Citing presto

If you use presto in your work, please cite the following article:

Clark, F.; Pope, T.; Maier, S.; Boothroyd, S.; Horton, J. T.; Ryczko, K.; Bortolato, A.; Cole, D. J. Fast Training of Bespoke SMIRNOFF-format Molecular Mechanics Force Fields Using Machine Learning Potentials. ChemRxiv 2026. doi:10.26434/chemrxiv.15004169/v2

Because presto builds on the Open Force Field ecosystem, please also cite the relevant OpenFF publications listed at openforcefield.org/science/how-to-cite.

BibTeX

@article{clark2026presto,
  title   = {Fast Training of Bespoke {SMIRNOFF}-format Molecular Mechanics Force Fields Using Machine Learning Potentials},
  author  = {Clark, Finlay and Pope, Thomas and Maier, Sarah and Boothroyd, Simon and Horton, Joshua T. and Ryczko, Kevin and Bortolato, Andrea and Cole, Daniel J.},
  journal = {ChemRxiv},
  year    = {2026},
  doi     = {10.26434/chemrxiv.15004169/v2},
  url     = {https://doi.org/10.26434/chemrxiv.15004169/v2},
  publisher = {ChemRxiv}
}

CITATION.cff

The repository also ships a CITATION.cff file. On GitHub, use the Cite this repository button on the project page to generate a formatted citation (APA or BibTeX) automatically.