Race to the ground: Bayesian optimisation for chemical issues

Digital Discovery, 2024, Accepted Manuscript
DOI: 10.1039/D3DD00234A, Perspective

Open Access

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

Yifan Wu, Aron Walsh, Alex M Ganose
What is the minimum number of experiments, or calculations, required to find an optimal solution? Relevant chemical problems range from identifying a compound with target functionality within a given phase…
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