Bangtan Zong, Jinshan Li, Tinghuan Yuan, Jun Wang, Ruihao Yuan
{"title":"利用有限材料数据进行机器学习的最新进展:使用数据科学和领域知识工具","authors":"Bangtan Zong, Jinshan Li, Tinghuan Yuan, Jun Wang, Ruihao Yuan","doi":"10.1016/j.jmat.2024.07.002","DOIUrl":null,"url":null,"abstract":"<div><div>One key challenge in materials informatics is how to effectively use the material data of small size to search for desired materials from a huge unexplored material space. We review the recent progress on the use of tools from data science and domain knowledge to mitigate the issues arising from limited materials data. The enhancement of data quality and amount <em>via</em> data augmentation and feature engineering is first summarized and discussed. Then the strategies that use ensemble model and transfer learning for improved machine learning model are overviewed. Next, we move to the active learning with emphasis on the uncertainty quantification and evaluation. Subsequently, the merits of the combination of domain knowledge and machine learning are stressed. Finally, we discuss some applications of large language models in the field of materials science. We summarize this review by posing the challenges and opportunities in the field of machine learning for small material data.</div></div>","PeriodicalId":16173,"journal":{"name":"Journal of Materiomics","volume":"11 3","pages":"Article 100916"},"PeriodicalIF":8.4000,"publicationDate":"2024-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Recent progress on machine learning with limited materials data: Using tools from data science and domain knowledge\",\"authors\":\"Bangtan Zong, Jinshan Li, Tinghuan Yuan, Jun Wang, Ruihao Yuan\",\"doi\":\"10.1016/j.jmat.2024.07.002\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>One key challenge in materials informatics is how to effectively use the material data of small size to search for desired materials from a huge unexplored material space. We review the recent progress on the use of tools from data science and domain knowledge to mitigate the issues arising from limited materials data. The enhancement of data quality and amount <em>via</em> data augmentation and feature engineering is first summarized and discussed. Then the strategies that use ensemble model and transfer learning for improved machine learning model are overviewed. Next, we move to the active learning with emphasis on the uncertainty quantification and evaluation. Subsequently, the merits of the combination of domain knowledge and machine learning are stressed. Finally, we discuss some applications of large language models in the field of materials science. We summarize this review by posing the challenges and opportunities in the field of machine learning for small material data.</div></div>\",\"PeriodicalId\":16173,\"journal\":{\"name\":\"Journal of Materiomics\",\"volume\":\"11 3\",\"pages\":\"Article 100916\"},\"PeriodicalIF\":8.4000,\"publicationDate\":\"2024-07-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Materiomics\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2352847824001552\",\"RegionNum\":1,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materiomics","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2352847824001552","RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Recent progress on machine learning with limited materials data: Using tools from data science and domain knowledge
One key challenge in materials informatics is how to effectively use the material data of small size to search for desired materials from a huge unexplored material space. We review the recent progress on the use of tools from data science and domain knowledge to mitigate the issues arising from limited materials data. The enhancement of data quality and amount via data augmentation and feature engineering is first summarized and discussed. Then the strategies that use ensemble model and transfer learning for improved machine learning model are overviewed. Next, we move to the active learning with emphasis on the uncertainty quantification and evaluation. Subsequently, the merits of the combination of domain knowledge and machine learning are stressed. Finally, we discuss some applications of large language models in the field of materials science. We summarize this review by posing the challenges and opportunities in the field of machine learning for small material data.
期刊介绍:
The Journal of Materiomics is a peer-reviewed open-access journal that aims to serve as a forum for the continuous dissemination of research within the field of materials science. It particularly emphasizes systematic studies on the relationships between composition, processing, structure, property, and performance of advanced materials. The journal is supported by the Chinese Ceramic Society and is indexed in SCIE and Scopus. It is commonly referred to as J Materiomics.