├── .gitignore ├── LICENSE ├── README.md ├── argparser.py ├── assets ├── fig_interpolation.png └── fig_optimization.png ├── data ├── download_data.py ├── relgcn_preprocessor.py ├── transform_qm9.py ├── transform_zinc250k.py ├── valid_idx_qm9.json └── valid_idx_zinc.json ├── generate.py ├── generate.sh ├── graph_nvp ├── __init__.py ├── hyperparams.py ├── models │ ├── __init__.py │ ├── coupling.py │ ├── mlp.py │ ├── model.py │ └── relgcn.py └── utils.py ├── optimize_property.py ├── requirements.txt ├── scripts ├── train_qm9.sh ├── train_qm9_chainermn.sh ├── train_zinc250k.sh └── train_zinc250k_chainermn.sh ├── train_model.py ├── train_model_chainermn.py └── utils ├── __init__.py ├── model_utils.py └── molecular_metrics.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/pfnet-research/graph-nvp/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: 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