
| 3.906185352370315, | |
| -2.714885743615984, | |
| 19.39068024303442, | |
| 8.268273499916912, | |
| 5.250129211450636, | |
| 165.17984316050834, | |
| 13.689998022284593, | |
| 9.316074803723536, | |
| 4.573632631781159, | |
| 4.4158152995195445, | |
| 3.1316978959444772, | |
| 3.1475899005376693, | |
| 7.8365444688313275, | |
| 6.171607431181991, | |
| 2.9705834068162282, | |
| 2.3401706686613735, | |
| 28.302697177791813, | |
| 41.3419996730726, | |
| 23.08491483824693, | |
| 14.872661089974958, | |
| 15.460703687489545, | |
| 23.871966640269605, | |
| 0.3851038562974869, | |
| 10.896161411247874, | |
| 3.782488232116172, | |
| 29.326847745603075, | |
| 16.74055030412742, | |
| 57.260832252759364, | |
| 0.0, | |
| 7.471333178473629, | |
| 8.91175093982249, | |
| 6.041776976115462, | |
| 3.696903561892062, | |
| 6.597380475443101, | |
| 37.483061243548185, | |
| 11.484073075191473, | |
| 6.500935377003061, | |
| 29.436572297903666, | |
| 46.0190707068987, | |
| 1.1107764067672086, | |
| 7.913686247777438, | |
| 0.0, | |
| 80.33889588752622, | |
| 10.907522913974908, | |
| 11.27308924719699, | |
| 0.049622794706427234, | |
| 15.22262179998044, | |
| 19.196714534306004, | |
| 23.495050107709968, | |
| 14.69896886379223, | |
| 17.316323941800068, | |
| 23.357185185607648, | |
| 20.15938033245458, | |
| 9.519507586809771, | |
| 15.016775897112439, | |
| 2.024063184343625, | |
| 20.245986605067703, | |
| 9.531171127967182, | |
| 2.8819911824014013, | |
| 0.11692336047179511, | |
| 11.082355891559102, | |
| 2.512950480176817, | |
| 3.2587894946295695, | |
| 0.2598054173379498, | |
| 0.3286261371553574, | |
| 27.898829160854103, | |
| 1.6650642838291294, | |
| 6.169583160527341, | |
| 0.29147029622089005, | |
| 0.6742096482298382, | |
| 0.9656799444507282, | |
| 1.5070606957483441, | |
| 0.9732731968480187, | |
| 2.480333892596363, | |
| 5.162941912051176, | |
| 1.5237843883924644, | |
| 7.259591518053513, | |
| 5.608242531639206, | |
| 0.20247756664027447, | |
| 0.44167326471364476, | |
| 0.6441508313539193, | |
| 3.4460138370470914, | |
| 3.4843022313496315, | |
| 106.97658736969558, | |
| 0.0672121052168558, | |
| 0.2092122874486295, | |
| 0.18132689866656612, | |
| 0.061390114240470535, | |
| 0.02878790735085272, | |
| 1.349936061782855, | |
| 0.12412104588470384, | |
| 0.12250295341150448, | |
| 0.09600001256770853, | |
| 0.09610369616307858, | |
| 1.0891961693624401, | |
| 0.993552765524262, | |
| 0.017652132111752063, | |
| 0.008457282358707538, | |
| 0.056956855056617524, | |
| 2.06690969473036, | |
| 0.8959825748721235, | |
| 0.15192631552489036, | |
| 0.018136774371928767, | |
| 0.06698274453618872, | |
| 0.12479184732747678, | |
| 0.12412104588470384, | |
| 0.010770526209956138, | |
| 0.004945393306438437, | |
| 0.012108201686586485, | |
| 0.2481823951538916, | |
| 0.14366461813017634, | |
| 0.787110872324649, | |
| 0.034873034724578665, | |
| 0.6166369754552652, | |
| 0.4245049893802863, | |
| 0.0015096959871306664, | |
| 0.0021561474946273046, | |
| 0.0017390566677977603, | |
| 1.5058848295190337, | |
| 0.000993634455629705, | |
| 0.8969604996920911, | |
| 2.9848307758046474e-05, | |
| 0.0014303623270369114, | |
| 0.0037632432228631753, | |
| 0.13374162676419207, | |
| 0.8178428470886904, | |
| 0.0451220010305521, | |
| 0.017309662054317637, | |
| 0.6755166899169275, | |
| 0.013918737196646935, | |
| 0.030101232892206765, | |
| 0.09081740376277193, | |
| 0.02967471628397994, | |
| 3.927408915532431e-05, | |
| 0.0003573942113134512, | |
| 0.11362465281705186, | |
| 0.0787147004486672, | |
| 0.0036493483643127347, | |
| 0.01761757091329538, | |
| 0.3028228644321281, | |
| 0.03790342344380349, | |
| 0.05174361246213978, | |
| 0.041843400067865626, | |
| 0.03347880455956465, | |
| 0.02212623634832661, | |
| 0.0008247558722618105, | |
| 0.015250914300795535, | |
| 0.013098694215083764, | |
| 0.25869842526612125, | |
| 0.09532764016136938, | |
| 0.09382108610137113, | |
| 0.005384477623194963, | |
| 0.004389272203999045, | |
| 0.12206229813118175, | |
| 0.07021971496437054, | |
| 0.026331705815078738, | |
| 0.0, | |
| 0.23489597079264538, | |
| 0.004157555077982631, | |
| 0.08453747690683558, | |
| 0.10048511354924657, | |
| 0.026359197677487463, | |
| 0.0034773278538124145, | |
| 0.01119939926353228, | |
| 0.04697966544759894, | |
| 0.0001704495469341075, | |
| 0.057197997964031216, | |
| 0.22756349834734632, | |
| 0.05334913722680944 | |
| ], | |
| "norm_std": [ | |
| 2.4557450586041694, | |
| 2.455744580377551, | |
| 0.1901073412259103, | |
| 1.5837939398994312, | |
| 0.2140204835539139, | |
| 7.159513938900419, | |
| 110.37124252883991, | |
| 103.94724708282811, | |
| 110.24507857321171, | |
| 41.959360763282824, | |
| 0.014615358118186055, | |
| 0.08567380560002029, | |
| 0.07620985256921298, | |
| 0.07446761246686605, | |
| 0.07922235708746773, | |
| 0.19993954116649107, | |
| 0.26602153956973107, | |
| 0.32704134361048515, | |
| 15.627713059641515, | |
| 0.37378615949828886, | |
| 0.1697012806580757, | |
| 0.15912196564614808, | |
| 0.14528050179945481, | |
| 0.19622936556573753, | |
| 1.164532432859911, | |
| 0.2928983614846852, | |
| 0.35572580912640833, | |
| 0.450081661911271, | |
| 358.19568896327723, | |
| 5.58516632100786, | |
| 4.604040680995728, | |
| 4.619608667697351, | |
| 3.7688930166851935, | |
| 2.837170436634257, | |
| 2.9230796797319907, | |
| 2.4191765322763215, | |
| 2.5710201479065646, | |
| 1.9207999015688948, | |
| 2.0595565417285258, | |
| 1.5581000901709552, | |
| 1.6750030761512265, | |
| 1.0314899449675925, | |
| 5.990600525015119, | |
| 3.093041429116176, | |
| 856.8649505165378, | |
| 45.533845879164865, | |
| 8.721823398756896, | |
| 8.632107693693463, | |
| 6.281047295721583, | |
| 5.682491319134954, | |
| 4.393709984185692, | |
| 6.664534480284654, | |
| 6.329666250761914, | |
| 6.0350975762603145, | |
| 5.331090335383015, | |
| 5.033238754812009, | |
| 21.780687922235597, | |
| 20.399811144341708, | |
| 14.568933118611575, | |
| 10.597285239702495, | |
| 10.508655284068706, | |
| 13.991167827590573, | |
| 1.5327257387908346, | |
| 7.980222464822894, | |
| 7.0937633795621675, | |
| 25.58650754754035, | |
| 14.428247364489906, | |
| 26.10058915784191, | |
| 0.0, | |
| 8.812798184267185, | |
| 6.850115981793158, | |
| 7.232254169264399, | |
| 5.839282733976217, | |
| 9.770108548637852, | |
| 20.672974730036653, | |
| 9.287071768188628, | |
| 8.41942718112866, | |
| 22.16609318252839, | |
| 22.599419775147982, | |
| 2.7896064158812597, | |
| 9.446327552383305, | |
| 0.0, | |
| 38.478930914153246, | |
| 15.076238963878009, | |
| 8.493696981028185, | |
| 0.5333544860135173, | |
| 11.8621258118974, | |
| 13.66309682823155, | |
| 17.819490186431942, | |
| 15.199685124398282, | |
| 15.200637820116304, | |
| 21.027598387702177, | |
| 17.652103289937063, | |
| 8.761897467133657, | |
| 17.608388797411507, | |
| 3.6343330743143096, | |
| 13.727245414380686, | |
| 9.579603715673986, | |
| 3.120179604616355, | |
| 1.781709640086731, | |
| 6.998686351805373, | |
| 4.0313107361807115, | |
| 3.347100879326076, | |
| 2.2034466221280313, | |
| 0.20375306190633777, | |
| 7.845011198538416, | |
| 1.6124574759304917, | |
| 2.5611289010997695, | |
| 0.7547619389342607, | |
| 0.8079401120375572, | |
| 1.1091285570095153, | |
| 0.941287574438209, | |
| 0.9194454569796577, | |
| 1.1909042955391855, | |
| 2.1922388970756055, | |
| 1.3908116828429344, | |
| 2.8542392945412787, | |
| 3.4917021803363664, | |
| 0.6402797341314147, | |
| 0.6837148847140367, | |
| 0.9592563423099368, | |
| 1.3269105507330647, | |
| 1.818510762759157, | |
| 29.816802920344593, | |
| 0.2790494135700369, | |
| 0.6556820384157217, | |
| 0.6128744325067826, | |
| 0.26344263872625673, | |
| 0.1741949667318314, | |
| 1.5015598717905254, | |
| 0.3597066754796728, | |
| 0.44485977583637965, | |
| 0.327287322684933, | |
| 0.32748243336484867, | |
| 1.073886022407389, | |
| 1.0245570424105435, | |
| 0.13666537358955438, | |
| 0.09392808209002645, | |
| 0.2610584184706553, | |
| 1.6264149868160163, | |
| 0.9702311384818341, | |
| 0.4330233280453187, | |
| 0.16895374444599429, | |
| 0.26662563113225124, | |
| 0.360641632049109, | |
| 0.3597066754796728, | |
| 0.10610264834046756, | |
| 0.07291652220211808, | |
| 0.11606588269547549, | |
| 0.9158423087759645, | |
| 0.6364174686814384, | |
| 0.9873875751404888, | |
| 0.19708141957511546, | |
| 0.8430467616020442, | |
| 0.7292080772794137, | |
| 0.040197180139894484, | |
| 0.04848722404467991, | |
| 0.0418350453787292, | |
| 0.9414416809467188, | |
| 0.03153122436234195, | |
| 1.2678042687955886, | |
| 0.005463278945489645, | |
| 0.037834617980830695, | |
| 0.06859881948714805, | |
| 0.4317994497087872, | |
| 1.0920572398444384, | |
| 0.21490450485434368, | |
| 0.14826374250214336, | |
| 1.1759820802559418, | |
| 0.12080458933046213, | |
| 0.17637179856764468, | |
| 0.29786944984794644, | |
| 0.18737083569796253, | |
| 0.007308297941144899, | |
| 0.019595225472568874, | |
| 0.37837107259052205, | |
| 0.3114517034148772, | |
| 0.060701980951763886, | |
| 0.14090881807826325, | |
| 0.691570542668661, | |
| 0.19875864125414572, | |
| 0.2399044125900563, | |
| 0.21579629690385252, | |
| 0.19428831720071638, | |
| 0.15404791607563412, | |
| 0.03127347245649173, | |
| 0.12754309055946822, | |
| 0.1184612880875633, | |
| 0.5726782531127644, | |
| 0.40940381168561424, | |
| 0.4067791846825119, | |
| 0.09677889753682423, | |
| 0.07558558290250689, | |
| 0.3687494220695116, | |
| 0.26131949035968716, | |
| 0.16443258686114756, | |
| 0.0, | |
| 0.49223416630062444, | |
| 0.0721047797124303, | |
| 0.2952006668799927, | |
| 0.313381735484985, | |
| 0.1643636792061654, | |
| 0.06161744361208939, | |
| 0.10642789979118751, | |
| 0.21842322996454705, | |
| 0.013351977820369445, | |
| 0.24133017412974148, | |
| 1.346169584919679, | |
| 0.23108070589768165 | |
| ], | |
| "num_attention_heads": 12, | |
| "num_hidden_layers": 12, | |
| "pad_token_id": 0, | |
| "position_embedding_type": "absolute", | |
| "property_subset": "all", | |
| "torch_dtype": "float32", | |
| "train_size": 0.3, | |
| "train_type": "mtr", | |
| "transformers_version": "4.34.1", | |
| "type_vocab_size": 2, | |
| "use_cache": true, | |
| "vocab_size": 4096 | |
| } | |