Bayesian optimisation for additive screening and yield enhancements – past one-hot encoding

Digital Discovery, 2024, 3,654-666
DOI: 10.1039/D3DD00096F, Paper

Open Access

&nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Bojana Ranković, Ryan-Rhys Griffiths, Henry B. Moss, Philippe Schwaller
Cost-effective Bayesian optimisation screening of 720 additives on four complex reactions, achieving substantial yield improvements over baselines using chemical reaction representations beyond one-hot encoding.
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