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Allow spherical tensor targets for nanoPET #402

Merged
merged 174 commits into from
Dec 17, 2024
Merged

Allow spherical tensor targets for nanoPET #402

merged 174 commits into from
Dec 17, 2024

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frostedoyster
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@frostedoyster frostedoyster commented Nov 23, 2024 •
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Implements spherical targets for nanoPET

Contributor (creator of pull-request) checklist

  • Tests updated (for new features and bugfixes)?
  • Documentation updated (for new features)?
  • Issue referenced (for PRs that solve an issue)?

📚 Documentation preview 📚: https://metatrain--402.org.readthedocs.build/en/402/

frostedoyster and others added 30 commits July 12, 2024 11:57
@frostedoyster
Update to latest rascaline (#291)
98219fb
@frostedoyster
Remove consistency checks (except for tests)
d11c9e3
@frostedoyster
Merge branch 'main' into consistency-checks
166d15e
@frostedoyster
NanoPET
7fc1743
@frostedoyster
Use check_consistency in tests
65c1404
@frostedoyster
Implement selected_atoms
98ac770
@frostedoyster
Merge branch 'consistency-checks' into nanopet
2e757fd
@frostedoyster
Optimized training, there still seems to be a bug
2ae3da2
@frostedoyster
Fixed bug
836e3fc
@frostedoyster
Fix attention correctness
c0df552
@frostedoyster
Add test for consistent predictions with different padding
7931989
@frostedoyster
Update defaults
aa7b478
@frostedoyster
Merge branch 'main' into nanopet
67ffab6
@frostedoyster
Last-layer features for nanoPET
7223a95
@frostedoyster
Fix stuff
2cc92b8
@frostedoyster
More fixes
d25a340
@frostedoyster
More fixxxes
4d32bdb
@frostedoyster
Fix restart
606b9e2
@frostedoyster
Revert
28cd708
@frostedoyster
Fix bug in message passing
5539623
@frostedoyster
Fix bug
2269541
@frostedoyster
Merge branch 'main' into nanopet
3012917
@frostedoyster
Merge branch 'main' into nanopet
df4aba6
@frostedoyster
Normalize residual connections
61ca9ce
@frostedoyster
Fix torchscript issue
98aa9b4
@frostedoyster
Try to change the position encoder
72f0bcd
@frostedoyster
Remove torch hotfix
1cc2e1d
@frostedoyster
Upgrade to metatensor-torch 0.5.3
cdb1d3d
@frostedoyster
Merge branch 'metatensor-torch-0.5.3' into nanopet
06f88fc
@frostedoyster
Revert some changes to the encoder
293c7a6
@frostedoyster frostedoyster force-pushed the scaler branch 6 times, most recently from 2a2cbe6 to e985043 Compare December 13, 2024 07:37
@frostedoyster frostedoyster marked this pull request as ready for review December 13, 2024 12:04
Base automatically changed from scaler to main December 16, 2024 14:16
@frostedoyster frostedoyster force-pushed the nanopet-spherical branch 3 times, most recently from cadce3c to 3030068 Compare December 17, 2024 10:39
@frostedoyster frostedoyster merged commit 71d7ef5 into main Dec 17, 2024
13 of 14 checks passed
@frostedoyster frostedoyster deleted the nanopet-spherical branch December 17, 2024 11:41
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@MichelangeloDomina MichelangeloDomina MichelangeloDomina approved these changes

@abmazitov abmazitov Awaiting requested review from abmazitov

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@frostedoyster @MichelangeloDomina