├── .gitignore ├── README.md ├── banner.svg ├── benchmarks ├── LICENSE ├── config.py ├── configs │ ├── __init__.py │ ├── model_1d.py │ ├── model_2d.py │ ├── model_3d.py │ ├── model_4d.py │ └── model_fp_rf.py ├── data │ ├── __init__.py │ ├── bde.py │ ├── drugs.py │ ├── ee.py │ └── kraken.py ├── happy_config │ ├── __init__.py │ ├── __main__.py │ ├── cli │ │ ├── __init__.py │ │ ├── app.py │ │ └── search_space.py │ ├── config_loader.py │ ├── param_tuning │ │ ├── __init__.py │ │ └── search_space.py │ └── typechecking │ │ ├── __init__.py │ │ ├── typecheck.py │ │ ├── typecheck_error.py │ │ ├── types.py │ │ └── utils.py ├── loaders │ ├── ensemble.py │ ├── features.py │ ├── multibatch.py │ ├── samplers.py │ └── utils.py ├── models │ ├── __init__.py │ ├── model_1d.py │ ├── model_2d.py │ ├── model_3d.py │ ├── model_4d.py │ ├── models_1d │ │ └── utils.py │ ├── models_2d │ │ ├── chemprop.py │ │ └── encoders.py │ └── models_3d │ │ ├── __init__.py │ │ ├── chiro.py │ │ ├── clofnet.py │ │ ├── dimenet.py │ │ ├── gemnet.py │ │ ├── layers │ │ ├── __init__.py │ │ ├── atom_update_block.py │ │ ├── base_layers.py │ │ ├── basis_layers.py │ │ ├── basis_utils.py │ │ ├── efficient.py │ │ ├── embedding_block.py │ │ ├── envelope.py │ │ ├── interaction_block_gemnet.py │ │ ├── radial_basis.py │ │ ├── scaling.py │ │ └── spherical_basis.py │ │ ├── leftnet.py │ │ ├── painn.py │ │ ├── schnet.py │ │ └── utils │ │ ├── __init__.py │ │ └── utils.py ├── params │ ├── chemprop.json │ ├── clofnet.json │ ├── dimenet++.json │ ├── gemnet.json │ ├── gin.json │ ├── gin_virtual_node.json │ ├── gps.json │ ├── leftnet.json │ ├── lstm.json │ ├── painn.json │ ├── schnet.json │ └── transformer.json ├── train_1d.py ├── train_2d.py ├── train_3d.py ├── train_ensemble.py ├── train_fp_rf.py └── utils │ └── early_stopping.py └── datasets ├── BDE └── README.md ├── Drugs └── README.md ├── EE └── README.md └── Kraken └── README.md /.gitignore: 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