| { | |
| "architectures": [ | |
| "ModChemBertForMaskedLM", | |
| "ModChemBertForSequenceClassification" | |
| ], | |
| "attention_bias": false, | |
| "attention_dropout": 0.1, | |
| "auto_map": { | |
| "AutoConfig": "configuration_modchembert.ModChemBertConfig", | |
| "AutoModelForMaskedLM": "modeling_modchembert.ModChemBertForMaskedLM", | |
| "AutoModelForSequenceClassification": "modeling_modchembert.ModChemBertForSequenceClassification" | |
| }, | |
| "bos_token_id": 0, | |
| "classifier_activation": "gelu", | |
| "classifier_bias": false, | |
| "classifier_dropout": 0.0, | |
| "classifier_pooling": "max_seq_mha", | |
| "classifier_pooling_attention_dropout": 0.1, | |
| "classifier_pooling_last_k": 3, | |
| "classifier_pooling_num_attention_heads": 4, | |
| "cls_token_id": 0, | |
| "decoder_bias": true, | |
| "deterministic_flash_attn": false, | |
| "dtype": "bfloat16", | |
| "embedding_dropout": 0.1, | |
| "eos_token_id": 1, | |
| "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": { | |
| "AvgIpc": 25, | |
| "BCUT2D_CHGHI": 19, | |
| "BCUT2D_CHGLO": 20, | |
| "BCUT2D_LOGPHI": 21, | |
| "BCUT2D_LOGPLOW": 22, | |
| "BCUT2D_MRHI": 23, | |
| "BCUT2D_MRLOW": 24, | |
| "BCUT2D_MWHI": 17, | |
| "BCUT2D_MWLOW": 18, | |
| "BalabanJ": 26, | |
| "BertzCT": 27, | |
| "Chi0": 28, | |
| "Chi0n": 29, | |
| "Chi0v": 30, | |
| "Chi1": 31, | |
| "Chi1n": 32, | |
| "Chi1v": 33, | |
| "Chi2n": 34, | |
| "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, | |
| "MinPartialCharge": 11, | |
| "MolLogP": 126, | |
| "MolMR": 127, | |
| "MolWt": 6, | |
| "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, | |
| "PEOE_VSA14": 50, | |
| "PEOE_VSA2": 51, | |
| "PEOE_VSA3": 52, | |
| "PEOE_VSA4": 53, | |
| "PEOE_VSA5": 54, | |
| "PEOE_VSA6": 55, | |
| "PEOE_VSA7": 56, | |
| "PEOE_VSA8": 57, | |
| "PEOE_VSA9": 58, | |
| "Phi": 124, | |
| "RingCount": 125, | |
| "SMR_VSA1": 59, | |
| "SMR_VSA10": 60, | |
| "SMR_VSA2": 61, | |
| "SMR_VSA3": 62, | |
| "SMR_VSA4": 63, | |
| "SMR_VSA5": 64, | |
| "SMR_VSA6": 65, | |
| "SMR_VSA7": 66, | |
| "SMR_VSA9": 67, | |
| "SPS": 5, | |
| "SlogP_VSA1": 68, | |
| "SlogP_VSA10": 69, | |
| "SlogP_VSA11": 70, | |
| "SlogP_VSA12": 71, | |
| "SlogP_VSA2": 72, | |
| "SlogP_VSA3": 73, | |
| "SlogP_VSA4": 74, | |
| "SlogP_VSA5": 75, | |
| "SlogP_VSA6": 76, | |
| "SlogP_VSA7": 77, | |
| "SlogP_VSA8": 78, | |
| "TPSA": 79, | |
| "VSA_EState1": 91, | |
| "VSA_EState10": 92, | |
| "VSA_EState2": 93, | |
| "VSA_EState3": 94, | |
| "VSA_EState4": 95, | |
| "VSA_EState5": 96, | |
| "VSA_EState6": 97, | |
| "VSA_EState7": 98, | |
| "VSA_EState8": 99, | |
| "VSA_EState9": 100, | |
| "fr_Al_COO": 128, | |
| "fr_Al_OH": 129, | |
| "fr_Al_OH_noTert": 130, | |
| "fr_ArN": 131, | |
| "fr_Ar_COO": 132, | |
| "fr_Ar_N": 133, | |
| "fr_Ar_NH": 134, | |
| "fr_Ar_OH": 135, | |
| "fr_COO": 136, | |
| "fr_COO2": 137, | |
| "fr_C_O": 138, | |
| "fr_C_O_noCOO": 139, | |
| "fr_C_S": 140, | |
| "fr_HOCCN": 141, | |
| "fr_Imine": 142, | |
| "fr_NH0": 143, | |
| "fr_NH1": 144, | |
| "fr_NH2": 145, | |
| "fr_N_O": 146, | |
| "fr_Ndealkylation1": 147, | |
| "fr_Ndealkylation2": 148, | |
| "fr_Nhpyrrole": 149, | |
| "fr_SH": 150, | |
| "fr_aldehyde": 151, | |
| "fr_alkyl_carbamate": 152, | |
| "fr_alkyl_halide": 153, | |
| "fr_allylic_oxid": 154, | |
| "fr_amide": 155, | |
| "fr_amidine": 156, | |
| "fr_aniline": 157, | |
| "fr_aryl_methyl": 158, | |
| "fr_azide": 159, | |
| "fr_azo": 160, | |
| "fr_barbitur": 161, | |
| "fr_benzene": 162, | |
| "fr_benzodiazepine": 163, | |
| "fr_bicyclic": 164, | |
| "fr_dihydropyridine": 165, | |
| "fr_epoxide": 166, | |
| "fr_ester": 167, | |
| "fr_ether": 168, | |
| "fr_furan": 169, | |
| "fr_guanido": 170, | |
| "fr_halogen": 171, | |
| "fr_hdrzine": 172, | |
| "fr_hdrzone": 173, | |
| "fr_imidazole": 174, | |
| "fr_imide": 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_oxazole": 186, | |
| "fr_oxime": 187, | |
| "fr_para_hydroxylation": 188, | |
| "fr_phenol": 189, | |
| "fr_phenol_noOrthoHbond": 190, | |
| "fr_phos_acid": 191, | |
| "fr_phos_ester": 192, | |
| "fr_piperdine": 193, | |
| "fr_piperzine": 194, | |
| "fr_priamide": 195, | |
| "fr_pyridine": 196, | |
| "fr_quatN": 197, | |
| "fr_sulfide": 198, | |
| "fr_sulfonamd": 199, | |
| "fr_sulfone": 200, | |
| "fr_term_acetylene": 201, | |
| "fr_tetrazole": 202, | |
| "fr_thiazole": 203, | |
| "fr_thiophene": 204, | |
| "fr_unbrch_alkane": 205, | |
| "fr_urea": 206, | |
| "qed": 4 | |
| }, | |
| "layer_norm_eps": 1e-05, | |
| "local_attention": 8, | |
| "local_rope_theta": 10000.0, | |
| "max_position_embeddings": 256, | |
| "mlp_bias": false, | |
| "mlp_dropout": 0.1, | |
| "model_type": "modchembert", | |
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| "norm_eps": 1e-05, | |
| "num_attention_heads": 12, | |
| "num_hidden_layers": 22, | |
| "num_labels": 207, | |
| "pad_token_id": 2, | |
| "position_embedding_type": "absolute", | |
| "problem_type": "regression", | |
| "repad_logits_with_grad": false, | |
| "sep_token_id": 1, | |
| "sparse_pred_ignore_index": -100, | |
| "sparse_prediction": false, | |
| "transformers_version": "4.56.1", | |
| "vocab_size": 2362 | |
| } |