{ "_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 }