Griffiths, RR;
Klarner, L;
Moss, H;
Ravuri, A;
Truong, S;
Stanton, S;
Tom, G;
... Tang, J; + view all
(2023)
GAUCHE: A Library for Gaussian Processes in Chemistry.
In:
Advances in Neural Information Processing Systems.
Advances in Neural Information Processing Systems 36 (NeurIPS 2023)
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Abstract
We introduce GAUCHE, an open-source library for GAUssian processes in CHEmistry. Gaussian processes have long been a cornerstone of probabilistic machine learning, affording particular advantages for uncertainty quantification and Bayesian optimisation. Extending Gaussian processes to molecular representations, however, necessitates kernels defined over structured inputs such as graphs, strings and bit vectors. By providing such kernels in a modular, robust and easy-to-use framework, we seek to enable expert chemists and materials scientists to make use of state-of-the-art black-box optimization techniques. Motivated by scenarios frequently encountered in practice, we showcase applications for GAUCHE in molecular discovery, chemical reaction optimisation and protein design. The codebase is made available at https://github.com/leojklarner/gauche.
| Type: | Proceedings paper |
|---|---|
| Title: | GAUCHE: A Library for Gaussian Processes in Chemistry |
| Event: | 37th Conference on Neural Information Processing Systems (NeurIPS 2023) |
| Open access status: | An open access version is available from UCL Discovery |
| Publisher version: | https://proceedings.neurips.cc/paper_files/paper/2... |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > School of Education UCL > Provost and Vice Provost Offices > School of Education > UCL Institute of Education UCL > Provost and Vice Provost Offices > School of Education > UCL Institute of Education > IOE - Culture, Communication and Media |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10209390 |
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