GAUCHE: A Library for Gaussian Processes in Chemistry

paper

Author

Ryan-Rhys Griffiths, Leo Klarner, Henry Moss, Aditya Ravuri, Sang Truong, Yuanqi Du, Samuel Stanton, Gary Tom, Bojana Rankovic, Arian Jamasb, Aryan Deshwal, Julius Schwartz, Austin Tripp, Gregory Kell, Simon Frieder, Anthony Bourached, Alex Chan, Jacob Moss, Chengzhi Guo, Johannes Peter Dürholt, Saudamini Chaurasia, Ji Won Park, Felix Strieth-Kalthoff, Alpha Lee, Bingqing Cheng, Alan Aspuru-Guzik, Philippe Schwaller, Jian Tang

Official version Version I consider authoritative

Summary

Paper accompanying a software library for Gaussian processes on molecules.

My contribution

I contributed an implementation of the Tanimoto kernel.

Thoughts

(as of 2025-01-12)

I have not really used this library (I mostly just use my own GP code). Although in the past installation with pip failed for me, this seems to have been resolved now. However, I did find a significant bug last time I looked at the code, which is a bit frustrating.