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Refactor to use arrow #45

Merged
merged 40 commits into from
Aug 9, 2023
Merged

Refactor to use arrow #45

merged 40 commits into from
Aug 9, 2023

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lilyminium
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@lilyminium lilyminium commented Jul 19, 2023 •
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Changes made in this Pull Request:

  • This refactor is largely inspired by changes at https:/SimonBoothroyd/nagl
  • MoleculeStore is removed in favour of agnostic [py]Arrow datasets
  • the GNNModel has been split from the training functions of the now TrainingGNNModel
  • the GNNModel and TrainingGNNModel are configured fromConfig objects now where the model architecture, layers etc are much more specific and defined
  • Objectives can incorporate multiple targets and different loss metrics
  • Label functions added for ESP/dipoles

PR Checklist

  • Tests?
  • Docs?
  • CHANGELOG updated?
  • Issue raised/referenced?

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codecov-commenter commented Jul 19, 2023 •
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Codecov Report

Merging #45 (ab02895) into main (f900938) will decrease coverage by 2.97%.
The diff coverage is 71.36%.

Additional details and impacted files

@lilyminium lilyminium marked this pull request as ready for review August 8, 2023 08:06
@lilyminium lilyminium merged commit b7696d8 into main Aug 9, 2023
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@lilyminium lilyminium deleted the sqlite-to-pyarrow branch August 9, 2023 04:42
This was referenced Aug 9, 2023
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