Automated Materials Data and Knowledge Extraction using Machine Learning and Large Language Models

The promise of data-driven materials discovery remains constrained by the scarcity of large, high-quality, and accessible experimental datasets. Here, we introduce a generalizable large language model (LLM)-powered pipeline for automated extraction and structuring of materials data from unstructured scientific literature, using concrete materials as a representative and particularly challenging example. The pipeline exhibits robust performance across a broad range of LLMs and achieves an $F_1$ score of up to 0.98 for diverse composition--process--property attributes. Within one hour, it extracts nearly 9,000 high-quality records with over 100 attributes from a corpus screened from more than 27,000 publications, enabling the construction of the largest open laboratory database for blended cement concrete. Machine learning analyses underscore the importance of large, diverse, and information-rich datasets for enhancing both in-distribution accuracy and out-of-distribution generalization to unseen materials. The proposed pipeline is readily adaptable to other materials domains and accelerates the development of scalable data infrastructures for materials informatics.

Scientific data are widely dispersed across research articles and are often reported inconsistently across text, tables, and figures, making manual data extraction and aggregation slow and error-prone. We present a prompt-driven, hierarchical workflow that uses a large language model (LLM) to automatically extract and reconstruct structured, shot-level shock-physics experimental records by integrating information distributed across text, tables, figures, and physics-based derivations from full-text published research articles, using alloy spall strength as a representative case study. The pipeline targeted 37 experimentally relevant fields per shot and applied a three-level priority strategy: (T1) direct extraction from text/tables, (T2) physics-based derivation using verified governing relations, and (T3) digitization from figures when necessary. Extracted values were normalized to canonical units, tagged by priority for traceability, and validated with physics-based consistency and plausibility checks. Evaluated on a benchmark of 30 published research articles comprising 11,967 evaluated data points, the workflow achieved high overall accuracy, with priority-wise accuracies of 94.93% (T1), 92.04% (T2), and 83.49% (T3), and an overall weighted accuracy of 94.69%. Cross-model testing further indicated strong agreement for text/table and equation-derived fields, with lower agreement for figure-based extraction. Implementation through an API interface demonstrated the scalability of the approach, achieving consistent extraction performance and, in a subset of test cases, matching or exceeding chat-based accuracy. This workflow demonstrates a practical approach for converting unstructured technical literature into traceable, analysis-ready datasets without task-specific fine-tuning, enabling scalable database construction in materials science.

Materials science workflows rely on structured and unstructured data from the vast body of available scientific literature. However, most of the experimental details remain buried in text, tables, graphs and figures. Thus, constructing databases that incorporate this data is a manual, time-consuming, and hard-to-scale process. Multimodal large language models have made it feasible to extract information from text and scientific figures with high speed and accuracy. This opens the possibility of an AI system that can create production-scale material databases. Material Database Agent (MDA) is a modular, multi-agent system architecture for converting research literature into structured databases. MDA accepts article PDFs as input, which are subsequently processed in parallel into markdown files and figures. Multiple sub-agents read these markdown files and figures in parallel to assemble sub-databases for each paper. These sub-databases are then compiled into a single tabular database by an agent. As opposed to using either a rule-based approach or a single-pass pipeline for extracting information, MDA is a specialized architecture for transforming the literature into a database in the field of materials science. More generally, this study provides a basis for positioning multimodal agentic information extraction as a viable means for constructing next-generation scientific databases from the primary literature.