Citation

If you use Gryffin in scientific publications, please cite the following papers depending on which aspects of the code you used.

If you optimized continuous variables, please cite this publication:

@article{phoenics,
  title = {Phoenics: A Bayesian Optimizer for Chemistry},
  author = {Florian Häse and Loïc M. Roch and Christoph Kreisbeck and Alán Aspuru-Guzik},
  year = {2018}
  journal = {ACS Central Science},
  number = {9},
  volume = {4},
  pages = {1134--1145}
  }

If you optimized categorical variables, please cite this publication:

@article{gryffin,
  title = {Gryffin: An algorithm for Bayesian optimization of categorical variables informed by expert knowledge},
  author = {Florian Häse and Matteo Aldeghi and Riley J. Hickman and Loïc M. Roch and Alán Aspuru-Guzik},
  year = {2021},
  journal = {Applied Physics Reviews},
  number = {8},
  pages = {031406}
  }

If you performed a multi-objective optimization, or used periodic variables, please cite this publication:

@article{chimera,
  title = {Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories},
  author = {Florian Häse and Loïc M. Roch and Alán Aspuru-Guzik},
  year = {2018},
  journal = {Chemical Science},
  number = {9},
  pages = {7642--7655}
  }

If you performed an optimization with known or unknown feasibility constraints, or used genetic as the optimization algorithm for the acquisition, please cite this publication:

@article{gryffin_known_constraints,
  title={Bayesian optimization with known experimental and design constraints for chemistry applications},
  author={Hickman, Riley J. and Aldeghi, Matteo and Häse, Florian and Aspuru-Guzik, Alán},
  year={2022},
  journal = {arXiv:2203.17241 [math.OC]},
  }