├── .gitignore ├── ACKNOWLEDGEMENTS.md ├── CODE_OF_CONDUCT.md ├── CONTRIBUTING.md ├── LICENSE ├── README.md ├── assets ├── mcf.png ├── traj_drugs.gif └── traj_xl.gif ├── configs ├── __init__.py ├── base_config.py ├── drugs_pio.yaml ├── qm9_pio.yaml ├── test_drugs.yaml └── test_qm9.yaml ├── datasets ├── __init__.py ├── geom_drugs.py ├── geom_qm9.py └── geom_xl.py ├── environment ├── requirements.txt └── setup.sh ├── models ├── __init__.py ├── _dpfmetrics.py ├── architectures.py ├── mcf.py ├── perceiver_layers.py ├── perceiver_nets.py └── pos_embed.py ├── process_data.py ├── test_mcf.py ├── train_mcf.py ├── utils ├── __init__.py ├── lr_scheduler.py ├── metrics.py ├── modelrunner.py └── utils.py └── vis.ipynb /.gitignore: -------------------------------------------------------------------------------- 1 | data 2 | artifacts 3 | ckpts 4 | logs 5 | *__pycache__ -------------------------------------------------------------------------------- /ACKNOWLEDGEMENTS.md: 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