0.1.0

Prototype Models

This release includes two models trained on the ESP fragment dataset computed with HF/6-31G*.
Note this dataset has limited coverage of some elements so accuracy will vary!

Training

Training and dataset setup scripts are now included and the datasets used in fitting are also included as an artifact.

What's Changed

• Dgl nagl update by @jthorton in #13
• Training scripts by @jthorton in #15

Full Changelog: 0.0.1...0.1.0

0.0.1

Initial models-v1

This is a pre-release containing proto-type models compatible with dgl<v.1 and nagl<=0.0.9 models after this release will be compatible with dgl=v.1.

• add the initial models and parameters by @jthorton in #1
• Plugins by @jthorton in #2
• Missing conformer fix by @jthorton in #4
• Rdkit update by @jthorton in #5
• Add more feature functions by @jthorton in #6
• Espaloma style model by @jthorton in #7
• Activation function by @jthorton in #8
• Rfree model2 by @jthorton in #9
• Esploma charge support by @jthorton in #10
• Support QUBEKit fit BCCs by @jthorton in #11
• Update lightning checkpoint files by @jthorton in #12

New Contributors

• @jthorton made their first contribution in #1

Full Changelog: https://github.com/jthorton/nagl-mbis/commits/0.0.1