MatPROV: A Provenance Graph Dataset of Material Synthesis Extracted from Scientific Literature
This addresses the need for structured synthesis data in materials research, though it is incremental as it builds on existing standards and methods.
The authors tackled the problem of extracting material synthesis procedures from scientific literature by introducing MatPROV, a dataset that uses PROV-DM to model procedures as flexible graphs, enabling machine-interpretable knowledge for applications like automated synthesis planning.
Synthesis procedures play a critical role in materials research, as they directly affect material properties. With data-driven approaches increasingly accelerating materials discovery, there is growing interest in extracting synthesis procedures from scientific literature as structured data. However, existing studies often rely on rigid, domain-specific schemas with predefined fields for structuring synthesis procedures or assume that synthesis procedures are linear sequences of operations, which limits their ability to capture the structural complexity of real-world procedures. To address these limitations, we adopt PROV-DM, an international standard for provenance information, which supports flexible, graph-based modeling of procedures. We present MatPROV, a dataset of PROV-DM-compliant synthesis procedures extracted from scientific literature using large language models. MatPROV captures structural complexities and causal relationships among materials, operations, and conditions through visually intuitive directed graphs. This representation enables machine-interpretable synthesis knowledge, opening opportunities for future research such as automated synthesis planning and optimization.