| { |
| "architectures": [ |
| "ModChemBertForMaskedLM", |
| "ModChemBertForSequenceClassification" |
| ], |
| "attention_bias": false, |
| "attention_dropout": 0.1, |
| "auto_map": { |
| "AutoConfig": "configuration_modchembert.ModChemBertConfig", |
| "AutoModelForMaskedLM": "modeling_modchembert.ModChemBertForMaskedLM", |
| "AutoModelForSequenceClassification": "modeling_modchembert.ModChemBertForSequenceClassification" |
| }, |
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| "classifier_activation": "gelu", |
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| "classifier_pooling": "max_seq_mha", |
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| "decoder_bias": true, |
| "deterministic_flash_attn": false, |
| "dtype": "bfloat16", |
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| "global_attn_every_n_layers": 3, |
| "global_rope_theta": 160000.0, |
| "hidden_activation": "gelu", |
| "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": "MaxPartialCharge", |
| "11": "MinPartialCharge", |
| "12": "MaxAbsPartialCharge", |
| "13": "MinAbsPartialCharge", |
| "14": "FpDensityMorgan1", |
| "15": "FpDensityMorgan2", |
| "16": "FpDensityMorgan3", |
| "17": "BCUT2D_MWHI", |
| "18": "BCUT2D_MWLOW", |
| "19": "BCUT2D_CHGHI", |
| "20": "BCUT2D_CHGLO", |
| "21": "BCUT2D_LOGPHI", |
| "22": "BCUT2D_LOGPLOW", |
| "23": "BCUT2D_MRHI", |
| "24": "BCUT2D_MRLOW", |
| "25": "AvgIpc", |
| "26": "BalabanJ", |
| "27": "BertzCT", |
| "28": "Chi0", |
| "29": "Chi0n", |
| "30": "Chi0v", |
| "31": "Chi1", |
| "32": "Chi1n", |
| "33": "Chi1v", |
| "34": "Chi2n", |
| "35": "Chi2v", |
| "36": "Chi3n", |
| "37": "Chi3v", |
| "38": "Chi4n", |
| "39": "Chi4v", |
| "40": "HallKierAlpha", |
| "41": "Kappa1", |
| "42": "Kappa2", |
| "43": "Kappa3", |
| "44": "LabuteASA", |
| "45": "PEOE_VSA1", |
| "46": "PEOE_VSA10", |
| "47": "PEOE_VSA11", |
| "48": "PEOE_VSA12", |
| "49": "PEOE_VSA13", |
| "50": "PEOE_VSA14", |
| "51": "PEOE_VSA2", |
| "52": "PEOE_VSA3", |
| "53": "PEOE_VSA4", |
| "54": "PEOE_VSA5", |
| "55": "PEOE_VSA6", |
| "56": "PEOE_VSA7", |
| "57": "PEOE_VSA8", |
| "58": "PEOE_VSA9", |
| "59": "SMR_VSA1", |
| "60": "SMR_VSA10", |
| "61": "SMR_VSA2", |
| "62": "SMR_VSA3", |
| "63": "SMR_VSA4", |
| "64": "SMR_VSA5", |
| "65": "SMR_VSA6", |
| "66": "SMR_VSA7", |
| "67": "SMR_VSA9", |
| "68": "SlogP_VSA1", |
| "69": "SlogP_VSA10", |
| "70": "SlogP_VSA11", |
| "71": "SlogP_VSA12", |
| "72": "SlogP_VSA2", |
| "73": "SlogP_VSA3", |
| "74": "SlogP_VSA4", |
| "75": "SlogP_VSA5", |
| "76": "SlogP_VSA6", |
| "77": "SlogP_VSA7", |
| "78": "SlogP_VSA8", |
| "79": "TPSA", |
| "80": "EState_VSA1", |
| "81": "EState_VSA10", |
| "82": "EState_VSA11", |
| "83": "EState_VSA2", |
| "84": "EState_VSA3", |
| "85": "EState_VSA4", |
| "86": "EState_VSA5", |
| "87": "EState_VSA6", |
| "88": "EState_VSA7", |
| "89": "EState_VSA8", |
| "90": "EState_VSA9", |
| "91": "VSA_EState1", |
| "92": "VSA_EState10", |
| "93": "VSA_EState2", |
| "94": "VSA_EState3", |
| "95": "VSA_EState4", |
| "96": "VSA_EState5", |
| "97": "VSA_EState6", |
| "98": "VSA_EState7", |
| "99": "VSA_EState8", |
| "100": "VSA_EState9", |
| "101": "FractionCSP3", |
| "102": "HeavyAtomCount", |
| "103": "NHOHCount", |
| "104": "NOCount", |
| "105": "NumAliphaticCarbocycles", |
| "106": "NumAliphaticHeterocycles", |
| "107": "NumAliphaticRings", |
| "108": "NumAmideBonds", |
| "109": "NumAromaticCarbocycles", |
| "110": "NumAromaticHeterocycles", |
| "111": "NumAromaticRings", |
| "112": "NumAtomStereoCenters", |
| "113": "NumBridgeheadAtoms", |
| "114": "NumHAcceptors", |
| "115": "NumHDonors", |
| "116": "NumHeteroatoms", |
| "117": "NumHeterocycles", |
| "118": "NumRotatableBonds", |
| "119": "NumSaturatedCarbocycles", |
| "120": "NumSaturatedHeterocycles", |
| "121": "NumSaturatedRings", |
| "122": "NumSpiroAtoms", |
| "123": "NumUnspecifiedAtomStereoCenters", |
| "124": "Phi", |
| "125": "RingCount", |
| "126": "MolLogP", |
| "127": "MolMR", |
| "128": "fr_Al_COO", |
| "129": "fr_Al_OH", |
| "130": "fr_Al_OH_noTert", |
| "131": "fr_ArN", |
| "132": "fr_Ar_COO", |
| "133": "fr_Ar_N", |
| "134": "fr_Ar_NH", |
| "135": "fr_Ar_OH", |
| "136": "fr_COO", |
| "137": "fr_COO2", |
| "138": "fr_C_O", |
| "139": "fr_C_O_noCOO", |
| "140": "fr_C_S", |
| "141": "fr_HOCCN", |
| "142": "fr_Imine", |
| "143": "fr_NH0", |
| "144": "fr_NH1", |
| "145": "fr_NH2", |
| "146": "fr_N_O", |
| "147": "fr_Ndealkylation1", |
| "148": "fr_Ndealkylation2", |
| "149": "fr_Nhpyrrole", |
| "150": "fr_SH", |
| "151": "fr_aldehyde", |
| "152": "fr_alkyl_carbamate", |
| "153": "fr_alkyl_halide", |
| "154": "fr_allylic_oxid", |
| "155": "fr_amide", |
| "156": "fr_amidine", |
| "157": "fr_aniline", |
| "158": "fr_aryl_methyl", |
| "159": "fr_azide", |
| "160": "fr_azo", |
| "161": "fr_barbitur", |
| "162": "fr_benzene", |
| "163": "fr_benzodiazepine", |
| "164": "fr_bicyclic", |
| "165": "fr_dihydropyridine", |
| "166": "fr_epoxide", |
| "167": "fr_ester", |
| "168": "fr_ether", |
| "169": "fr_furan", |
| "170": "fr_guanido", |
| "171": "fr_halogen", |
| "172": "fr_hdrzine", |
| "173": "fr_hdrzone", |
| "174": "fr_imidazole", |
| "175": "fr_imide", |
| "176": "fr_ketone", |
| "177": "fr_ketone_Topliss", |
| "178": "fr_lactam", |
| "179": "fr_lactone", |
| "180": "fr_methoxy", |
| "181": "fr_morpholine", |
| "182": "fr_nitrile", |
| "183": "fr_nitro", |
| "184": "fr_nitro_arom", |
| "185": "fr_nitro_arom_nonortho", |
| "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_pyridine", |
| "197": "fr_quatN", |
| "198": "fr_sulfide", |
| "199": "fr_sulfonamd", |
| "200": "fr_sulfone", |
| "201": "fr_term_acetylene", |
| "202": "fr_tetrazole", |
| "203": "fr_thiazole", |
| "204": "fr_thiophene", |
| "205": "fr_unbrch_alkane", |
| "206": "fr_urea" |
| }, |
| "initializer_cutoff_factor": 2.0, |
| "initializer_range": 0.02, |
| "intermediate_size": 1152, |
| "label2id": { |
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| "BCUT2D_LOGPLOW": 22, |
| "BCUT2D_MRHI": 23, |
| "BCUT2D_MRLOW": 24, |
| "BCUT2D_MWHI": 17, |
| "BCUT2D_MWLOW": 18, |
| "BalabanJ": 26, |
| "BertzCT": 27, |
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| "Chi2v": 35, |
| "Chi3n": 36, |
| "Chi3v": 37, |
| "Chi4n": 38, |
| "Chi4v": 39, |
| "EState_VSA1": 80, |
| "EState_VSA10": 81, |
| "EState_VSA11": 82, |
| "EState_VSA2": 83, |
| "EState_VSA3": 84, |
| "EState_VSA4": 85, |
| "EState_VSA5": 86, |
| "EState_VSA6": 87, |
| "EState_VSA7": 88, |
| "EState_VSA8": 89, |
| "EState_VSA9": 90, |
| "ExactMolWt": 8, |
| "FpDensityMorgan1": 14, |
| "FpDensityMorgan2": 15, |
| "FpDensityMorgan3": 16, |
| "FractionCSP3": 101, |
| "HallKierAlpha": 40, |
| "HeavyAtomCount": 102, |
| "HeavyAtomMolWt": 7, |
| "Kappa1": 41, |
| "Kappa2": 42, |
| "Kappa3": 43, |
| "LabuteASA": 44, |
| "MaxAbsEStateIndex": 0, |
| "MaxAbsPartialCharge": 12, |
| "MaxEStateIndex": 1, |
| "MaxPartialCharge": 10, |
| "MinAbsEStateIndex": 2, |
| "MinAbsPartialCharge": 13, |
| "MinEStateIndex": 3, |
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| "MolLogP": 126, |
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| "NHOHCount": 103, |
| "NOCount": 104, |
| "NumAliphaticCarbocycles": 105, |
| "NumAliphaticHeterocycles": 106, |
| "NumAliphaticRings": 107, |
| "NumAmideBonds": 108, |
| "NumAromaticCarbocycles": 109, |
| "NumAromaticHeterocycles": 110, |
| "NumAromaticRings": 111, |
| "NumAtomStereoCenters": 112, |
| "NumBridgeheadAtoms": 113, |
| "NumHAcceptors": 114, |
| "NumHDonors": 115, |
| "NumHeteroatoms": 116, |
| "NumHeterocycles": 117, |
| "NumRotatableBonds": 118, |
| "NumSaturatedCarbocycles": 119, |
| "NumSaturatedHeterocycles": 120, |
| "NumSaturatedRings": 121, |
| "NumSpiroAtoms": 122, |
| "NumUnspecifiedAtomStereoCenters": 123, |
| "NumValenceElectrons": 9, |
| "PEOE_VSA1": 45, |
| "PEOE_VSA10": 46, |
| "PEOE_VSA11": 47, |
| "PEOE_VSA12": 48, |
| "PEOE_VSA13": 49, |
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| "PEOE_VSA2": 51, |
| "PEOE_VSA3": 52, |
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| "RingCount": 125, |
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| "SMR_VSA10": 60, |
| "SMR_VSA2": 61, |
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| "SlogP_VSA11": 70, |
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| "fr_ArN": 131, |
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| "fr_Imine": 142, |
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| "fr_NH1": 144, |
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| "fr_Ndealkylation1": 147, |
| "fr_Ndealkylation2": 148, |
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| "fr_phenol": 189, |
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| "fr_piperdine": 193, |
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| "fr_priamide": 195, |
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| "fr_quatN": 197, |
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| "fr_sulfone": 200, |
| "fr_term_acetylene": 201, |
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| "fr_thiazole": 203, |
| "fr_thiophene": 204, |
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| }, |
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| } |
