Add regularization features#79
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lilyminium merged 10 commits intoopenforcefield:mainfrom Feb 13, 2026
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Test was failing as expected bond energy component was missing due to the presence of H-bond constraints in the force field.
jthorton
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Jan 27, 2026
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LGTM the tests look good, it would be great if coverage was working to know if anything was missed though!
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Thanks Josh! Yes, don't think I have permissions to fix this though (thanks for raising the issue). I've checked coverage locally, and everything inside |
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Just closing and re-opening to kick CI, since it looks like that never ran. |
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Thanks Lily. Merging in #78 to get the CI running. |
lilyminium
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Feb 12, 2026
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lilyminium
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LGTM, at some point it would be good generate some tutorials/docs on how to use this, but not in scope atm. Just one question about Interchange!
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Thanks Finlay! |
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Description
This adds optional regularization information to AttributeConfig and Trainable. Specifically,
AttributeConfiggets:and
Trainablegetsregularized_idxs(where the idxs are within thevaluesreturned byto_values) andregularization_weightsproperties, which allow you to apply regularization with e.g.Status