Researcher in CNIC Makes Progress in Machine Learning-Assisted Quantum Chemical Calculations with Optimized Load-Balancing
Figure 1：Machine Learning-Assisted Quantum Chemical Calculations with Optimized Load-Balancing
Figure 2：Important residuals in SARS-CoV-2（upper）, binding energies calculations（bottom）
The research results have been published by the Journal of Computational Chemistry (SCI, JCR Q2/CAS Q3), an international journal in the field of computational chemistry. The first author of the paper is Associate Researcher Ma Yingjin from the High Performance Computing Department of the Center, and the cooperative units include Shenzhen Bay Laboratory, Institute of Chemistry, Chinese Academy of Sciences, Wenzhou University, and Northwest University; the corresponding authors of the paper are Associate Professor Ma Yingjin and Professor Suo Bingbing (Northwest University), and Professor Jin Zhong. The optimization method proposed in this study has been granted an invention patent (Patent No. 202010403157.4) at the same time. The research work has been supported by the National Key Research and Development Program, the National Natural Science Foundation of China, Youth Innovation Promotion Association of the Chinese Academy of Sciences, and the Informatization Plan of Chinese Academy of Sciences.
For details, please contact Ma Yingjin (firstname.lastname@example.org)
Yingjin Ma*, Zhiying Li, Xin Chen, Bowen Ding, Teng Lu, Baohua Zhang, Bingbing Suo*, Zhong Jin*,
Machine-Learning assisted Scheduling Optimization and Its Application in Quantum Chemical Calculations,
Journal of Computational Chemistry 2023, 1. https://doi.org/10.1002/jcc.27075