A physically encoded Bayesian assistant for the optimization of multicomponent reactions

IF 19.2 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Nature chemistry Pub Date : 2024-06-11 DOI:10.1038/s41557-024-01547-4

引用次数: 0

Abstract

The optimization of chemical reactions can be laborious, particularly in the case of complex, multicomponent catalytic cycles. Now, it is shown that Bayesian optimization methods, underpinned by explainable computational physical models, can guide chemists to discover efficient organic molecular metallophotocatalyst formulations, avoiding the use of precious metals such as iridium.

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用于优化多组分反应的物理编码贝叶斯助手

化学反应的优化可能非常费力，尤其是在复杂的多组分催化循环中。现在，贝叶斯优化方法在可解释的计算物理模型的支持下，可以指导化学家发现高效的有机分子金属光催化剂配方，避免使用铱等贵金属。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Nature chemistry 化学-化学综合

CiteScore

29.60

自引率

1.40%

发文量

226

审稿时长

1.7 months

期刊介绍： Nature Chemistry is a monthly journal that publishes groundbreaking and significant research in all areas of chemistry. It covers traditional subjects such as analytical, inorganic, organic, and physical chemistry, as well as a wide range of other topics including catalysis, computational and theoretical chemistry, and environmental chemistry. The journal also features interdisciplinary research at the interface of chemistry with biology, materials science, nanotechnology, and physics. Manuscripts detailing such multidisciplinary work are encouraged, as long as the central theme pertains to chemistry. Aside from primary research, Nature Chemistry publishes review articles, news and views, research highlights from other journals, commentaries, book reviews, correspondence, and analysis of the broader chemical landscape. It also addresses crucial issues related to education, funding, policy, intellectual property, and the societal impact of chemistry. Nature Chemistry is dedicated to ensuring the highest standards of original research through a fair and rigorous review process. It offers authors maximum visibility for their papers, access to a broad readership, exceptional copy editing and production standards, rapid publication, and independence from academic societies and other vested interests. Overall, Nature Chemistry aims to be the authoritative voice of the global chemical community.