Citation: Yunzhe Zheng, Si Sun, Jiali Liu, Qingyu Zhao, Heng Zhang, Jing Zhang, Peng Zhou, Zhaokun Xiong, Chuan-Shu He, Bo Lai. Application of machine learning for material prediction and design in the environmental remediation[J]. Chinese Chemical Letters, ;2025, 36(9): 110722. doi: 10.1016/j.cclet.2024.110722 shu

Application of machine learning for material prediction and design in the environmental remediation

Yunzhe Zheng ^{a, b} ,
Si Sun ^{a, b} ,
Jiali Liu ^{a, b} ,
Qingyu Zhao ^{a, b} ,
Heng Zhang ^{a, b} ,
Jing Zhang ^{a, b} ,
Peng Zhou ^{a, b} ,
Zhaokun Xiong ^{a, b} ,
Chuan-Shu He ^{a, b, *,} ,
Bo Lai ^{a, b}

a.
State Key Laboratory of Hydraulics and Mountain River Engineering, College of Architecture and Environment, Sichuan University, Chengdu 610065, China
b.
Sino-German Centre for Water and Health Research, Sichuan University, Chengdu 610065, China

hecs@scu.edu.cn

Received Date: 27 October 2024
Revised Date: 30 November 2024
Accepted Date: 3 December 2024
Available Online: 4 December 2024

Figures(7)

To develop more efficient catalysts and discover new materials to work towards efficient solutions to the growing environmental problems, machine learning (ML) offers viable new ideas. Due to its ability to process large-scale data and mine underlying patterns, ML has been widely used in the design and development of materials in recent years. The purpose of this manuscript is to summarize the research progress of ML to guide the development of materials in the environmental field and open new horizons for environmental pollution control. This manuscript firstly details the basic ML definitions and operational procedures. Secondly, it summarizes the main ways of applying ML in materials. Then it unfolds to introduce the specific application examples of ML in different materials. Finally, we summarize the shortcomings and research trends of ML in predicting material design.
- Machine learning,
- Materials properties prediction,
- Materials design and discovery,
- Environmental remediation
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沈阳化工大学材料科学与工程学院沈阳 110142