Polymer-Unit Graph: Advancing Interpretability in Graph Neural Network Machine Learning for Organic Polymer Semiconductor Materials

Author:

Zhang Xinyue1,Sheng Ye1,Liu Xiumin12,Yang Jiong3ORCID,Goddard III William A.4ORCID,Ye Caichao15ORCID,Zhang Wenqing1ORCID

Affiliation:

1. Department of Materials Science and Engineering & Guangdong Provincial Key Laboratory of Computational Science and Material Design, Southern University of Science and Technology, Shenzhen 518055, PR China

2. Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemistry and Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, PR China

3. Materials Genome Institute, Shanghai University, Shanghai 200444, PR China

4. Materials and Process Simulation Center (MSC), California Institute of Technology, Pasadena, California 91125, United States

5. Academy for Advanced Interdisciplinary Studies, Southern University of Science and Technology, Shenzhen 518055, PR China

Funder

National Key Research and Development Program of China

Key Programme

Basic and Applied Basic Research Foundation of Guangdong Province

Guangdong Provincial Key Laboratory Of Computational Science And Material Design

National Science Foundation

Guangdong Innovation Research Team Project

Publisher

American Chemical Society (ACS)

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