├── LICENSE ├── README.md ├── SPMM_models.py ├── SPMM_models_rxn.py ├── SPMM_pretrain.py ├── calc_property.py ├── config_bert.json ├── config_bert_property.json ├── config_bert_smiles.json ├── d_classification.py ├── d_classification_multilabel.py ├── d_pv2smiles_batched.py ├── d_pv2smiles_single.py ├── d_regression.py ├── d_rxn_prediction.py ├── d_smiles2pv.py ├── dataset.py ├── normalize.pkl ├── p2s_input.csv ├── property_name.txt ├── requirements.txt ├── s2p_input.txt ├── scheduler ├── __init__.py ├── cosine_lr.py ├── plateau_lr.py ├── scheduler.py ├── scheduler_factory.py ├── step_lr.py └── tanh_lr.py ├── vocab_bpe_300.txt └── xbert.py /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/jinhojsk515/SPMM/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 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