Bayesian optimization with constraint on passed charge for multiparameter screening of electrochemical reductive carboxylation in a flow microreactor

Yuki Naito; Masaru Kondo; Yuto Nakamura; Naoki Shida; Kazunori Ishikawa; Takashi Washio; Shinobu Takizawa; Mahito Atobe

doi:10.1039/D2CC00124A

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Bayesian optimization with constraint on passed charge for multiparameter screening of electrochemical reductive carboxylation in a flow microreactor†

Yuki Naito,‡^a Masaru Kondo,

‡^bc Yuto Nakamura,^a Naoki Shida,

^a Kazunori Ishikawa,^d Takashi Washio,*^de Shinobu Takizawa

*^ce and Mahito Atobe

*^a

Author affiliations

* Corresponding authors

^a Graduate School of Science and Engineering, Yokohama National University, Yokohama, Kanagawa 240-8501, Japan
E-mail: atobe@ynu.ac.jp

^b Department of Materials Science and Engineering, Graduate School of Science and Engineering, Ibaraki University, Hitachi 316-8511, Ibaraki, Japan

^c Department of Synthetic Organic Chemistry, SANKEN, Osaka University, Mihogaoka, Ibaraki, Osaka 567-0047, Japan
E-mail: taki@sanken.osaka-u.ac.jp

^d Department of Reasoning for Intelligence, SANKEN, Osaka University, Japan
E-mail: washio@ar.sanken.osaka-u.ac.jp

^e Artificial Intelligence Research Center, SANKEN, Osaka University, Japan

Abstract

Multiparameter screening of reductive carboxylation in an electrochemical flow microreactor was performed using a Bayesian optimization (BO) strategy. The developed algorithm features a constraint on passed charge for the electrochemical reaction, which led to suitable conditions being instantaneously found for the desired reaction. Analysis of the BO-suggested conditions underscored the physicochemical validity.

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Article information

DOI: https://doi.org/10.1039/D2CC00124A
Article type: Communication
Submitted: 07 Jan 2022
Accepted: 21 Feb 2022
First published: 21 Feb 2022

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Chem. Commun., 2022,58, 3893-3896

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Bayesian optimization with constraint on passed charge for multiparameter screening of electrochemical reductive carboxylation in a flow microreactor

Y. Naito, M. Kondo, Y. Nakamura, N. Shida, K. Ishikawa, T. Washio, S. Takizawa and M. Atobe, Chem. Commun., 2022, 58, 3893 DOI: 10.1039/D2CC00124A

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Chemical Communications

Bayesian optimization with constraint on passed charge for multiparameter screening of electrochemical reductive carboxylation in a flow microreactor†

Abstract

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Bayesian optimization with constraint on passed charge for multiparameter screening of electrochemical reductive carboxylation in a flow microreactor

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