├── .gitignore ├── LICENSE ├── MolEvol ├── common │ ├── __init__.py │ ├── eval.py │ ├── fingerprint.py │ ├── parse_args.py │ ├── properties.py │ └── utils.py ├── eval.py ├── explainer │ ├── explain.py │ └── utils.py ├── graph_completion_model │ ├── AtomVGNN_MolEvol.py │ ├── AtomVGNN_utils.py │ ├── __init__.py │ ├── decoder_MolEvol.py │ └── finetune.py ├── local_search │ ├── __init__.py │ └── local_searcher_explain.py └── main.py ├── README.md ├── figures ├── explainer.png └── overview.png ├── rationaleRL └── requirements.txt /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/binghong-ml/MolEvol/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/binghong-ml/MolEvol/HEAD/LICENSE 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