| { |
| "_name_or_path": "/data/users/mrdupont/emtrl/models/pretrained_cluster/mlm-bert-30", |
| "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", |
| "209": "SPS" |
| }, |
| "initializer_range": 0.02, |
| "intermediate_size": 3072, |
| "label2id": {}, |
| "layer_norm_eps": 1e-12, |
| "max_position_embeddings": 128, |
| "model_type": "bert", |
| "norm_mean": [ |
| 11.65137261688972, |
| 11.65137261688972, |
| 0.16281603934219568, |
| -1.1092745850155743, |
| 0.6107451625195376, |
| 15.369213851657067, |
| 383.32053741658655, |
| 361.6718396091503, |
| 382.8664874794257, |
| 141.3093422306959, |
| 0.0, |
| 0.265557411275291, |
| -0.42280432849215527, |
| 0.42666960283114425, |
| 0.26170376987530786, |
| 1.107175777946242, |
| 1.8335731027330724, |
| 2.5094867017636586, |
| 26.5826825799657, |
| 10.04337756366063, |
| 2.236321556275754, |
| -2.2186567950268583, |
| 2.2976742849446157, |
| -2.3002068415623795, |
| 6.610309442528159, |
| 0.10843162246461722, |
| 2.884864735564354, |
| 1.798238020085303, |
| 945.3568079439414, |
| 19.206328776964178, |
| 15.164738408114694, |
| 15.748954699284514, |
| 13.019112401428949, |
| 8.870194037256855, |
| 9.469166778754097, |
| 6.696581259032111, |
| 7.381139672647017, |
| 4.705776370106225, |
| 5.26035145873496, |
| 3.2723121491981813, |
| 3.7036125736455503, |
| -2.671964734502872, |
| 18.55159706300551, |
| 7.841879534299528, |
| 4.131265040830598, |
| 159.9882497767113, |
| 13.854690173792948, |
| 9.653029266573645, |
| 4.261789854521922, |
| 3.6145833335688042, |
| 3.190146811796606, |
| 2.3833019260832664, |
| 7.143010949207906, |
| 6.988626371498022, |
| 2.88826840301676, |
| 1.7563586862313556, |
| 24.62966909853408, |
| 40.04439600714855, |
| 24.768444620994753, |
| 14.789285851234354, |
| 13.024457273334722, |
| 23.779802365930955, |
| 0.44995985368849, |
| 12.31363101809835, |
| 2.7467161938899514, |
| 24.529342430594497, |
| 19.459777449828184, |
| 55.98974607179243, |
| 0.0, |
| 7.672168697044981, |
| 9.890542283521851, |
| 7.406832137422794, |
| 3.621823839810316, |
| 6.362174146672683, |
| 38.000215282226286, |
| 9.191250278260222, |
| 5.728936732332144, |
| 24.766646116082526, |
| 44.866579247369124, |
| 1.5197221627210398, |
| 8.610879127783376, |
| 0.0, |
| 78.9209294566253, |
| 8.735555194347615, |
| 10.289839179807409, |
| 0.024065668755128902, |
| 13.483071706545532, |
| 20.42663340590404, |
| 25.335270684167355, |
| 12.413555787648752, |
| 16.85969198080391, |
| 23.082920184930078, |
| 19.80913007625817, |
| 9.505867485033727, |
| 14.605076759913667, |
| 2.2380974916629475, |
| 18.959935686397465, |
| 8.786269034411886, |
| 3.096242479934301, |
| 0.2767618138456105, |
| 11.146604434466338, |
| 2.288674168733717, |
| 3.0090229214712125, |
| 0.16674651940534396, |
| 0.3017859701579793, |
| 27.051954242135366, |
| 1.8415157292659676, |
| 6.03860819828408, |
| 0.2390371782650143, |
| 0.6244041944709247, |
| 0.863441372735939, |
| 1.4611534795042898, |
| 1.1627740705433747, |
| 2.6239275500476644, |
| 5.141086749285034, |
| 1.6205910390848428, |
| 7.17373689227836, |
| 5.216396568160152, |
| 0.20591039084842708, |
| 0.4921353670162059, |
| 0.698045757864633, |
| 3.4873689227836033, |
| 3.27925820543374, |
| 104.03395347950438, |
| 0.07507149666348904, |
| 0.16086749285033364, |
| 0.1363203050524309, |
| 0.10843660629170639, |
| 0.037178265014299335, |
| 1.6332221163012393, |
| 0.18612964728312678, |
| 0.11963775023832221, |
| 0.11224976167778837, |
| 0.11224976167778837, |
| 0.8574833174451859, |
| 0.7452335557673975, |
| 0.0021448999046711154, |
| 0.023832221163012392, |
| 0.023832221163012392, |
| 2.252144899904671, |
| 0.9978551000953289, |
| 0.21949475691134412, |
| 0.010486177311725452, |
| 0.09604385128693994, |
| 0.1754051477597712, |
| 0.18612964728312678, |
| 0.0014299332697807435, |
| 0.0014299332697807435, |
| 0.0023832221163012394, |
| 0.24451858913250715, |
| 0.028598665395614873, |
| 0.6887511916110581, |
| 0.014537654909437559, |
| 0.8887035271687321, |
| 0.328884652049571, |
| 0.0, |
| 0.00047664442326024784, |
| 0.0009532888465204957, |
| 1.4604385128693995, |
| 0.0021448999046711154, |
| 0.7743088655862727, |
| 0.0, |
| 0.0011916110581506197, |
| 0.00047664442326024784, |
| 0.033841754051477595, |
| 0.669208770257388, |
| 0.020257387988560534, |
| 0.0076263107721639654, |
| 0.753813155386082, |
| 0.003098188751191611, |
| 0.0016682554814108675, |
| 0.09199237368922783, |
| 0.014061010486177312, |
| 0.0, |
| 0.0, |
| 0.06363203050524309, |
| 0.052430886558627265, |
| 0.0007149666348903718, |
| 0.008102955195424213, |
| 0.21997140133460438, |
| 0.07411820781696854, |
| 0.07840800762631077, |
| 0.013107721639656816, |
| 0.011439466158245948, |
| 0.008579599618684462, |
| 0.0, |
| 0.006911344137273594, |
| 0.0023832221163012394, |
| 0.21973307912297427, |
| 0.09175405147759771, |
| 0.09008579599618685, |
| 0.00047664442326024784, |
| 0.00047664442326024784, |
| 0.21687321258341277, |
| 0.09699714013346043, |
| 0.05409914204003813, |
| 0.0, |
| 0.3338894184938036, |
| 0.0009532888465204957, |
| 0.051954242135367014, |
| 0.10343183984747378, |
| 0.05791229742612011, |
| 0.002621544327931363, |
| 0.010724499523355576, |
| 0.06530028598665395, |
| 0.0, |
| 0.06220209723546234, |
| 0.16944709246901812, |
| 0.043136320305052434, |
| 15.369213851657067 |
| ], |
| "norm_std": [ |
| 2.52376189047032, |
| 2.52376189047032, |
| 0.18546512539508042, |
| 1.5921970710346807, |
| 0.17929948943777477, |
| 5.650198875261332, |
| 107.16080467732719, |
| 100.7527227682709, |
| 107.01922970124966, |
| 40.360489727279976, |
| 0.0, |
| 0.08420399000315729, |
| 0.07377145030856765, |
| 0.07216772564373468, |
| 0.07792806886092267, |
| 0.16856674060442092, |
| 0.22485294197629938, |
| 0.2799883932957748, |
| 12.154752619107262, |
| 0.2249266506930639, |
| 0.13518020141985998, |
| 0.1447869722958022, |
| 0.10283119090942629, |
| 0.19037483340546338, |
| 0.9662060238714101, |
| 0.3124236764239033, |
| 0.3459023889708913, |
| 0.43214521637061815, |
| 330.88840377891665, |
| 5.330866267297245, |
| 4.3627423333665964, |
| 4.462364293666201, |
| 3.583627649519094, |
| 2.660797021725677, |
| 2.852723553011473, |
| 2.187289956399669, |
| 2.4561111717158, |
| 1.6853234620159936, |
| 1.8784554127687418, |
| 1.3036034347357894, |
| 1.4410861326590259, |
| 0.894270191338834, |
| 5.762669299243338, |
| 2.773963423486857, |
| 1.792079014841026, |
| 43.679156298385664, |
| 7.889193296644859, |
| 8.001537615984747, |
| 6.4271936056565835, |
| 5.097603384522103, |
| 4.379562043604353, |
| 4.057192226048271, |
| 6.037960308337784, |
| 6.4852531291374, |
| 5.139232713564126, |
| 4.228334911191979, |
| 18.86186096255096, |
| 19.59156012935485, |
| 15.432242358908983, |
| 10.271367042877747, |
| 8.91335353807355, |
| 12.572186940317438, |
| 1.4999563195667247, |
| 7.767771920780965, |
| 5.111188988652283, |
| 19.55166841320569, |
| 16.648733411691314, |
| 21.90802095887896, |
| 0.0, |
| 7.710396223400475, |
| 6.524725990979738, |
| 7.785248333822269, |
| 5.4069122302709545, |
| 8.896584189008458, |
| 20.84558390190926, |
| 8.32519182255813, |
| 7.081381595967102, |
| 17.81693964617285, |
| 18.844536795918156, |
| 3.0258361571804637, |
| 9.023458851575686, |
| 0.0, |
| 32.11987465642568, |
| 12.243126850298996, |
| 8.052706371663865, |
| 0.3513608826592657, |
| 10.435422386814572, |
| 14.435300270322186, |
| 18.158301312761736, |
| 12.406900587976095, |
| 14.040493617102907, |
| 18.964414205343104, |
| 15.787627756290375, |
| 8.586339769811401, |
| 17.242823501336783, |
| 3.72212882969919, |
| 12.28686989443169, |
| 7.634888671819197, |
| 3.1723946039186943, |
| 1.493869692466865, |
| 5.906673404192279, |
| 3.058795927441362, |
| 2.792684843385645, |
| 2.0504264588040138, |
| 0.18065805557811668, |
| 7.474371113366511, |
| 1.3693157887269451, |
| 2.3767896509315847, |
| 0.6909543748276562, |
| 0.7512399997964252, |
| 0.9969868697912543, |
| 0.7945038827616638, |
| 0.9465991142922895, |
| 0.9730101390478715, |
| 2.1598686454045293, |
| 1.1610107170831512, |
| 2.7904382651328947, |
| 2.9076799099210406, |
| 0.6469281785741617, |
| 0.6832359476282162, |
| 0.9242552943820095, |
| 1.1449239896454437, |
| 1.3241154712836278, |
| 28.29853794089041, |
| 0.26976337411705137, |
| 0.45335694241614233, |
| 0.41938967455173304, |
| 0.3373978481629889, |
| 0.19170114885243508, |
| 1.5461234802727124, |
| 0.4204135536804011, |
| 0.4355348687227092, |
| 0.32313495155070443, |
| 0.32313495155070443, |
| 0.8888107305472991, |
| 0.8436741945772986, |
| 0.04626336897665601, |
| 0.15714381841876815, |
| 0.17710788122743776, |
| 1.6492502482315854, |
| 0.9333076035865588, |
| 0.465912731348645, |
| 0.13238536076929025, |
| 0.3010524627087567, |
| 0.42751577252769835, |
| 0.4204135536804011, |
| 0.03778741272731905, |
| 0.0436409553502766, |
| 0.0487600488991279, |
| 0.8657672263747175, |
| 0.2622445464325136, |
| 0.838695514433202, |
| 0.11969257077685001, |
| 1.0971651384745382, |
| 0.615601726945452, |
| 0.0, |
| 0.02182698406454776, |
| 0.0308606559699495, |
| 0.7947685229280586, |
| 0.04626336897665522, |
| 0.9859922750078223, |
| 0.0, |
| 0.03449914667403619, |
| 0.021826984064547715, |
| 0.20198872475862828, |
| 0.9055571697484932, |
| 0.14586623834946089, |
| 0.09485822803505695, |
| 1.1014645971169794, |
| 0.05557508414436643, |
| 0.04081019976745487, |
| 0.29553837696367874, |
| 0.1255781675424678, |
| 0.0, |
| 0.0, |
| 0.29291370483187373, |
| 0.26037353317338524, |
| 0.02672929960925525, |
| 0.08965097496695489, |
| 0.5466699597929192, |
| 0.2977310277144561, |
| 0.27408038694138487, |
| 0.11581258004350566, |
| 0.10855988759906018, |
| 0.09477676145726695, |
| 0.0, |
| 0.08284671061357668, |
| 0.048760048899128564, |
| 0.5211005487876319, |
| 0.38615045762624184, |
| 0.38375855865710434, |
| 0.0218269840645477, |
| 0.0218269840645477, |
| 0.5130901764857462, |
| 0.299157605005188, |
| 0.24638448274145192, |
| 0.0, |
| 0.553871228381412, |
| 0.03086065596994952, |
| 0.22407205918191592, |
| 0.3114859453692741, |
| 0.24160219084071874, |
| 0.051133861904502836, |
| 0.103002352562115, |
| 0.2518320487011399, |
| 0.0, |
| 0.2502454717758409, |
| 0.8166702018576051, |
| 0.20433360614165552, |
| 5.650198875261332 |
| ], |
| "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": "mlm", |
| "transformers_version": "4.34.1", |
| "type_vocab_size": 2, |
| "use_cache": true, |
| "vocab_size": 4096 |
| } |
|
|
