├── LICENSE ├── MPNN ├── big_mpnn_no_delocalised_no_unknown_model └── mpnn.py ├── README.md ├── User_Guide.pdf ├── buchwald ├── buchwald_baselines.py ├── buchwald_pytorch_dataset.py ├── buchwald_splits.py ├── buchwald_yield_mpnn.py ├── buchwald_yield_prediction.py ├── doyle_buchwald_data.csv ├── graphrxn │ ├── data │ │ ├── buchwald_additive_0_graphrxn_test.csv │ │ ├── buchwald_additive_0_graphrxn_train.csv │ │ ├── buchwald_additive_1_graphrxn_test.csv │ │ ├── buchwald_additive_1_graphrxn_train.csv │ │ ├── buchwald_additive_2_graphrxn_test.csv │ │ ├── buchwald_additive_2_graphrxn_train.csv │ │ ├── buchwald_additive_3_graphrxn_test.csv │ │ ├── buchwald_additive_3_graphrxn_train.csv │ │ ├── buchwald_base_0_graphrxn_test.csv │ │ ├── buchwald_base_0_graphrxn_train.csv │ │ ├── buchwald_base_1_graphrxn_test.csv │ │ ├── buchwald_base_1_graphrxn_train.csv │ │ ├── buchwald_base_2_graphrxn_test.csv │ │ ├── buchwald_base_2_graphrxn_train.csv │ │ ├── buchwald_halide_0_graphrxn_test.csv │ │ ├── buchwald_halide_0_graphrxn_train.csv │ │ ├── buchwald_halide_1_graphrxn_test.csv │ │ ├── buchwald_halide_1_graphrxn_train.csv │ │ ├── buchwald_halide_2_graphrxn_test.csv │ │ ├── buchwald_halide_2_graphrxn_train.csv │ │ ├── buchwald_halide_3_graphrxn_test.csv │ │ ├── buchwald_halide_3_graphrxn_train.csv │ │ ├── buchwald_ligand_0_graphrxn_test.csv │ │ ├── buchwald_ligand_0_graphrxn_train.csv │ │ ├── buchwald_ligand_1_graphrxn_test.csv │ │ ├── buchwald_ligand_1_graphrxn_train.csv │ │ ├── buchwald_ligand_2_graphrxn_test.csv │ │ ├── buchwald_ligand_2_graphrxn_train.csv │ │ ├── buchwald_ligand_3_graphrxn_test.csv │ │ └── buchwald_ligand_3_graphrxn_train.csv │ ├── graphrxn_preds_processing.py │ ├── graphrxn_testing.py │ └── make_graphrxn_inputs.py └── yieldbert │ └── yieldbert_buchwald.py ├── fragrance ├── data │ ├── one_hot_aicrowd_enantiomers_columns_fixed.pickle │ └── pyrfume_enatiomer_pairs_removed.pickle ├── enantiomer_baselines.py ├── enantiomer_predictions.py ├── fragrance_baselines.py ├── mpnn_fragrance.py ├── predict_fragrance.py └── pytorch_fragrance.py ├── googlebd0229a4ecef9cfa.html ├── index.html ├── suzuki ├── graphrxn │ ├── data │ │ ├── suzuki_electrophile_graphrxn_test.csv │ │ ├── suzuki_electrophile_graphrxn_train.csv │ │ ├── suzuki_nucleophile_graphrxn_test.csv │ │ └── suzuki_nucleophile_graphrxn_train.csv │ ├── graphrxn_preds_processing.py │ └── make_graphrxn_inputs.py ├── suzuki_baselines.py ├── suzuki_from_arom_USPTO_parsed_het.txt ├── suzuki_from_arom_USPTO_parsed_homo.txt ├── suzuki_pytorch_dataset.py ├── suzuki_splits.py ├── suzuki_yield_mpnn.py ├── suzuki_yield_prediction.py └── yieldbert │ └── yieldbert_test.py └── toxicity ├── TDC_baseline.py ├── data ├── TDC_toxicity_test.pickle ├── TDC_toxicity_train.pickle ├── TDC_toxicity_val.pickle └── new_compounds_for_testing_TDC.pickle ├── mpnn_toxicity.py ├── predict_toxicity.py └── pytorch_toxicity.py /LICENSE: -------------------------------------------------------------------------------- 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