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Linux-cpp-lisp
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馃専 [FEATURE] Masking out some labels (constrained atoms)
馃専 [FEATURE] Masking out some labels (e.g. constrained atoms)
Feb 21, 2023
A related feature request would be to set custom weights per force component (e.g. as additional columns in an ASE .xyz dataset).
If I have structures where some atoms have very large forces I do not really care how accurate the trained model is on those large forces, only that they are "large", so it would be great to be able to give them a much smaller weight in the loss function.
This would be useful for example when adding short interatomic distances, or when breaking chemical bonds (i.e. far from equilibrium).
You could either make a custom loss that directly depends on the force magnitude, or you could take a force_weights (or whatever) key from the data and use that to reweight the loss value. (In the second case, you'd just need to include the force_weights in the dataset as a custom field with include_keys)
BETA implemention on
masks
: https://github.com/mir-group/nequip/tree/masks/examples/mask_labelsSee #240 for more discussion.
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