├── .gitignore ├── README.md ├── __init__.py ├── arguments.py ├── compute_corr.py ├── data ├── bace │ ├── raw.csv │ ├── split_0.json │ ├── split_1.json │ ├── split_2.json │ ├── split_3.json │ └── split_4.json ├── bbbp │ ├── raw.csv │ ├── split_0.json │ ├── split_1.json │ ├── split_2.json │ ├── split_3.json │ └── split_4.json ├── lipo │ ├── raw.csv │ ├── split_0.json │ ├── split_1.json │ ├── split_2.json │ ├── split_3.json │ └── split_4.json ├── sol │ ├── raw.csv │ ├── split_0.json │ ├── split_1.json │ ├── split_2.json │ ├── split_3.json │ └── split_4.json └── sol_test │ ├── raw.csv │ ├── split_0.json │ ├── split_1.json │ ├── split_2.json │ ├── split_3.json │ └── split_4.json ├── datasets ├── __init__.py └── prop_dataset.py ├── graph ├── __init__.py ├── mol_features.py └── mol_graph.py ├── models ├── __init__.py ├── gcn.py ├── ot_modules.py └── proto_net.py ├── train_base.py ├── train_gcn.py ├── train_proto.py └── utils ├── __init__.py ├── data_utils.py ├── model_utils.py └── 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