[10a-N304-1~10] 18.4 Methods, Theory, Foundations, Others

11:30 AM - 11:45 AM JST(2:30 AM - 2:45 AM UTC)

[10a-N304-10] Materials Development with LLM (VIII):
Integration of X-ray Analysis Databases Using Agent AI

〇Masashi Ishii¹, Koichi Sakamoto¹ (1.NIMS)

Keywords:

International XAFS DB portal,Agent AI,Database linkage

Agent AI has integrated the International XAFS Database (IXDB) with the Materials Project (MP) XAFS simulation database using APIs. By utilizing GPT-OSS:120B and LangChain, and based on metadata obtained from the MP database, the system was able to select simulation data that was “optimal” for comparison with experimental results. We discuss AI-assisted analysis, including how the LLM determines what is “optimal” data.