Comments (2)
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).
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Hi @mhellstr ,
That would be something you'd implement as a custom loss function, see here:
https://github.com/mir-group/nequip-example-extension
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
)
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