lab-cosmo / metatrain

Training and evaluating machine learning models for atomistic systems.

https://lab-cosmo.github.io/metatrain/

BSD 3-Clause "New" or "Revised" License

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Add a general torch CompositionModel #280

Open PicoCentauri opened 6 days ago

PicoCentauri commented 6 days ago

Closes #269

Creates an API compatible torch.nn.Module for fitting and predicting compositions weights based on the calculate_composition_weights() function.

Currently, this is the bare implementation and before we include this in the other architectures, I would like to have some feedback.

Contributor (creator of pull-request) checklist

[ ] Tests updated (for new features and bugfixes)?
[ ] Documentation updated (for new features)?
[ ] Issue referenced (for PRs that solve an issue)?
[ ] Use in alchemical_model
[ ] Use in GAP
[ ] Use in SOAP-BPNN

📚 Documentation preview 📚: https://metatrain--280.org.readthedocs.build/en/280/