├── .gitignore ├── LICENSE ├── README.md ├── data ├── NOTICE ├── all_16_logics_train_and_test.zip ├── benzene │ ├── benzene_smiles.csv │ ├── benzene_traintest_indices.npz │ ├── null_vectors.npz │ ├── true_raw_attribution_datadicts.npz │ ├── x_aug.npz │ ├── x_true.npz │ ├── y_aug.npz │ └── y_true.npz ├── crippen │ ├── crippen_smiles.csv │ ├── crippen_subgraph_contributions.csv │ ├── crippen_traintest_indices.npz │ ├── null_vectors.npz │ ├── true_raw_attribution_datadicts.npz │ ├── x_true.npz │ └── y_true.npz ├── dataset_bias │ ├── ester-benzene │ │ ├── ester-benzene_smarts.csv │ │ ├── ester-benzene_smiles.csv │ │ └── ester-benzene_traintest_indices.npz │ ├── ester-phenyl │ │ ├── ester-phenyl_smarts.csv │ │ ├── ester-phenyl_smiles.csv │ │ └── ester-phenyl_traintest_indices.npz │ ├── morpholine-benzene │ │ ├── morpholine-benzene_smarts.csv │ │ ├── morpholine-benzene_smiles.csv │ │ └── morpholine-benzene_traintest_indices.npz │ ├── piperdine-benzene │ │ ├── piperdine-benzene_smarts.csv │ │ ├── piperdine-benzene_smiles.csv │ │ └── piperdine-benzene_traintest_indices.npz │ └── unbrch_alkane-benzene │ │ ├── unbrch_alkane-benzene_smarts.csv │ │ ├── unbrch_alkane-benzene_smiles.csv │ │ └── unbrch_alkane-benzene_traintest_indices.npz ├── logic10 │ ├── logic10_smiles.csv │ ├── logic10_traintest_indices.npz │ ├── null_vectors.npz │ ├── true_raw_attribution_datadicts.npz │ ├── x_aug.npz │ ├── x_true.npz │ ├── y_aug.npz │ └── y_true.npz ├── logic7 │ ├── logic7_smiles.csv │ ├── logic7_traintest_indices.npz │ ├── null_vectors.npz │ ├── true_raw_attribution_datadicts.npz │ ├── x_aug.npz │ ├── x_true.npz │ ├── y_aug.npz │ └── y_true.npz ├── logic8 │ ├── logic8_smiles.csv │ ├── logic8_traintest_indices.npz │ ├── null_vectors.npz │ ├── true_raw_attribution_datadicts.npz │ ├── x_aug.npz │ ├── x_true.npz │ ├── y_aug.npz │ └── y_true.npz └── results │ ├── F3_hparams_raw.csv │ ├── F3_hparams_summary.csv │ ├── F4_labelnoise_raw.csv │ ├── F4_labelnoise_summary.csv │ ├── F5_datasetbias_raw.csv │ ├── F5_datasetbias_summary.csv │ └── F6_molperturb_summary.csv ├── environment.yml ├── graph_attribution ├── __init__.py ├── attribution_metrics.py ├── biased_datasets.py ├── datasets.py ├── experiments.py ├── featurization.py ├── fragment_identifier.py ├── graphnet_models.py ├── graphnet_techniques.py ├── graphs.py ├── hparams.py ├── mol_tasks.py ├── tasks.py ├── templates.py ├── training.py └── visualizations.py ├── media └── TOC.png ├── notebooks ├── plot_evaluation_results.ipynb └── train_attribute_and_evaluate.ipynb ├── scripts └── generate_mol_tasks_data.py ├── setup.py └── tests ├── test_attribution_metrics.py ├── test_experiments.py ├── test_graphnet_models.py ├── test_graphnet_techniques.py ├── test_graphs.py ├── test_tasks.py └── test_training.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/google-research/graph-attribution/HEAD/.gitignore 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