收稿日期: 2022-03-30
网络出版日期: 2022-05-27
基金资助
国家重点研发计划资助项目(2018YFB0704400);云南省重大科技专项资助项目(202102AB080019-3);云南省重大科技专项资助项目(202002AB080001-2);之江实验室科研攻关资助项目(2021PE0AC02);上海张江国家自主创新示范区专项发展资金重大资助项目(ZJ2021-ZD-006)
Database for materials genome engineering
Received date: 2022-03-30
Online published: 2022-05-27
岳溪朝, 冯燕, 刘健, 于烨泳, 席慷杰, 钱权 . 材料基因组工程专用数据库[J]. 上海大学学报(自然科学版), 2022 , 28(3) : 399 -412 . DOI: 10.12066/j.issn.1007-2861.2388
Materials data are multi-source, heterogeneous, and high-dimensional. Acquiring diverse and complex materials data as well as establishing a dedicated database for materials genome engineering (MGE) is the foundation for realizing data-driven new materials design. Herein, the materials genome database platform is introduced in terms of its system architecture, implementation, and deployment on a supercomputer. It is based on several core technologies, such as normalized representation of materials data, machine-learning modeling and model cross-domain deployment, machine learning under data privacy protection, and a materials database to a knowledge base using a knowledge graph. Finally, based on an anti-perovskite negative expansion material as an example, the entire application process of the MGE database platform from data curation to machine learning modeling followed by inverse design, in addition to a final experimental validation are discussed comprehensively herein.
Key words： material genome engineering; database; machine learning; knowledge graph
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