├── .gitignore ├── README.md ├── dmpnn_xgboost ├── Dockerfile ├── LICENSE.txt ├── __init__.py ├── chemprop │ ├── __init__.py │ ├── args.py │ ├── data │ │ ├── __init__.py │ │ ├── data.py │ │ ├── scaffold.py │ │ ├── scaler.py │ │ └── utils.py │ ├── features │ │ ├── __init__.py │ │ ├── features_generators.py │ │ ├── featurization.py │ │ └── utils.py │ ├── models │ │ ├── __init__.py │ │ ├── model.py │ │ └── mpn.py │ ├── nn_utils.py │ ├── sklearn_predict.py │ ├── sklearn_train.py │ ├── train │ │ ├── __init__.py │ │ ├── cross_validate.py │ │ ├── cross_validate_old.py │ │ ├── dmpnn_xgboost.py │ │ ├── evaluate.py │ │ ├── make_predictions.py │ │ ├── one_fold_feature.py │ │ ├── predict.py │ │ ├── run_training.py │ │ └── train.py │ └── utils.py ├── data_deal.py ├── hyperparameter_optimization.py ├── interpret.py ├── molnet_benchmark │ ├── molnet_random_bace_c │ │ ├── seed0 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed1 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed2 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed3 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ └── seed4 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ ├── molnet_random_bbbp_c │ │ ├── seed0 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed1 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed2 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed3 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ └── seed4 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ ├── molnet_random_clintox_c │ │ ├── seed1 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed2 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed3 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed4 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ └── seed5 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ ├── molnet_random_delaney_ESOL_r │ │ ├── seed0 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed1 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed2 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed3 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ └── seed4 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ ├── molnet_random_hiv_c │ │ ├── seed0 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed1 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed2 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed3 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ └── seed4 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ ├── molnet_random_lipo_r │ │ ├── seed0 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed1 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed2 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed3 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ └── seed4 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ ├── molnet_random_sampl_freesolv_r │ │ ├── seed0 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed1 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed2 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed3 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ └── seed4 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ ├── molnet_random_sider_c │ │ ├── seed1 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed2 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed3 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed4 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ └── seed5 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ ├── molnet_random_tox21_c │ │ ├── seed1 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed2 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed3 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ ├── seed4 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ │ └── seed5 │ │ │ ├── test.csv │ │ │ ├── train.csv │ │ │ └── val.csv │ └── molnet_random_toxcast_c │ │ ├── seed1 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ │ ├── seed2 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ │ ├── seed3 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ │ ├── seed4 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ │ └── seed5 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv ├── morgan_feature.py ├── predict.py ├── scripts │ ├── aggregate_results.py │ ├── aggregate_results_by_dataset.py │ ├── avg_dups.py │ ├── check_hyperopt.py │ ├── class_balance.py │ ├── create_crossval_index_files.py │ ├── create_crossval_splits.py │ ├── examine_split_balance.py │ ├── find_similar_mols.py │ ├── lsc_to_our_format.py │ ├── overlap.py │ ├── sanitize.py │ ├── save_features.py │ ├── similarity.py │ ├── split_data.py │ ├── tsne.py │ ├── welchs.py │ └── wilcoxon_significance.py ├── setup.cfg ├── setup.py ├── sklearn_predict.py ├── sklearn_train.py ├── train.py └── web │ ├── app │ ├── __init__.py │ ├── db.py │ ├── schema.sql │ ├── static │ │ ├── images │ │ │ ├── message_passing.png │ │ │ ├── web_predict.png │ │ │ └── web_train.png │ │ ├── jsme │ │ │ ├── .directory │ │ │ ├── JME_to_JSME.html │ │ │ ├── JME_to_JSME_simple.html │ │ │ ├── JSME.html │ │ │ ├── JSME_SVG.html │ │ │ ├── JSME_atom_highlight_demo.html │ │ │ ├── JSME_autoresize.html │ │ │ ├── JSME_callback_and_star.html │ │ │ ├── JSME_chemical_resolver_demo.html │ │ │ ├── JSME_depict.html │ │ │ ├── JSME_depict_action.html │ │ │ ├── JSME_depict_action_callback.html │ │ │ ├── JSME_depict_edit_toggle.html │ │ │ ├── JSME_depict_smiles.html │ │ │ ├── JSME_dnd_demo.html │ │ │ ├── JSME_editor_plus_SVG.html │ │ │ ├── JSME_hidden.html │ │ │ ├── JSME_minimal.html │ │ │ ├── JSME_minimal2.html │ │ │ ├── JSME_minimal3.html │ │ │ ├── JSME_parent_and_metabolites.html │ │ │ ├── JSME_resize.html │ │ │ ├── JSME_smiles_atom_highlight.html │ │ │ ├── JSME_template.html │ │ │ ├── JSME_test.html │ │ │ ├── api_javadoc │ │ │ │ ├── allclasses-frame.html │ │ │ │ ├── allclasses-noframe.html │ │ │ │ ├── constant-values.html │ │ │ │ ├── deprecated-list.html │ │ │ │ ├── export │ │ │ │ │ └── client │ │ │ │ │ │ ├── JSME.html │ │ │ │ │ │ ├── Utils.html │ │ │ │ │ │ ├── package-frame.html │ │ │ │ │ │ ├── package-summary.html │ │ │ │ │ │ └── package-tree.html │ │ │ │ ├── help-doc.html │ │ │ │ ├── index-all.html │ │ │ │ ├── index.html │ │ │ │ ├── overview-tree.html │ │ │ │ ├── package-list │ │ │ │ ├── script.js │ │ │ │ └── stylesheet.css │ │ │ ├── bootstrap.css │ │ │ ├── bootstrap.html │ │ │ ├── doc.css │ │ │ ├── doc.html │ │ │ ├── index.html │ │ │ ├── jme_examples │ │ │ │ ├── jme_example1.html │ │ │ │ ├── jme_example2.html │ │ │ │ ├── jme_example3.html │ │ │ │ ├── jme_example4.html │ │ │ │ └── jme_window.html │ │ │ ├── jsme │ │ │ │ ├── 222ADBFEC322C2723C6ED2C4FB31B217.cache.js │ │ │ │ ├── 293DFEFA807A962F28C09E358B34A434.cache.js │ │ │ │ ├── 396F806CD63ABD414BFBB9D57429F05B.cache.png │ │ │ │ ├── 40BAF81124143A595056A9CCA0E9DBBA.cache.png │ │ │ │ ├── 4841BDE9DC293BA35F7762B4D8EFD236.cache.png │ │ │ │ ├── 61B683D3493CAED438D5743A0404863D.cache.js │ │ │ │ ├── 6ABB8447ACAB1353A478923AC9C0550B.cache.js │ │ │ │ ├── 7A65B607B90DE29D7EA26AA83BF69D4F.cache.js │ │ │ │ ├── 8816D61E367E34DBCFA53666849E21D8.cache.js │ │ │ │ ├── 8BDB7ED57B756F8D50277056A0D59DA8.cache.js │ │ │ │ ├── 96E40B969193BD74B8A621486920E79C.cache.js │ │ │ │ ├── A2384E54F71557BAEA414A43D47F17EA.cache.js │ │ │ │ ├── A6DBDE07E3A8F66E8959A4F32505E16B.cache.png │ │ │ │ ├── C8A71BD2E1367E9BB43A1B9C25871BEE.cache.js │ │ │ │ ├── C9EEF554958AACEE6A060F620375E4FA.cache.js │ │ │ │ ├── D4DF9EC9DD21B943E35F3D5696D5D2A1.cache.js │ │ │ │ ├── D9A64F1634E29088B910B3E0D4621E49.cache.js │ │ │ │ ├── DF7764EEC1903CD03C9545B354D8D8E4.cache.png │ │ │ │ ├── clear.cache.gif │ │ │ │ ├── compilation-mappings.txt │ │ │ │ ├── deferredjs │ │ │ │ │ ├── 222ADBFEC322C2723C6ED2C4FB31B217 │ │ │ │ │ │ ├── 1.cache.js │ │ │ │ │ │ ├── 2.cache.js │ │ │ │ │ │ ├── 3.cache.js │ │ │ │ │ │ ├── 4.cache.js │ │ │ │ │ │ ├── 5.cache.js │ │ │ │ │ │ ├── 6.cache.js │ │ │ │ │ │ ├── 7.cache.js │ │ │ │ │ │ ├── 8.cache.js │ │ │ │ │ │ └── 9.cache.js │ │ │ │ │ ├── 293DFEFA807A962F28C09E358B34A434 │ │ │ │ │ │ ├── 1.cache.js │ │ │ │ │ │ ├── 2.cache.js │ │ │ │ │ │ ├── 3.cache.js │ │ │ │ │ │ ├── 4.cache.js │ │ │ │ │ │ ├── 5.cache.js │ │ │ │ │ │ ├── 6.cache.js │ │ │ │ │ │ ├── 7.cache.js │ │ │ │ │ │ ├── 8.cache.js │ │ │ │ │ │ └── 9.cache.js │ │ │ │ │ ├── 61B683D3493CAED438D5743A0404863D │ │ │ │ │ │ ├── 1.cache.js │ │ │ │ │ │ ├── 2.cache.js │ │ │ │ │ │ ├── 3.cache.js │ │ │ │ │ │ ├── 4.cache.js │ │ │ │ │ │ ├── 5.cache.js │ │ │ │ │ │ ├── 6.cache.js │ │ │ │ │ │ ├── 7.cache.js │ │ │ │ │ │ ├── 8.cache.js │ │ │ │ │ │ └── 9.cache.js │ │ │ │ │ ├── 6ABB8447ACAB1353A478923AC9C0550B │ │ │ │ │ │ ├── 1.cache.js │ │ │ │ │ │ ├── 2.cache.js │ │ │ │ │ │ ├── 3.cache.js │ │ │ │ │ │ ├── 4.cache.js │ │ │ │ │ │ ├── 5.cache.js │ │ │ │ │ │ ├── 6.cache.js │ │ │ │ │ │ ├── 7.cache.js │ │ │ │ │ │ ├── 8.cache.js │ │ │ │ │ │ └── 9.cache.js │ │ │ │ │ ├── 7A65B607B90DE29D7EA26AA83BF69D4F │ │ │ │ │ │ ├── 1.cache.js │ │ │ │ │ │ ├── 2.cache.js │ │ │ │ │ │ ├── 3.cache.js │ │ │ │ │ │ ├── 4.cache.js │ │ │ │ │ │ ├── 5.cache.js │ │ │ │ │ │ ├── 6.cache.js │ │ │ │ │ │ ├── 7.cache.js │ │ │ │ │ │ ├── 8.cache.js │ │ │ │ │ │ └── 9.cache.js │ │ │ │ │ ├── 8816D61E367E34DBCFA53666849E21D8 │ │ │ │ │ │ ├── 1.cache.js │ │ │ │ │ │ ├── 2.cache.js │ │ │ │ │ │ ├── 3.cache.js │ │ │ │ │ │ ├── 4.cache.js │ │ │ │ │ │ ├── 5.cache.js │ │ │ │ │ │ ├── 6.cache.js │ │ │ │ │ │ ├── 7.cache.js │ │ │ │ │ │ ├── 8.cache.js │ │ │ │ │ │ └── 9.cache.js │ │ │ │ │ ├── 8BDB7ED57B756F8D50277056A0D59DA8 │ │ │ │ │ │ ├── 1.cache.js │ │ │ │ │ │ ├── 2.cache.js │ │ │ │ │ │ ├── 3.cache.js │ │ │ │ │ │ ├── 4.cache.js │ │ │ │ │ │ ├── 5.cache.js │ │ │ │ │ │ ├── 6.cache.js │ │ │ │ │ │ ├── 7.cache.js │ │ │ │ │ │ ├── 8.cache.js │ │ │ │ │ │ └── 9.cache.js │ │ │ │ │ ├── A2384E54F71557BAEA414A43D47F17EA │ │ │ │ │ │ ├── 1.cache.js │ │ │ │ │ │ ├── 2.cache.js │ │ │ │ │ │ ├── 3.cache.js │ │ │ │ │ │ ├── 4.cache.js │ │ │ │ │ │ ├── 5.cache.js │ │ │ │ │ │ ├── 6.cache.js │ │ │ │ │ │ ├── 7.cache.js │ │ │ │ │ │ ├── 8.cache.js │ │ │ │ │ │ └── 9.cache.js │ │ │ │ │ ├── C8A71BD2E1367E9BB43A1B9C25871BEE │ │ │ │ │ │ ├── 1.cache.js │ │ │ │ │ │ ├── 2.cache.js │ │ │ │ │ │ ├── 3.cache.js │ │ │ │ │ │ ├── 4.cache.js │ │ │ │ │ │ ├── 5.cache.js │ │ │ │ │ │ ├── 6.cache.js │ │ │ │ │ │ ├── 7.cache.js │ │ │ │ │ │ ├── 8.cache.js │ │ │ │ │ │ └── 9.cache.js │ │ │ │ │ ├── C9EEF554958AACEE6A060F620375E4FA │ │ │ │ │ │ ├── 1.cache.js │ │ │ │ │ │ ├── 2.cache.js │ │ │ │ │ │ ├── 3.cache.js │ │ │ │ │ │ ├── 4.cache.js │ │ │ │ │ │ ├── 5.cache.js │ │ │ │ │ │ ├── 6.cache.js │ │ │ │ │ │ ├── 7.cache.js │ │ │ │ │ │ ├── 8.cache.js │ │ │ │ │ │ └── 9.cache.js │ │ │ │ │ ├── D4DF9EC9DD21B943E35F3D5696D5D2A1 │ │ │ │ │ │ ├── 1.cache.js │ │ │ │ │ │ ├── 2.cache.js │ │ │ │ │ │ ├── 3.cache.js │ │ │ │ │ │ ├── 4.cache.js │ │ │ │ │ │ ├── 5.cache.js │ │ │ │ │ │ ├── 6.cache.js │ │ │ │ │ │ ├── 7.cache.js │ │ │ │ │ │ ├── 8.cache.js │ │ │ │ │ │ └── 9.cache.js │ │ │ │ │ └── D9A64F1634E29088B910B3E0D4621E49 │ │ │ │ │ │ ├── 1.cache.js │ │ │ │ │ │ ├── 2.cache.js │ │ │ │ │ │ ├── 3.cache.js │ │ │ │ │ │ ├── 4.cache.js │ │ │ │ │ │ ├── 5.cache.js │ │ │ │ │ │ ├── 6.cache.js │ │ │ │ │ │ ├── 7.cache.js │ │ │ │ │ │ ├── 8.cache.js │ │ │ │ │ │ └── 9.cache.js │ │ │ │ ├── gwt │ │ │ │ │ └── chrome │ │ │ │ │ │ ├── chrome.css │ │ │ │ │ │ ├── chrome_rtl.css │ │ │ │ │ │ ├── images │ │ │ │ │ │ ├── button │ │ │ │ │ │ │ ├── menu-button-arrow-disabled.png │ │ │ │ │ │ │ ├── menu-button-arrow.png │ │ │ │ │ │ │ ├── split-button-arrow-active.png │ │ │ │ │ │ │ ├── split-button-arrow-disabled.png │ │ │ │ │ │ │ ├── split-button-arrow-focus.png │ │ │ │ │ │ │ ├── split-button-arrow-hover.png │ │ │ │ │ │ │ └── split-button-arrow.png │ │ │ │ │ │ ├── combobox │ │ │ │ │ │ │ ├── arrow-down-disabled.png │ │ │ │ │ │ │ ├── arrow-down.png │ │ │ │ │ │ │ ├── ellipsis-disabled.png │ │ │ │ │ │ │ └── ellipsis.png │ │ │ │ │ │ ├── corner.png │ │ │ │ │ │ ├── corner_ie6.png │ │ │ │ │ │ ├── fastree │ │ │ │ │ │ │ ├── selectionBar.gif │ │ │ │ │ │ │ ├── treeClosed.gif │ │ │ │ │ │ │ ├── treeLoading.gif │ │ │ │ │ │ │ └── treeOpen.gif │ │ │ │ │ │ ├── glasspanel │ │ │ │ │ │ │ └── blue_ridge.png │ │ │ │ │ │ ├── hborder.png │ │ │ │ │ │ ├── hborder_ie6.png │ │ │ │ │ │ ├── ie6 │ │ │ │ │ │ │ ├── corner_dialog_topleft.png │ │ │ │ │ │ │ ├── corner_dialog_topright.png │ │ │ │ │ │ │ ├── hborder_blue_shadow.png │ │ │ │ │ │ │ ├── hborder_gray_shadow.png │ │ │ │ │ │ │ ├── vborder_blue_shadow.png │ │ │ │ │ │ │ └── vborder_gray_shadow.png │ │ │ │ │ │ ├── scrolltable │ │ │ │ │ │ │ └── bg_header_gradient.gif │ │ │ │ │ │ ├── splitPanelThumb.png │ │ │ │ │ │ ├── valuespinner │ │ │ │ │ │ │ └── bg_textbox.png │ │ │ │ │ │ ├── vborder.png │ │ │ │ │ │ └── vborder_ie6.png │ │ │ │ │ │ ├── mosaic.css │ │ │ │ │ │ └── mosaic_rtl.css │ │ │ │ ├── jsa.css │ │ │ │ ├── jsme.devmode.js │ │ │ │ └── jsme.nocache.js │ │ │ ├── license.txt │ │ │ ├── release_notes.txt │ │ │ └── test_depict_many_smiles_in_table.html │ │ └── stylesheets │ │ │ └── style.css │ ├── templates │ │ ├── checkpoints.html │ │ ├── create_user.html │ │ ├── data.html │ │ ├── home.html │ │ ├── layout.html │ │ ├── macros.html │ │ ├── predict.html │ │ └── train.html │ └── views.py │ ├── config.py │ ├── run.py │ └── wsgi.py ├── environment.yml └── gcn_ggnn_xgboost ├── benchmark_molnet ├── molnet_random_bace_c │ ├── seed0 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed1 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed2 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed3 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ └── seed4 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv ├── molnet_random_bbbp_c │ ├── seed0 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed1 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed2 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed3 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ └── seed4 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv ├── molnet_random_clintox_c │ ├── seed1 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed2 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed3 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed4 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ └── seed5 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv ├── molnet_random_delaney_ESOL_r │ ├── seed0 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed1 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed2 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed3 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ └── seed4 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv ├── molnet_random_hiv_c │ ├── seed0 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed1 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed2 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed3 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ └── seed4 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv ├── molnet_random_lipo_r │ ├── seed0 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed1 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed2 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed3 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ └── seed4 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv ├── molnet_random_sampl_freesolv_r │ ├── seed0 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed1 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed2 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed3 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ └── seed4 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv ├── molnet_random_sider_c │ ├── seed1 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed2 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed3 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed4 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ └── seed5 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv ├── molnet_random_tox21_c │ ├── seed1 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed2 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed3 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ ├── seed4 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv │ └── seed5 │ │ ├── test.csv │ │ ├── train.csv │ │ └── val.csv └── molnet_random_toxcast_c │ ├── seed1 │ ├── test.csv │ ├── train.csv │ └── val.csv │ ├── seed2 │ ├── test.csv │ ├── train.csv │ └── val.csv │ ├── seed3 │ ├── test.csv │ ├── train.csv │ └── val.csv │ ├── seed4 │ ├── test.csv │ ├── train.csv │ └── val.csv │ └── seed5 │ ├── test.csv │ ├── train.csv │ └── val.csv ├── data_deal.py ├── gcn_model ├── gcn_model.py ├── gcn_training.py ├── gcn_xgboost.py └── gcn_xgboost_scores.py ├── gcn_xgb_morgan.py ├── ggnn_model ├── ggnn_model.py └── ggnn_training.py ├── load_data_batch.py ├── loss ├── events.out.tfevents.1607592558.cxw-B85-HD3 ├── events.out.tfevents.1607593010.cxw-B85-HD3 ├── events.out.tfevents.1607593036.cxw-B85-HD3 ├── events.out.tfevents.1607593116.cxw-B85-HD3 ├── events.out.tfevents.1607593566.cxw-B85-HD3 ├── events.out.tfevents.1607593772.cxw-B85-HD3 ├── events.out.tfevents.1607593786.cxw-B85-HD3 ├── events.out.tfevents.1607593840.cxw-B85-HD3 ├── events.out.tfevents.1607594065.cxw-B85-HD3 ├── events.out.tfevents.1607596766.cxw-B85-HD3 ├── events.out.tfevents.1607597760.cxw-B85-HD3 ├── events.out.tfevents.1607656966.cxw-B85-HD3 ├── events.out.tfevents.1607671378.cxw-B85-HD3 └── events.out.tfevents.1607671486.cxw-B85-HD3 └── xgb_ggnn.py /.gitignore: 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