Documentation | Paper

A Gaussian Process Library for Molecules, Proteins and Reactions.

Install

We recommend using a conda virtual environment:.

conda env create -f conda_env.yml

pip install --no-deps rxnfp
pip install --no-deps drfp
pip install transformers

Optional for running tests.

pip install gpflow grakel

Citing

If GAUCHE is useful for your work please consider citing the following paper:

@misc{griffiths2022gauche,
      title={GAUCHE: A Library for Gaussian Processes in Chemistry}, 
      author={Ryan-Rhys Griffiths and Leo Klarner and Henry B. Moss and Aditya Ravuri and Sang Truong and Bojana Rankovic and Yuanqi Du and Arian Jamasb and Julius Schwartz and Austin Tripp and Gregory Kell and Anthony Bourached and Alex Chan and Jacob Moss and Chengzhi Guo and Alpha A. Lee and Philippe Schwaller and Jian Tang},
      year={2022},
      eprint={2212.04450},
      archivePrefix={arXiv},
      primaryClass={physics.chem-ph}
}