Optimizing Data Extraction from Materials Science Literature: A Study of Tools Using Large Language Models

Abstract: LLMs are increasingly utilized for large-scale extraction and organization of unstructured data owing to their exceptional NLP capabilities. Empowering materials design, vast amounts of data from experiments and simulations are scattered across numerous scientific publications, but high-quality experimental databases are scarce. This study considers the effectiveness and practicality of five representative AI tools (ChemDataExtractor, BERT-PSIE, ChatExtract, LangChain, and Kimi) to extract bandgaps from 200 randomly selected Materials Science publications in two presentations (arXiv and publisher versions), comparing the results to those obtained by human processing. Although the integrity of data extraction has not met expectations, encouraging results have been achieved in terms of precision and the ability to eliminate irrelevant papers from human consideration. Our analysis highlights both the strengths and limitations of these tools, offering insights into improving future data extraction techniques for enhanced scientific discovery and innovation. In conjunction with recent research, we provide guidance on feasible improvements for future data extraction methodologies, helping to bridge the gap between unstructured scientific data and structured, actionable databases.