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Flexible property prediction heads #362

Merged
merged 61 commits into from
Dec 3, 2024
Merged

Flexible property prediction heads #362

merged 61 commits into from
Dec 3, 2024

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M-R-Schaefer
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@M-R-Schaefer M-R-Schaefer commented Nov 4, 2024

I have added property prediction heads to the EnergyModel.
These can predict per-atom or per-structure quantities with either l0, l1 or symmetric traceless l2 symmetry.

Further, I have added a LatentEwald module which gives us access to long range interactions. It requires a property head which predicts charges.

The datapipeline can now read in arbitrary properties from h5 files. The keywords in the loss function determine which properties are read.

other changes

  • slight cleanup of the dtype configs
  • moved atomistic model functionality directly into the energy model

@M-R-Schaefer M-R-Schaefer marked this pull request as ready for review November 28, 2024 21:17
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@PythonFZ PythonFZ left a comment

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Looks good - I left a few questions but no real requests for review. I think this can be merged but I have not tested it locally myself.

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@M-R-Schaefer M-R-Schaefer merged commit decd082 into main Dec 3, 2024
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@M-R-Schaefer M-R-Schaefer deleted the dtensor branch December 3, 2024 15:14
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2 participants