作者
Weiqi Ji, Sili Deng
发表日期
2021/1/20
期刊
The Journal of Physical Chemistry A
卷号
125
期号
4
页码范围
1082-1092
出版商
American Chemical Society
简介
Chemical reactions occur in energy, environmental, biological, and many other natural systems, and the inference of the reaction networks is essential to understand and design the chemical processes in engineering and life sciences. Yet, revealing the reaction pathways for complex systems and processes is still challenging because of the lack of knowledge of the involved species and reactions. Here, we present a neural network approach that autonomously discovers reaction pathways from the time-resolved species concentration data. The proposed chemical reaction neural network (CRNN), by design, satisfies the fundamental physics laws, including the law of mass action and the Arrhenius law. Consequently, the CRNN is physically interpretable such that the reaction pathways can be interpreted, and the kinetic parameters can be quantified simultaneously from the weights of the neural network. The …
引用总数
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