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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Set units of `last-layer-features` to `unitless` #255

Closed frostedoyster closed 3 weeks ago

frostedoyster commented 3 weeks ago

The last-layer features have units of "", which however has the meaning of unknown units in metatensor and triggers some warnings upon wrapping of models in MetatensorAtomisticModel. This PR changes the units of the last-layer features to "unitless".

Contributor (creator of pull-request) checklist

[x] Tests updated (for new features and bugfixes)?

📚 Documentation preview 📚: https://metatrain--255.org.readthedocs.build/en/255/

frostedoyster commented 3 weeks ago

Difficult to say. The way we plan to use last-layer features with multi-headed models, the features are unitless and the units should belong to the weights of the last layer.

[With one-headed models one could see these features as having units and the weights of the last layer being unitless]