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Finalize training procedure #31

Merged
merged 25 commits into from
Jan 24, 2024
Merged

Finalize training procedure #31

merged 25 commits into from
Jan 24, 2024

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frostedoyster
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@frostedoyster frostedoyster commented Jan 13, 2024 •
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This PR sets the training interface for the parsers.

  • The trainer now takes in ModelCapabilities, as well as a validation set, which is used for a rudimentary early stopping criterion.
  • The trainer fully supports gradients (untested)
  • Losses (training, validation) are now logged
  • Fixed some regression test reproducibility issues

📚 Documentation preview 📚: https://metatensor-models--31.org.readthedocs.build/en/31/

@frostedoyster frostedoyster changed the base branch from main to forces-virials January 13, 2024 14:39
Base automatically changed from forces-virials to main January 13, 2024 14:40
@frostedoyster frostedoyster marked this pull request as ready for review January 13, 2024 17:20
PicoCentauri
PicoCentauri reviewed Jan 15, 2024
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Minor comment on the name. We can get this in and I use this to finish the parsers today.

src/metatensor/models/soap_bpnn/train.py Outdated Show resolved Hide resolved
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One last thing. I know you do not like this and it is work but please try to put your functions also in the API documentation. Plus give context about the API. For people outside it is very hard to follow if we only have code...

@frostedoyster frostedoyster changed the base branch from main to arch_override_docs January 20, 2024 07:41
Base automatically changed from arch_override_docs to main January 20, 2024 19:54
PicoCentauri
PicoCentauri requested changes Jan 23, 2024
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Very cool. I left some comments but overall it looks very good. Can you also rebase against the main branch.

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Go for it!

@frostedoyster frostedoyster merged commit 50c5e36 into main Jan 24, 2024
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@frostedoyster frostedoyster deleted the finalize-training branch January 24, 2024 10:37
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@PicoCentauri PicoCentauri PicoCentauri approved these changes

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@frostedoyster @PicoCentauri