Construction and Application of Materials Knowledge Graph in Multidisciplinary Materials Science via Large Language Model

Yanpeng Ye, Jie Ren, Shaozhou Wang, Yuwei Wan, Imran Razzak, Bram Hoex, Haofen Wang, Tong Xie, Wenjie Zhang

Keywords: Large Language Model, Knowledge Graph, AI4Science, Material Science

Abstract: Knowledge in materials science is widely dispersed across extensive scientific literature, posing significant challenges for efficient discovery and integration of new materials. Traditional methods, often reliant on costly and time-consuming experimental approaches, further complicate rapid innovation. Addressing these challenges, the integration of artificial intelligence with materials science has opened avenues for accelerating the discovery process, though it also demands precise annotation, data extraction, and traceability of information. To tackle these issues, this article introduces the Materials Knowledge Graph (MKG), which utilizes advanced natural language processing techniques, integrated with large language models to extract and systematically organize a decade's worth of high-quality research into structured triples, contains 162,605 nodes and 731,772 edges. MKG categorizes information into comprehensive labels such as Name, Formula, and Application, structured around a meticulously designed ontology, thus enhancing data usability and integration. By implementing network-based algorithms, MKG not only facilitates efficient link prediction but also significantly reduces reliance on traditional experimental methods. This structured approach not only streamlines materials research but also lays the groundwork for more sophisticated materials knowledge graphs.

Primary Area: Machine learning for other sciences and fields

Submission Number: 6008