├── .gitignore ├── Adaptive-MPO ├── Task1_Adaptive_MPO_HITL.py ├── adapt-mpo.yml ├── data │ └── best_matching_params_modifiedQED_config.json ├── scripts │ ├── REINVENTconfig.py │ ├── acquisition.py │ ├── evaluation.py │ ├── lowSlogPQED.py │ └── write.py └── usermodel_doublesigmoid.stan ├── Chemists-Component ├── Task2_Chemists_Component.ipynb ├── acquisition.py ├── cc_env_hitl.yml ├── cc_env_reinvent.yml ├── data │ ├── drd2.pkl │ ├── drd2_regression.test.csv │ └── drd2_regression.train.csv ├── evaluate_results_Task2.ipynb ├── kernels.py ├── load_data.py ├── models.py ├── molecular_features.py ├── query.py └── write.py ├── LICENSE └── README.md /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/MolecularAI/reinvent-hitl/HEAD/.gitignore -------------------------------------------------------------------------------- /Adaptive-MPO/Task1_Adaptive_MPO_HITL.py: 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