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J-GLOBAL ID：202302278375918279   Reference number：23A0739915

Predicting Polymers’ Glass Transition Temperature by a Chemical Language Processing Model

化学言語処理モデルによる高分子ガラス転移温度の予測【JST・京大機械翻訳】

Author (4)： Chen Guang (Department of Mechanical Engineering, University of Connecticut, Storrs, CT 06269, USA) ,  Tao Lei (Department of Mechanical Engineering, University of Connecticut, Storrs, CT 06269, USA) ,  Li Ying (Department of Mechanical Engineering, University of Connecticut, Storrs, CT 06269, USA) ,  Li Ying (Polymer Program, Institute of Materials Science, University of Connecticut, Storrs, CT 06269, USA)
Material： Polymers (Web)
Volume： 13  Issue： 11  Page： 1898  Publication year： 2021 
JST Material Number： U7262A  ISSN： 2073-4360  Document type： Article
Article type： 原著論文  Country of issue： Switzerland (CHE)  Language： ENGLISH (EN)

Abstract/Point： We propose a chemical language...

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Thesaurus term： high temperature ,  polymer ,  simplification ,  *language ,  database ,  *glass transition point ,  polymerization ,  *macromolecule ,  neural network(network)
Semi thesaurus term： ハイスループットスクリーニングアッセイ ,  リカレントニューラルネットワーク ,  構造特性相関 ,  SMILES ,  分子記述子 ,  *言語処理 ,  特徴表現 , 【Automatic Indexing@JST】

Author keywords (5)： polymer informatics ,  machine learning ,  glass transition temperature ,  high-throughput screening ,  recurrent neural network

JST classification (1)： Physical properties of polymer solids  (CG02024U)

Reference (88)：

• Weyland, H.; Hoftyzer, P.; Van Krevelen, D. Prediction of the glass transition temperature of polymers. Polymer 1970, 11, 79-87.
• Chow, T. Molecular interpretation of the glass transition temperature of polymer-diluent systems. Macromolecules 1980, 13, 362-364.
• DiBenedetto, A. Prediction of the glass transition temperature of polymers: A model based on the principle of corresponding states. J. Polym. Sci. Part B Polym. Phys. 1987, 25, 1949-1969.
• Dudowicz, J.; Freed, K.F.; Douglas, J.F. The glass transition temperature of polymer melts. J. Phys. Chem. B 2005, 109, 21285-21292.
• Jha, A.; Chandrasekaran, A.; Kim, C.; Ramprasad, R. Impact of dataset uncertainties on machine learning model predictions: The example of polymer glass transition temperatures. Modell. Simul. Mater. Sci. Eng. 2019, 27, 024002.

Terms in the title (6)： 化学 ,  言語処理 ,  モデル ,  高分子 ,  ガラス転移温度 ,  予測