Sequential closed-loop Bayesian optimization as a guide for | ResearchBunny

Index

Abstract

This paper presents a two-step data-driven approach for the targeted synthesis of organic photoredox catalysts (OPCs) and subsequent reaction optimization for metallophotocatalysis, demonstrated for decarboxylative sp³-sp² cross-coupling of amino acids with aryl halides. A Bayesian optimization (BO) strategy, coupled with molecular descriptors, identified promising OPCs from a virtual library of 560 candidates. This led to OPC formulations competitive with iridium catalysts, exploring only 2.4% of the available catalyst formulation space.

Publisher

Nature Chemistry

Published On

Jun 11, 2024

Authors

Xiaobo Li, Yu Che, Linjiang Chen, Tao Liu, Kewei Wang, Lunjie Liu, Haofan Yang, Edward O. Pyzer-Knapp, Andrew I. Cooper

Related Publications

Explore these studies to deepen your understanding of the subject.

Chemistry

A generative artificial intelligence framework based on a molecular diffusion model for the design of metal-organic frameworks for carbon capture

H. Park, X. Yan, et al.

Psychology

Probiotics as a Tool for Regulating Molecular Mechanisms in Depression: A Systematic Review and Meta-Analysis of Randomized Clinical Trials

A. Pinhasov, M. Sikorska, et al.

Earth Sciences

Particulate organic matter as a functional soil component for persistent soil organic carbon

K. Witzgall, A. Vidal, et al.

Chemistry

H₂-driven biocatalysis for flavin-dependent ene-reduction in a continuous closed-loop flow system utilizing H₂ from water electrolysis

G. Lim, D. Calabrese, et al.

Listen, Learn & Level Up

Over 10,000 hours of research content in 25+ fields, available in 12+ languages.

No more digging through PDFs—just hit play and absorb the world's latest research in your language, on your time.

listen to research audio papers with researchbunny