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Numerical instabilities in NativePET #562

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frostedoyster opened this issue Apr 25, 2025 · 1 comment
Open

Numerical instabilities in NativePET #562

frostedoyster opened this issue Apr 25, 2025 · 1 comment
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PET PET architecture Priority: Medium Important issues to address after high priority.

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@frostedoyster
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This was observed by @tulga-rdn when using it with long-range effects
@frostedoyster frostedoyster added PET PET architecture Priority: Medium Important issues to address after high priority. labels Apr 25, 2025
@tulga-rdn
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tulga-rdn commented Apr 29, 2025 •
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It seems that it is due to the metatrain infra (perhaps the composition model), not the specific model. I ran some experiments comparing energies of a molecule with varying degree of perturbation of the atoms. What I observed is:

  1. New metatrain PET/NativePET and nanoPET show the same energy for some rattled molecules. This behaviour disappears when I change the default dtype (base_precision) to float64.
  2. Old metatrain (commit a624a96) nanoPET does not show any "step-wise" energies with both float64 and float32

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