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kntkb committed Jul 25, 2023
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Expand Up @@ -56,4 +56,18 @@ A fixed version of 0.3.0 (commit hash:[4c6155b72d00ce0190b3cb551e7e59f0adc33a56]
was used for the refitting experinment and model evaluation which allows improper torsions to be fit to n=1,2 phase multiplicity.

## Note
For a quick start, the preprocessed data in `openff-default/02-train/merge-data/` is available [here](https://doi.org/10.5281/zenodo.8150601) on Zenodo for training `espaloma-0.3.0`.
For a quick start, the preprocessed data in `openff-default/02-train/merge-data/` is available [here](https://doi.org/10.5281/zenodo.8150601) on Zenodo for training `espaloma-0.3.0`.

## Citation
If you find this helpful please cite the following:

```
@misc{takaba2023espaloma030,
title={Espaloma-0.3.0: Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond},
author={Kenichiro Takaba and Iván Pulido and Mike Henry and Hugo MacDermott-Opeskin and John D. Chodera and Yuanqing Wang},
year={2023},
eprint={2307.07085},
archivePrefix={arXiv},
primaryClass={physics.chem-ph}
}
```

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