Espaloma Versions Save

Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196

0.3.2

7 months ago

Note

This release updates espaloma to support the newest version (1.1.2) of DGL. There are no API breaking changes or updates to the espaloma model. We have attached espaloma-0.3.2.pt to this release for convince, but this model is identical to espaloma-0.3.1.pt. espaloma-latest.pt is also the same as espaloma-0.3.1.pt. Please see https://github.com/choderalab/espaloma/releases/tag/0.3.1 for more information about the espaloma 0.3.x family of models.

What's Changed

  • Support latest (1.1.2) DGL version

Bug fixes, packaging, and documentation updates

Full Changelog: https://github.com/choderalab/espaloma/compare/0.3.1...0.3.2

0.3.1

10 months ago

What's Changed

New Contributors

Full Changelog: https://github.com/choderalab/espaloma/compare/0.3.0...0.3.1

Model updates

  • Note that espaloma-0.3.0.pt is also deployed which is compatible with espaloma-0.3.1.pt. espaloma-0.3.0.pt was renamed to espaloma-0.3.1.ptto maintain consistency with the release version.
  • espaloma-0.3.1.pt (espaloma-0.3.0.pt) is a new espaloma model (see notes_for_espaloma-0.3.1.pdf for more details) with the improved features:
    • Trained with curated quantum chemical dataset covering small molecules, peptides, and nucleic acids, containing over 15,000 unique molecules and 1M conformations
    • Improved training strategy that uses both energies and forces, as well as L2 regularization to proper and improper torsion force constants to reduce the model complexity and variance
    • Restrict improper torsion multiplicity to n=1,2

Notes

  • espaloma-0.3.1.pt (espaloma-0.3.0.pt) was trained and created using a dev version (commit: 4c6155b) of v0.3.1 release based on openff-toolkit 0.10.6
  • A manuscript describing the complete fitting process and assessment is forthcoming
  • Please warn that v0.3.0 is no longer compatible with v0.3.1, and espaloma-0.3.1.pt is not supported by v0.3.0

0.3.0

1 year ago

What's Changed

Full Changelog: https://github.com/choderalab/espaloma/compare/0.2.4...0.3.0

Model Update

  • espaloma_0.3.0rc1.pt is deployed as a release candidate for espaloma_0.3.0 (see notes_for_espaloma-0.3.0rc1.pdf for more details).
  • Please note that notes_for_espaloma-0.3.0rc1.pdf are temporal and manuscript describing the complete fitting process and assessment is forthcoming.
  • Please warn that espaloma_0.3.0 is no longer compatible with the 0.2.x models, and vice versa.

0.2.4

1 year ago

What's Changed

New Contributors

Full Changelog: https://github.com/choderalab/espaloma/compare/0.2.3...0.2.4

0.2.3

1 year ago

Fixed the index casting bug caught by new version of DGL.

0.2.2

2 years ago

Used Smirnoff-style 3-termed improper torsion in stead of 6-termed. (https://github.com/choderalab/espaloma/pull/105)

This version is concurrent with: https://arxiv.org/abs/2010.01196v3

0.2.1

2 years ago

Erased global DGL import to make package compatible with Conda-forge.

0.2.0

2 years ago

Code base for https://arxiv.org/abs/2010.01196 v2.

preprint

3 years ago

This release is responsible for generating the results for https://arxiv.org/abs/2010.01196.