├── .gitignore ├── Readme.md ├── clof_environment.yml ├── confgen ├── confgf │ ├── __init__.py │ ├── dataset │ │ ├── __init__.py │ │ └── dataset.py │ ├── layers │ │ ├── __init__.py │ │ ├── clofnet.py │ │ ├── common.py │ │ ├── gat.py │ │ └── gin.py │ ├── models │ │ ├── __init__.py │ │ └── scorenet.py │ ├── runner │ │ ├── __init__.py │ │ └── clofnet_runner.py │ └── utils │ │ ├── __init__.py │ │ ├── chem.py │ │ ├── distgeom.py │ │ ├── evaluation.py │ │ ├── torch.py │ │ └── transforms.py ├── config │ ├── drugs_clofnet.yml │ └── qm9_clofnet.yml └── script │ ├── gen.py │ ├── get_rdkit_results.py │ ├── get_task1_results.py │ ├── get_task2_results.py │ ├── process_GEOM_dataset.py │ ├── process_iso17_dataset.py │ └── train.py ├── main_newtonian.py ├── models └── gcl.py └── newtonian ├── __init__.py ├── clof.py ├── dataloader.py ├── dataset ├── generate_dataset.py ├── script.sh └── synthetic_sim.py ├── dataset4newton.py ├── egnn.py ├── gnn.py └── layers.py /.gitignore: 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