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ml4mols2020-58-multitask-bayesian-optimization-of-chemical-reactions.pdf (870.19 kB)

Multi-task Bayesian Optimization of Chemical Reactions

submitted on 19.11.2020, 12:27 and posted on 19.11.2020, 13:30 by Kobi Felton, Daniel Wigh, Alexei Lapkin
Recent work has shown how Bayesian optimization (BO) is an efficient method for optimizing expensive experiments such as chemical reactions. However, in previous studies, each optimization has been started from scratch with no information about previous or similar chemical optimization studies. Therefore, BO can still require more iterations than many experimental budgets provide. Here, we overcome this challenge using multi-task BO. Through in silico benchmarking studies, we show how past experimental data can be leveraged to improve the quality and speed of reaction optimization.


Email Address of Submitting Author


University of Cambridge


United Kingdom

ORCID For Submitting Author


Declaration of Conflict of Interest

Authors declare no conflicts of interest.

Version Notes

Version accepted to Machine Learning for Molecules Workshop at NeurIPS 2020.


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