文献类型：期刊文献

英文题名：Prediction and Interpretability of Glass Transition Temperature of Homopolymers by Data-Augmented Graph Convolutional Neural Networks

作者：Hu, Junyang[1];Li, Zean[1];Lin, Jiaping[1];Zhang, Liangshun[1]

机构：[1]East China Univ Sci & Technol, Sch Mat Sci & Engn, Shanghai Key Lab Adv Polymer Mat, Shanghai 200237, Peoples R China

年份：2023

卷号：15

期号：46

起止页码：54006

外文期刊名：ACS APPLIED MATERIALS & INTERFACES

收录：;EI(收录号：20234915160850);WOS:【SCI-EXPANDED(收录号:WOS:001108410300001)】；

基金：This work was supported by the National Natural Science Foundation of China (22333002, 22073028, and 21873029).

语种：英文

外文关键词：machine learning; graph convolutional neural networks; glass transition temperature; structure-propertyrelationship; interpretability

摘要：Establishing the structure-property relationship by machine learning (ML) models is extremely valuable for accelerating the molecular design of polymers. However, existing ML models for the polymers are subject to scarcity issues of training data and fewer variations of graph structures of molecules. In addition, limited works have explored the interpretability of ML models to infer the latent knowledge in the field of polymer science that could inspire ML-assisted molecular design. In this contribution, we integrate graph convolutional neural networks (GCNs) with data augmentation strategy to predict the glass transition temperature T-g of polymers. It is demonstrated that the data-augmented GCN model outperforms the conventional models and achieves a higher accuracy for the prediction of T-g despite a small amount of training data. Furthermore, taking advantage of molecular graph representations, the data-augmented GCN model has the capability to infer the importance of atoms or substructures from the understanding of T-g, which generally agrees with the experimental findings in the field of polymer science. The inferred knowledge of the GCN model is used to advise on the design of functional polymers with specific T-g. The data-augmented GCN model possesses prominent superiorities in the establishment of structure-property relationship and also provides an efficient way for accelerating the rational design of polymer molecules.