├── .gitattributes ├── .gitignore ├── LICENSE ├── README.md ├── chemprop ├── __init__.py ├── args.py ├── atomic_matrices.py ├── attention_visualization.py ├── constants.py ├── data │ ├── __init__.py │ ├── data.py │ ├── scaffold.py │ ├── scaler.py │ └── utils.py ├── features │ ├── __init__.py │ ├── features_generators.py │ ├── featurization.py │ └── utils.py ├── hyperparameter_optimization.py ├── interpret.py ├── models │ ├── __init__.py │ ├── attention.py │ ├── model.py │ └── mpn.py ├── nn_utils.py ├── train │ ├── __init__.py │ ├── cross_validate.py │ ├── evaluate.py │ ├── make_predictions.py │ ├── molecule_fingerprint.py │ ├── predict.py │ ├── run_training.py │ └── train.py └── utils.py ├── data ├── HIV.csv ├── Johnson_classification.csv ├── Johnson_regression.csv ├── Lipophilicity.csv ├── clintox.csv ├── esol.csv ├── freesolv.csv ├── qm8.csv ├── tox21.csv └── toxcast.csv ├── docs ├── architecture.png └── environment.yml ├── environment.yml ├── features ├── Johnson │ ├── adj.npz │ ├── clb.npz │ ├── dist.npz │ └── rdkit_norm.npz ├── Lipophilicity │ ├── adj.npz │ ├── clb.npz │ ├── dist.npz │ └── rdkit_norm.npz ├── clintox │ ├── adj.npz │ ├── clb.npz │ ├── dist.npz │ └── rdkit_norm.npz ├── esol │ ├── adj.npz │ ├── clb.npz │ ├── dist.npz │ └── rdkit_norm.npz ├── freesolv │ ├── adj.npz │ ├── clb.npz │ ├── dist.npz │ └── rdkit_norm.npz ├── hiv │ ├── adj.npz │ ├── clb.npz │ ├── dist.npz │ └── rdkit_norm.npz ├── qm8 │ ├── adj.npz │ ├── clb.npz │ ├── dist.npz │ └── rdkit_norm.npz ├── tox21 │ ├── adj.npz │ ├── clb.npz │ ├── dist.npz │ └── rdkit_norm.npz └── toxcast │ ├── adj.npz │ ├── clb.npz │ ├── dist.npz │ └── rdkit_norm.npz ├── hyper_opt.py ├── predict.py ├── save_atom_features.py ├── save_features.py ├── see_attention.py └── train.py /.gitattributes: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/LCY02/ABT-MPNN/HEAD/.gitattributes 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