Refactor CompositionModel
#555
Labels
Infrastructure: Miscellaneous
General infrastructure issues
Priority: Medium
Important issues to address after high priority.
The current implementation of
CompositionModel
is becoming problematic and difficult to extend with the widening use cases of targets. As such, a refactor ofCompositionModel
is needed to accommodate these and maintain/improve modularity.As discussed, the idea is to have a single
CompositionModel
class that dispatches the fitting procedure to different functions depending on the target type - such as global, per-atom, or per-pair quantities. This should to be a standalone module, but integrate with existing models in metatrain. The 'weights' of the model can be stored in a TensorMap, but properly registered as a buffer such that they are frozen during training but available in an exported model.Tagging those involved @frostedoyster @Luthaf @ppegolo @SanggyuChong. Please comment if I've missed something!
The text was updated successfully, but these errors were encountered: