面向数据驱动材料设计的专用数据库及信息管理系统  

Development of database and information management system for data-driven materials design

作　　者：宋晓艳[1] 刘东 刘雪梅[1] 郭凯 毛斐 SONG XiaoYan;LIU Dong;LIU XueMei;GUO Kai;MAO Fei(Key Laboratory of Advanced Functional Materials,Ministry of Education of China,College of Materials Science and Engineering,Beijing University,of Technology,Beijing 100124,China)

机构地区：[1]北京工业大学材料科学与工程学院,新型功能材料教育部重点实验室,北京100124

出　　处：《中国科学：技术科学》2020年第6期786-800,共15页Scientia Sinica(Technologica)

基　　金：国家重点研发计划(编号:2018YFB0703902,2016YFB0700503);国家杰出青年科学基金(编号:51425101)资助项目。

摘　　要：随着材料设计逐渐向"数据驱动"的方向发展,数据集的规模和质量实际上成为各类智能算法发挥效益的瓶颈.文献报道或尚未公布的海量实验数据是构建高质量数据集的宝库,但长期以来缺乏用于存储、整理、产生有关数据集的专门数据库或数据管理系统.本文以高温永磁合金代表体系Sm-Co基多元合金为例,介绍了本课题组构建的集成数据采集、数据标注、数据抽取与转换的一体化智能数据库及其管理系统.对材料的元素成分、物相组成、晶体结构、制备工艺、性能及其测试方法等各方面的数据建立了关系模型,实现了相关数据的逻辑关联并高度结构化,从而可根据具体的材料设计需求检索出高质量的数据集.建立的信息管理系统可实现多用户在线标注数据,具有数据录入准确高效、数据统一规范、最大程度消除冗余信息等特点.应用实践表明,建立的专用数据库及信息管理系统在数据驱动材料设计研究领域可发挥重要作用.With the progress of data-driven materials design,the scale and quality of datasets for intelligence algorithms such as machine learning and data mining have actually become the bottleneck for the practical benefit.The massive experimental data reported in the literatures and those unpublished are significant treasure trove for producing high-quality datasets.However,there has been a lack of specific database or information management system for storing and managing data as well as generating high-quality datasets.Using the Sm-Co alloy system as an example,which is a typical representative of the high-temperature permanent magnetic materials,we established an intelligent database and the corresponding information management system,where the data acquisition,data annotation,data extraction and data format conversion are flexibly integrated.We set up correlation models for the elemental composition,phase constitution,crystal structure,processing,measurement,and properties of the materials.From these models,the collected data are structured and the logical associations of related data are explicit.Thus,high-quality datasets can be produced from the developed system according to certain requirements for materials design.In the developed information management system,the online data annotation by multi-user has been realized.Moreover,the system is advanced in high-efficiency data entry and unifying data format,and precise search for redundant data.It has been confirmed that the present specific database and information management system play an important role in the data-driven materials design,and are promising in the applications in the fields of materials genome initiative and materials informatics.

关 键 词：材料数据库 信息管理系统 材料基因工程 数据驱动材料设计 

分 类 号：TP311.13[自动化与计算机技术—计算机软件与理论] TB30[自动化与计算机技术—计算机科学与技术]