| { | |
| "_name_or_path": "/data/users/mrdupont/emtrl/models/pretrained_cluster/mlm-bert-30", | |
| "architectures": [ | |
| "BertForRegression" | |
| ], | |
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| "classifier_dropout": null, | |
| "hidden_act": "gelu", | |
| "hidden_dropout_prob": 0.1, | |
| "hidden_size": 768, | |
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| "0": "MaxAbsEStateIndex", | |
| "1": "MaxEStateIndex", | |
| "2": "MinAbsEStateIndex", | |
| "3": "MinEStateIndex", | |
| "4": "qed", | |
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| "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", | |
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| "32": "Chi1", | |
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| "37": "Chi3n", | |
| "38": "Chi3v", | |
| "39": "Chi4n", | |
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| "49": "PEOE_VSA12", | |
| "50": "PEOE_VSA13", | |
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| "53": "PEOE_VSA3", | |
| "54": "PEOE_VSA4", | |
| "55": "PEOE_VSA5", | |
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| "64": "SMR_VSA4", | |
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| "67": "SMR_VSA7", | |
| "68": "SMR_VSA8", | |
| "69": "SMR_VSA9", | |
| "70": "SlogP_VSA1", | |
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| "72": "SlogP_VSA11", | |
| "73": "SlogP_VSA12", | |
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| "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", | |
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| "134": "fr_C_O", | |
| "135": "fr_C_O_noCOO", | |
| "136": "fr_C_S", | |
| "137": "fr_HOCCN", | |
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| "139": "fr_NH0", | |
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| "142": "fr_N_O", | |
| "143": "fr_Ndealkylation1", | |
| "144": "fr_Ndealkylation2", | |
| "145": "fr_Nhpyrrole", | |
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| "147": "fr_aldehyde", | |
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| "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", | |
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| "162": "fr_dihydropyridine", | |
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| "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", | |
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| "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" | |
| }, | |
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