Citation: Jia Zhou, Huaying Zhong. Experimental Design of Computational Materials Science Combined with Machine Learning[J]. University Chemistry, ;2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004 shu

Experimental Design of Computational Materials Science Combined with Machine Learning

Jia Zhou ^, ,
Huaying Zhong

State Key Laboratory of Urban Water Resource and Environment, School of Science, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, Guangdong Province, China

Corresponding author: Jia Zhou, jiazhou@hit.edu.cn
Received Date: 3 June 2024
Revised Date: 10 October 2024

This paper presents a comprehensive computational materials science experiment designed for senior undergraduate and graduate students. The band gaps of two-dimensional materials are investigated using materials simulation and machine learning techniques. Through this experiment, students will gain a foundational understanding of machine learning principles and workflows, while also developing their ability to apply first-principles calculations and machine learning to solve materials-related problems.
- Two-dimensional materials,
- Materials simulation,
- First-principles,
- Machine learning,
- Band gaps
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