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Improve explosions in memory and time during inference #102

Merged
merged 15 commits into from
Apr 5, 2024
Merged

Improve explosions in memory and time during inference #102

merged 15 commits into from
Apr 5, 2024

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lilyminium
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@lilyminium lilyminium commented Apr 5, 2024 •
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Fixes #101

Changes made in this Pull Request:

  • Minor fussing around with dicts and tuples
  • Avoid using itertools.product to produce whole molecules instead of fragments
  • Avoid nested loops during masking of node/edges when DGL not present

PR Checklist

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

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codecov-commenter commented Apr 5, 2024 •
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Codecov Report

Merging #102 (fb239d6) into main (0a3a9c7) will decrease coverage by 14.70%.
The diff coverage is 91.80%.

Additional details and impacted files

@lilyminium lilyminium merged commit aeb9d3f into main Apr 5, 2024
75 checks passed
@lilyminium lilyminium deleted the tweak-resonance branch April 5, 2024 10:32
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Successfully merging this pull request may close these issues.

Very large molecules consume huge amounts of memory
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@lilyminium @codecov-commenter