When machine learning meets multiscale modeling in chemical reactions.

Wuyue Yang, Liangrong Peng, Yi Zhu, Liu Hong
Author Information
  1. Wuyue Yang: Yau Mathematical Sciences Center, Tsinghua University, Beijing 100084, People's Republic of China. ORCID
  2. Liangrong Peng: College of Mathematics and Data Science, Minjiang University, Fuzhou 350108, People's Republic of China. ORCID
  3. Yi Zhu: Yau Mathematical Sciences Center, Tsinghua University, Beijing 100084, People's Republic of China. ORCID
  4. Liu Hong: School of Mathematics, Sun Yat-sen University, Guangzhou 510275, People's Republic of China. ORCID

Abstract

Due to the intrinsic complexity and nonlinearity of chemical reactions, direct applications of traditional machine learning algorithms may face many difficulties. In this study, through two concrete examples with biological background, we illustrate how the key ideas of multiscale modeling can help to greatly reduce the computational cost of machine learning, as well as how machine learning algorithms perform model reduction automatically in a time-scale separated system. Our study highlights the necessity and effectiveness of an integration of machine learning algorithms and multiscale modeling during the study of chemical reactions.

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