材料基因组工程专用数据库

材料数据具有多源、异构、高维等特点, 收集纷繁复杂的材料数据, 建立材料基因工程专用数据库, 是实现数据驱动的新材料研发的基础. 以材料数据的规范化表示、机器学习建模及模型跨域部署、材料数据隐私保护下的机器学习、利用知识图谱从材料数据库到知识库等材料基因专用数据库的若干核心技术为基础, 介绍了材料基因数据库平台的系统架构及实现、平台超算部署及运行. 最后以反钙钛矿负膨胀材料为例, 介绍了材料基因工程数据库平台从数据归档到机器学习建模, 再到逆向设计, 以及最终实验验证的整个流程.

Database for materials genome engineering

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.