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Improve additive models #427

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Improve additive models #427

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@frostedoyster frostedoyster commented Dec 14, 2024 •
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Improves the additive models and closes #355. In particular:

  • Fixes some device issues for ZBL
  • Makes sure that all architectures fit compositions after ZBL is removed
  • Makes sure everything works with distributed training
  • Fixes the interaction between additive models and LLPR ensembles

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--427.org.readthedocs.build/en/427/

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 and others added 22 commits November 20, 2024 20:31
@frostedoyster
Update old tests
8296733
@frostedoyster
Docs and new tests
3a66aa9
@frostedoyster
Merge branch 'main' into adapt-models
f598aab
@frostedoyster
Fix docs
23a99fc
@frostedoyster
Make composition restart-proof (continue, fine-tune, transfer learning)
d35fd1b
@frostedoyster
Add scale to logger
7754e6d
@frostedoyster
Turn old warning into error
59e3363
@frostedoyster
Merge branch 'adapt-models' into nanopet
e6993e4
@frostedoyster
Scaler class
d4c59b6
@frostedoyster
Add to documentation
7d2c940
@frostedoyster
num_properties -> num_subtargets
d46ca0f
@frostedoyster
Merge branch 'nanopet' into heads-and-utils
b137a4a
@frostedoyster
Merge branch 'heads-and-utils' into scaler
5dbc9ed
@frostedoyster
Tests
40ef3ad
@frostedoyster
Fix distributed
09bc09b
@frostedoyster
Merge branch 'heads-and-utils' into scaler
eb200b5
@frostedoyster
Merge branch 'main' into scaler
0d91421
@frostedoyster
Fix stuff
2f8ed7e
@frostedoyster
Merge branch 'main' into scaler
53566b8
@frostedoyster
Improve additive models
d476ff3
@frostedoyster
Fix interaction of ZBL and scaler on GPU
d3bb736
@frostedoyster
Change fitting order of composition and ZBL
9277267
@frostedoyster frostedoyster marked this pull request as ready for review December 15, 2024 07:30
Base automatically changed from scaler to main December 16, 2024 14:16
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@DavideTisi DavideTisi Awaiting requested review from DavideTisi DavideTisi is a code owner

@abmazitov abmazitov Awaiting requested review from abmazitov abmazitov is a code owner

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