├── DTA_task ├── BayesianDTI │ ├── __init__.py │ ├── datahelper.py │ ├── model.py │ ├── predictor.py │ └── utils.py ├── check_conflict.py ├── data │ ├── README.md │ ├── davis │ │ ├── Y │ │ ├── drug-drug_similarities_2D.txt │ │ ├── drug-target_interaction_affinities_Kd__Davis_et_al.2011v1.txt │ │ ├── folds │ │ │ ├── test_fold_setting1.txt │ │ │ └── train_fold_setting1.txt │ │ ├── ligands_can.txt │ │ ├── ligands_iso.txt │ │ ├── proteins.txt │ │ └── target-target_similarities_WS.txt │ ├── kiba │ │ ├── Y │ │ ├── folds │ │ │ ├── test_fold_setting1.txt │ │ │ └── train_fold_setting1.txt │ │ ├── kiba_binding_affinity_v2.txt │ │ ├── kiba_target_sim.txt │ │ ├── ligands_can.txt │ │ ├── ligands_iso.txt │ │ ├── protein_edit_dist.npy │ │ └── proteins.txt │ ├── pubchem_detergent.csv │ └── pubchem_detergent_full.csv ├── test │ └── dti_model_best.model ├── train_evinet.py ├── train_evinet_bindingdb.py └── train_mc_bindingdb.py ├── LICENSE ├── README.md ├── UCI_exp ├── data │ ├── CASP.csv │ ├── concrete.csv │ ├── concrete_X.csv │ ├── concrete_Y.csv │ ├── energy_X.csv │ ├── energy_Y.csv │ ├── energy_Y2.csv │ ├── energy_efficiency.csv │ ├── kin8nm_X.csv │ ├── kin8nm_Y.csv │ ├── navel_X.csv │ ├── navel_Y.csv │ ├── navel_Y12.csv │ ├── power_X.csv │ ├── power_Y.csv │ ├── protein_X.csv │ ├── protein_Y.csv │ ├── wine_X.csv │ ├── wine_Y.csv │ ├── yacht_X.csv │ └── yacht_Y.csv ├── install_bayesopt.sh ├── run_uci_exp.sh ├── uci_exp_norm.py └── uciexp_nll │ ├── boston_pareto.json │ ├── concrete_pareto.json │ ├── energy_pareto.json │ ├── kin8nm_pareto.json │ ├── navel_pareto.json │ ├── power_pareto.json │ ├── protein_pareto.json │ ├── wine_pareto.json │ └── yacht_pareto.json ├── mtevi ├── __init__.py ├── __pycache__ │ └── utils.cpython-38.pyc ├── mtevi.py └── utils.py ├── pic ├── lipschitzMSE.png └── synthetic_experiment.png ├── requirements.txt └── synthetic_exp ├── .DS_Store ├── models.py ├── mtnet.png ├── synthetic_exp.py └── synthetic_result ├── evinet.png ├── gp_regression.png ├── 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