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Designing Heat-Resistant and Moldable Polyester Resin by the Integration of Machine Learning Models with Expert Knowledge
http://hdl.handle.net/10061/0002000730
http://hdl.handle.net/10061/0002000730ff59b76e-b2c0-470d-9e1c-f2440c81fa13
| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||||||||
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| 公開日 | 2024-12-27 | |||||||||||
| タイトル | ||||||||||||
| タイトル | Designing Heat-Resistant and Moldable Polyester Resin by the Integration of Machine Learning Models with Expert Knowledge | |||||||||||
| 言語 | ||||||||||||
| 言語 | eng | |||||||||||
| キーワード | ||||||||||||
| 主題Scheme | Other | |||||||||||
| 主題 | polyester resin | |||||||||||
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| 主題Scheme | Other | |||||||||||
| 主題 | machine learning | |||||||||||
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| 主題Scheme | Other | |||||||||||
| 主題 | extended connectivity fingerprints | |||||||||||
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| 主題Scheme | Other | |||||||||||
| 主題 | Morgan fingerprints | |||||||||||
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| 主題Scheme | Other | |||||||||||
| 主題 | glass transition temperature | |||||||||||
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| 主題Scheme | Other | |||||||||||
| 主題 | softening point | |||||||||||
| 資源タイプ | ||||||||||||
| 資源タイプ | journal article | |||||||||||
| アクセス権 | ||||||||||||
| アクセス権 | open access | |||||||||||
| 著者 |
Zhang, Fan
× Zhang, Fan
× 宮尾, 知幸× Izumiya, Yuuta
× Chen, Chia Hsiu
× 船津, 公人 |
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| 抄録 | ||||||||||||
| 内容記述タイプ | Abstract | |||||||||||
| 内容記述 | Polyester resin has advantages in transparency and chemical resistance and is widely used in films and containers. In industrial applications, multiple conflicting properties of polyester resin must be optimized. Nevertheless, few reports have been found dealing with the design of polyester resins with machine learning (ML) models. Herein, we report a multiobjective design strategy of heat tolerant and moldable polyester resin, represented by the glass-transition temperature (Tg) and the softening point (SP). Our proposed workflow is an interplay between ML models and expert knowledge. Highly accurate interpretable linear regression models using chemical structural features were constructed for Tg and SP, which were utilized for evaluating previously uninvestigated monomers. Insights into substructures with which highly correlated properties (Tg and SP) were compromised were obtained by analyzing the regression coefficients of a linear model for SP/Tg. Based on the insight from the SP/Tg model, four dicarboxylic monomers consisting of untested molecular scaffolds were proposed and with which polyester resins were actually synthesized. The synthesized resins exhibited desired properties, consistent with prediction results by ML models. The reported workflow successfully proposed the dicarboxylic monomers with which polyester resins had desirable multiple properties. | |||||||||||
| 書誌情報 |
en : ACS Applied Polymer Materials 巻 6, 号 8, p. 4579-4586, 発行日 2024-04-04 |
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| 出版者 | ||||||||||||
| 出版者 | American Chemical Society | |||||||||||
| ISSN | ||||||||||||
| 収録物識別子タイプ | EISSN | |||||||||||
| 収録物識別子 | 2637-6105 | |||||||||||
| 出版者版DOI | ||||||||||||
| 関連タイプ | isReplacedBy | |||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | https://doi.org/10.1021/acsapm.4c00036 | |||||||||||
| 出版者版URI | ||||||||||||
| 関連タイプ | isReplacedBy | |||||||||||
| 識別子タイプ | URI | |||||||||||
| 関連識別子 | https://pubs.acs.org/doi/10.1021/acsapm.4c00036 | |||||||||||
| 権利 | ||||||||||||
| 権利情報Resource | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |||||||||||
| 権利情報 | Copyright $00A9 2024 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY-NC-ND 4.0 . | |||||||||||
| 著者版フラグ | ||||||||||||
| 出版タイプ | NA | |||||||||||
