{ "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 }