材料领域知识图谱构建与应用研究

doi:10.11871/jfdc.issn.2096-742X.2025.01.011

数据与计算发展前沿 ›› 2025, Vol. 7 ›› Issue (1): 152-162.

CSTR: 32002.14.jfdc.CN10-1649/TP.2025.01.011

doi: 10.11871/jfdc.issn.2096-742X.2025.01.011

材料领域知识图谱构建与应用研究

袁扬^1,²(),刘祺霖^1,²,陈子逸^1,²,万萌¹,李凯¹,王彦棡^1,²,王婧^1,^2,^*(),王宗国^1,^2,^*()

1.中国科学院计算机网络信息中心，北京 100083
2.中国科学院大学，北京 100049

收稿日期:2024-11-15 出版日期:2025-02-20 发布日期:2025-02-21
通讯作者: *王婧（E-mail: wangjing@cnic.cn）; 王宗国（E-mail: wangzg@cnic.cn）
作者简介:袁扬，中国科学院计算机网络信息中心硕士研究生，CCF学生会员，主要研究方向是面向科学发现的人工智能应用技术研究。
本文主要承担工作为文章撰写，框架构建。
YUAN Yang, is a graduate student in the Computer Network Information Center of the Chinese Academy of Sciences, He is a CCF Student Member with member number V1016G. His main research direction is the research of artificial intelligence application technology oriented to scientific discovery.
In this paper, he is mainly responsible for article writing and framework construction.
E-mail: yuanyang@cnic.cn|王婧，中国科学院计算机网络信息中心，高级工程师。主要研究方向为面向科学发现的人工智能应用技术研究。
本文主要承担工作为审阅和编辑文章，模型整体架构设计。
WANG Jing, Senior Engineer, Computer Network Information Center, Chinese Academy of Sciences. Her main research direction is the research of artificial intelligence application technology for scientific discovery.
In this paper she is mainly responsible for reviewing and editing the article and designing the overall architecture of the model.
E-mail: wangjing@cnic.cn|王宗国，中国科学院计算机网络信息中心，博士，副研究员，硕士生导师，中科院青促会会员。主要研究方向为人工智能应用、材料信息学。
本文主要承担工作算法和框架整体设计及应用示范。
WANG Zongguo is an associate professor and master supervisor at Computer Network Information Center, Chinese Academy of Sciences. She is also a member of the Youth Innovation Promotion Association, Chinese Academy of Sciences. Her research interests include Artificial Intelligence Application and Materials Information Science.
In this paper, she is mainly responsible for the overall algorithm and platform design and its application.
E-mail: wangzg@cnic.cn
基金资助:
中国科学院前沿科学重点研究计划(ZDBS-LY-7025);中国科学院青年创新促进会(2021167);中国科学院信息化计划(CAS-WX2023SF-0101)

Research on the Construction and Application of Knowledge Graph in Materials Science

YUAN Yang^1,²(),LIU Qilin^1,²,CHEN Ziyi^1,²,WAN Meng¹,LI Kai¹,WANG Yangang^1,²,WANG Jing^1,^2,^*(),WANG Zongguo^1,^2,^*()

1. Computer Network Information Center, Chinese Academy of Sciences, Beijing 100083, China
2. University of Chinese Academy of Sciences, Beijing 100049, China

Received:2024-11-15 Online:2025-02-20 Published:2025-02-21

摘要/Abstract

摘要：

【目的】为方便处理大规模非结构化材料科学信息，深入挖掘材料信息数据之间的关系，知识图谱为材料的特性和结构的集成研究提供了技术支持。【方法】本研究提出了一种新的知识图谱构建方式，构建了基于知识图谱的材料知识智能问答及材料知识图谱云平台。知识智能问答系统通过BERT+CRF构建，图谱云平台基于B/S框架开发。【结果】本研究构建的系统框架可以实现材料的知识问答，并以云平台的形式为用户提供使用入口，并可直观展示材料知识图谱。以III-V族化合物计算数据集为例，构建了III-V 族化合物材料知识图谱。【结论】本研究扩展了知识图谱在材料领域的应用，对加快新材料的发现和挖掘材料的潜在信息具有重要意义。

关键词: 知识图谱, 材料数据, 智能问答, 云平台

Abstract:

[Objective] To facilitate the processing of large-scale unstructured materials science information and to deeply explore the relationship between materials information data, knowledge mapping provides technical support for the integrated study of materials' properties and structures. [Methods] In this study, a new knowledge graph construction method is proposed, and a knowledge graph-based material knowledge intelligent question and answer system and a material knowledge graph cloud platform are constructed. The knowledge intelligent question and answer system is built using BERT+CRF, and the graph cloud platform is developed based on the B/S framework. [Results] The system framework constructed in this study can realize the knowledge question and answer of materials, provide users with the entrance to the cloud platform, and visualize the material knowledge graph. Taking the III-V compound computational dataset as an example, we constructed the III-V compound material knowledge graph. [Conclusions] This study extends the application of knowledge graph in the field of materials, which is important for accelerating the discovery of new materials and mining potential information about materials.

Key words: knowledge graph, materials data, intelligent question-and-answer, cloud platform

袁扬, 刘祺霖, 陈子逸, 万萌, 李凯, 王彦棡, 王婧, 王宗国. 材料领域知识图谱构建与应用研究[J]. 数据与计算发展前沿, 2025, 7(1): 152-162.

YUAN Yang, LIU Qilin, CHEN Ziyi, WAN Meng, LI Kai, WANG Yangang, WANG Jing, WANG Zongguo. Research on the Construction and Application of Knowledge Graph in Materials Science[J]. Frontiers of Data and Computing, 2025, 7(1): 152-162, https://cstr.cn/32002.14.jfdc.CN10-1649/TP.2025.01.011.

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参考文献 15

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头节点	节点关系	属性节点
Hash_Value	has_Gap	能隙
data_id	has_EnergyPerAtom	原子能
	has_Formula	分子式
	has_NumberOfSites	点位数
	has_Crystalsystem	晶系
	has_NumberOfElements	元素种类个数
	has_Volume	体积

数据条数	节点数	关系数	串行开销（s）	并行开销（s）
5,000	22,177	62,538	175.5	62.6
10,000	38,746	114,079	339.1	126.2
15,000	60,965	181,307	558.3	190.7
20,000	77,553	236,667	775.4	253.7
25,000	97,252	305,769	1,015.6	317.9
30,000	117,405	375,003	1,280.9	385.8
33,887	129,381	418,423	1,612.2	449.1

模版类型	语料示例
陈述句	氧化铝的分子式为Al₂O₃
陈述句	LiAlAs₂O₇的体积为124.25 ?³
问句	形成能大于-3小于-2的材料有哪些
问句	分子式为Bi₄B₁₂O₂₄的形成能是多少

模型	指标	精确率	召回率	F1分数
BERT	macro avg	0.9429	0.9435	0.9423
	weighted avg	0.9818	0.9824	0.9818
BERT+CRF	macro avg	0.9845	0.9834	0.9838
	weighted avg	0.9844	0.9845	0.9844

材料领域知识图谱构建与应用研究

Research on the Construction and Application of Knowledge Graph in Materials Science

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