| アイテムタイプ |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2026-03-31 |
| 日付 |
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日付 |
2026-08-22 |
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日付タイプ |
Available |
| タイトル |
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タイトル |
Multi-objective Bayesian Optimization for Experimental Design in Copolymerization and Revealing Chemical Mechanism of Pareto Fronts |
| 言語 |
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言語 |
eng |
| キーワード |
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主題Scheme |
Other |
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主題 |
Polymer |
| キーワード |
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主題Scheme |
Other |
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主題 |
Flow synthesis |
| キーワード |
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主題Scheme |
Other |
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主題 |
Radical polymerization |
| キーワード |
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主題Scheme |
Other |
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主題 |
Bayesian optimization |
| キーワード |
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主題Scheme |
Other |
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主題 |
Multi-objective Bayesian optimization |
| キーワード |
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主題Scheme |
Other |
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主題 |
Styrene |
| キーワード |
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主題Scheme |
Other |
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主題 |
Methyl methacrylate |
| キーワード |
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主題Scheme |
Other |
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主題 |
Copolymerization |
| キーワード |
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主題Scheme |
Other |
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主題 |
Copolymers |
| キーワード |
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主題Scheme |
Other |
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主題 |
Monomers |
| キーワード |
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主題Scheme |
Other |
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主題 |
Optimization |
| キーワード |
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主題Scheme |
Other |
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主題 |
Polymers |
| 資源タイプ |
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資源タイプ |
journal article |
| アクセス権 |
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アクセス権 |
embargoed access |
| 著者 |
Yamada, Hiromu
高須賀, 聖五
Oikawa, Shunto
原嶋, 庸介
高山, 大鑑
Nag, Aniruddha
Wakiuchi, Araki
安藤, 剛
Sugawara, Tetsunori
Hatanaka, Miho
宮尾, 知幸
松原, 崇充
Ohnishi, Yu-ya
網代, 広治
藤井, 幹也
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| 抄録 |
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内容記述タイプ |
Abstract |
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内容記述 |
The chemical properties of copolymers are strongly influenced by a number of intrinsic characteristics, such as their molecular weight and their monomer composition ratio. Identifying the optimal conditions for the copolymerization process that result in a synthesized copolymer with the desired characteristics is a major challenge. Optimization of the copolymerization process has traditionally been based on trial-and-error approaches by humans, relying on empirical rules. Thus, the design space that can be explored experimentally is severely limited by time and economic constraints. In addition, solving problems such as nonuniformity of both the temperature and the concentration of chemicals in the reaction field is also challenging. In this study, we established multiobjective Bayesian optimization and flow copolymerization systems to explore optimal copolymerization conditions for synthesizing copolymers that simultaneously exhibit multiple target characteristics. Finally, we visualized Pareto fronts representing trade-offs between polymer characteristics and employed quantum chemical calculations to reveal the chemical origins of the Pareto fronts. |
| 書誌情報 |
en : ACS Applied Engineering Materials
巻 3,
号 8,
p. 2402-2415,
ページ数 14,
発行日 2025-08-22
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| 出版者 |
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出版者 |
American Chemical Society |
| ISSN |
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収録物識別子タイプ |
EISSN |
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収録物識別子 |
2771-9545 |
| 出版者版DOI |
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関連タイプ |
isVersionOf |
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識別子タイプ |
DOI |
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関連識別子 |
https://doi.org/10.1021/acsaenm.5c00309 |
| 出版者版URI |
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関連タイプ |
isVersionOf |
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識別子タイプ |
URI |
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関連識別子 |
https://pubs.acs.org/doi/full/10.1021/acsaenm.5c00309 |
| 権利 |
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権利情報 |
Copyright © 2025 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Applied Engineering Materials, copyright c 2025 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/full/10.1021/acsaenm.5c00309 . 出版社許諾条件により、本文は2026年8月22日以降に公開。 |
| 著者版フラグ |
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出版タイプ |
AM |
| 助成情報 |
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助成機関名 |
New Energy and Industrial Technology Development Organization (NEDO) |
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研究課題番号 |
JPNP14004 |
| 助成情報 |
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助成機関名 |
Japan Society for the Promotion of Science (JSPS) |
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研究課題番号 |
JP21K20537 |
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研究課題番号URI |
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-21K20537/ |
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研究課題名 |
異種材料データの統合による未知材料創出 |
fulltext (7.3 MB)
