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Commits on Mar 18, 2026

• Bump `nvalchemiops==0.3.0` (#157)

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  vsimkus

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  a5f1a38

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Commits on Mar 17, 2026

• Fix enable/disable stress in `finetune.py` (#155)

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  vsimkus

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  d839657

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Commits on Mar 15, 2026

• Reimplement from_ase_atoms_list with parallel Alchemi-based graph construction (#154)

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  zdcao121

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  vsimkus

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Commits on Mar 11, 2026

• Added dftd3_parameters.pt to the package (#151)

  vsimkus

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  12fd31d

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Commits on Mar 5, 2026

• Enable stress prediction for orb-v3-conservative-omol (#150)

  timduignan

  authored
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Commits on Mar 4, 2026

• clean: bye bye statedict (#147)

  CompRhys

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  d7aa220

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Commits on Feb 17, 2026

• Fix custom ref energies shape (#146)

  vsimkus

  authored
  1b7b785

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• Alchemiops KNN+D3, TorchSim, Refactor (#143)

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  vsimkus

  authored
  d5afa35

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Commits on Jan 30, 2026

• Make wandb optional in finetune.py (#140)

  vsimkus

  authored
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Commits on Jan 9, 2026

• more info in Error message ChargeSpinConditioner (#141)

  thomasloux

  authored
  5075166

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Commits on Jan 7, 2026

• Enhanced finetune.py with custom loss weights and reference energies (#133)

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  timduignan

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  69277a6

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Commits on Nov 6, 2025

• Highlight in MODELS.md that OrbMol models are for non-periodic systems only (#126)

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  vsimkus

  and

  timduignan

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  6ac855d

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Commits on Oct 20, 2025

• Use pypi instead of nvidia repo for cuml (#129)

  vsimkus

  authored
  5a6ba14

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Commits on Aug 26, 2025

• Orbmol fixes clean (#122)

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  timduignan

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  4c3bbdd

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• use proper defaults (#121)

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  benrhodes26

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  ben rhodes

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Commits on Aug 21, 2025

• Omol models (#120)

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  benrhodes26

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  ben rhodes

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• Fix aggregate nodes when last batch in a graph has no edges/nodes (#119)

  vsimkus

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  25185e8

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Commits on Jul 29, 2025

• Add r_max as argument to get_radius with default 6A. (#115)

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  ameya98

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Commits on Jul 21, 2025

• correct_read_me_docs: docs: Update README.md (#100)

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  evansdoe

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  2323704

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• Fix conservative model loading for finetuning (#112)

  vsimkus

  authored
  c0b8336

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Commits on Jul 8, 2025

• Update NaCl examples to use orb-v3 and streamline dependencies (#106)

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  timduignan

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  520a2a8

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Commits on Apr 30, 2025

• update publishing mechanism to not use poetry (#94)

  DeNeutoy

  authored
  718f329

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Commits on Apr 29, 2025

• Fix cuML OOM issue (#93)

  vsimkus

  authored
  dad9b14

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Commits on Apr 28, 2025

• force fp64 in brute force edge construction (#91)

  DeNeutoy

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Commits on Apr 24, 2025

• don't squash singleton dims in calc (#89)

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  DeNeutoy

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  c87438b

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Commits on Apr 14, 2025

• Docker image (#86)

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  3 peopleauthored
  a9c8c81

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• fix missing model url (#85)

  DeNeutoy

  authored
  3530472

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• add readme example for confidences (#84)

  DeNeutoy

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  b62d576

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Commits on Apr 10, 2025

• Featurization fixes and a speed benchmarking script (#81)

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  benrhodes26

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  ben rhodes

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  2079db2

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Commits on Apr 9, 2025

• Pinned dm-tree package due to MacOS compilation issues (#78)

  vsimkus

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  b68f12a

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• Update readme (#77)

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  benrhodes26

  and

  ben rhodes

  authored
  79769de

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Commits on Apr 8, 2025

• Fix calculator naming for conservative models with no direct heads (#76)

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  DeNeutoy

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  ea303c4

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• update readme for v3 (#75)

  DeNeutoy

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  3753705

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Commits on Apr 6, 2025

• Switch from GraphRegressor to DirectForcefieldRegressor (#74)

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Commits on Mar 20, 2025

• Update v3 cuml (#70)

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  DeNeutoy

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  vsimkus

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  637a98d

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