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Ryan-Rhys Griffiths

Alumni

Publications

GAUCHE: A Library for Gaussian Processes in Chemistry
Ryan-Rhys Griffiths
Leo Klarner
Henry Moss
Aditya Ravuri
Sang Truong
Bojana Rankovic
Samuel Stanton
Yuanqi Du
Arian Jamasb
Gary Tom
Julius Schwartz
Austin Tripp
Aryan Deshwal
Gregory Kell
Anthony Bourached
Alex J. Chan
Jacob Moss
Chengzhi Guo
Simon Frieder
Alpha A. Lee … (voir 8 de plus)
Philippe Schwaller
Jian Tang
Johannes Durholt
Saudamini Chaurasia
Ji Won Park
Felix Strieth-Kalthoff
Bingqing Cheng
Alán Aspuru-Guzik
We introduce GAUCHE, a library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine… (voir plus) learning, affording particular advantages for uncertainty quantification and Bayesian optimisation. Extending Gaussian processes to chemical representations, however, is nontrivial, necessitating kernels defined over structured inputs such as graphs, strings and bit vectors. By defining such kernels in GAUCHE, we seek to open the door to powerful tools for uncertainty quantification and Bayesian optimisation in chemistry. Motivated by scenarios frequently encountered in experimental chemistry, we showcase applications for GAUCHE in molecular discovery and chemical reaction optimisation. The codebase is made available at https://github.com/leojklarner/gauche
2023-12-11
Conference on Neural Information Processing Systems (Accept (poster))
doi.org
openreview.net