Small data machine learning in materials science

被引:344
作者
Xu, Pengcheng [1 ]
Ji, Xiaobo [2 ]
Li, Minjie [2 ]
Lu, Wencong [1 ,2 ,3 ]
机构
[1] Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China
[2] Shanghai Univ, Coll Sci, Dept Chem, Shanghai 200444, Peoples R China
[3] Zhejiang Lab, Hangzhou 311100, Peoples R China
基金
中国国家自然科学基金;
关键词
METHODOLOGIES; RECOGNITION; DISCOVERY; PLATFORM; DESIGN; DRIVEN;
D O I
10.1038/s41524-023-01000-z
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
This review discussed the dilemma of small data faced by materials machine learning. First, we analyzed the limitations brought by small data. Then, the workflow of materials machine learning has been introduced. Next, the methods of dealing with small data were introduced, including data extraction from publications, materials database construction, high-throughput computations and experiments from the data source level; modeling algorithms for small data and imbalanced learning from the algorithm level; active learning and transfer learning from the machine learning strategy level. Finally, the future directions for small data machine learning in materials science were proposed.
引用
收藏
页数:15
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