Application of Machine Learning in the Design of Cathode Materials and Electrolytes for High-Performance Lithium Batteries

Zhendong Liu; Jiajie Pan; Quanbing Liu

doi:10.7536/PC220937

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Prog Chem ›› 2023, Vol. 35 ›› Issue (4) : 577-592. DOI: 10.7536/PC220937

Review

Application of Machine Learning in the Design of Cathode Materials and Electrolytes for High-Performance Lithium Batteries

Zhendong Liu ¹ ,
Jiajie Pan ¹ ,
Quanbing Liu ¹^,²^,^*

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Abstract

The rapid application of big data and artificial intelligence, and the deep intersection of machine learning (ML) and chemistry disciplines have inspired more promising development approaches for the integration of ML technology with battery materials, especially in the material design of battery, performance prediction, structure optimization, and so on. The application of ML can effectively accelerate the selection process of battery materials and predict the performance of lithium batteries (LBs), consequently driving the development of LBs. This review briefly introduces the basic idea of ML and several important ML algorithms in the field of LBs, then the error performance and analysis of the traditional simulation calculation method and ML method are discussed, thereby increasing understanding of ML methods by LBs experts. Secondly, the application of ML in the practical development of battery materials, including cathode materials, electrolytes, multi-scale simulation of materials and high-throughput experiments (HTE), is emphatically introduced to draw out the ideas and means of applying ML methods in the field of batteries. Finally, the recent works of ML in lithium batteries are summarized and their application prospects are foreseen. It is hoped that this review will shed light on the application of ML in the development of LBs and promote the development of advanced LBs.

Key words

lithium battery / machine learning / material screening / material design / performance prediction

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Zhendong Liu , Jiajie Pan , Quanbing Liu. Application of Machine Learning in the Design of Cathode Materials and Electrolytes for High-Performance Lithium Batteries[J]. Progress in Chemistry. 2023, 35(4): 577-592 https://doi.org/10.7536/PC220937

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