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Commits on Nov 4, 2026
- chnaged train_df to cnn_df and made split_holdout and externally accesible for cnn baseline
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Commits on Nov 3, 2026
- fixed validate_cnn config.py call
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  813bc6c
- initial implementation of cnn BE aug on embedding, and defualt cnn values now only in config.py
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Commits on Sep 3, 2026
- chore: bump version to 2.0.0
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- release v2:
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- cnn artifact, new data release downloads
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- artifact and example update
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Commits on Sep 1, 2026
- fixed test cp error
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- test update, data prep update, readme update
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- molecules excluded for cnn
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Commits on Aug 28, 2026
- improved evalution output and output files naming for cnn
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Commits on Aug 25, 2026
- N cumulated class re-introduced and option to inlcude dropped mols
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Commits on Aug 21, 2026
- tighten class defs for cnn with openbabel check
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Commits on Aug 12, 2026
- sidecar for normalization factor storing and more robust param searching
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Commits on Aug 11, 2026
- auger norm simplify and film size rm, other cleanups
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Commits on Aug 10, 2026
- cleaned auger norm, update cv output, updaten cnn configs
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Commits on Aug 7, 2026
- merge scheme and holdout bug fix
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- rm ignore
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- ws22 geom for soap/krr
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Commits on Jul 31, 2026
- misc updates
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Commits on Jul 22, 2026
- removed phys
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- pre phy removal and re-remove cat_feat
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Commits on Jul 21, 2026
- removed test trains plit from gnn utils, plotting for krr
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Commits on Jul 18, 2026
- data scan and pes result soap-krr
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- tidy soap-krr
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- soap krr comparison model in scripts
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Commits on Jul 15, 2026
- option to norm node features across dataset or graphs
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Commits on Jul 7, 2026
- z normed alpha and uw weight printout
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Commits on Jul 5, 2026
- updated model_id files names and data efficiencey scan
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Commits on Jul 2, 2026
- phys informed improvements and fixed carbon mapping for eval and
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Commits on Jul 1, 2026
- remove cebe only data prep script
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- removed auger-gnn stick from main for simpler publication code
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Commits on Jun 30, 2026
- fixed old cebe_augment variable
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  2d47559
- make sklearn import for shuffle lazy so minimal CI test doesnt need it
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  fca05c6
- merge auger-dev branch for recent auger gnn cnn devs
  afouda11
  committed
  fca9cee

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Commits on Nov 4, 2026

Commits on Nov 3, 2026

Commits on Sep 3, 2026

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Commits on Aug 25, 2026

Commits on Aug 21, 2026

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Commits on Aug 10, 2026

Commits on Aug 7, 2026

Commits on Jul 31, 2026

Commits on Jul 22, 2026

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Commits on Jul 18, 2026

Commits on Jul 15, 2026

Commits on Jul 7, 2026

Commits on Jul 5, 2026

Commits on Jul 2, 2026

Commits on Jul 1, 2026

Commits on Jun 30, 2026