ProvMind: Provenance-grounded reasoning for materials synthesis
Authors: Yiming Zhang, Ryo Tamura, Koji Tsuda
Organizations: Graduate School of Frontier Sciences, The University of Tokyo, Chiba, Japan. · Center for Basic Research on Materials, National Institute for Materials Science, Tsukuba, Ibaraki, Japan. · RIKEN Center for Advanced Intelligence Project, Tokyo, Japan.
Abstract
Materials process optimization requires reasoning over routes, conditions, tools and causal dependencies, yet most computational formulations flatten synthesis procedures into text or ordered steps. We introduce MatProcBench, a provenance-grounded benchmark constructed from literature-mined MatPROV graphs, to evaluate seven process-reasoning tasks spanning route continuity, step-level variable inference and global causal consistency under both same-split and shift-aware evaluation, including a strict dual-OOD split that combines temporal and material-class shift. We further introduce ProvMind, a process-memory reasoning framework that retrieves analogous training processes, converts them into provenance-aware option-level compatibility scores, and uses a language model for constrained final decision making. ProvMind achieves 52.84% accuracy on the dual-OOD split, outperforming prompting, retrieval-augmented and supervised fine-tuning baselines.
Procedural material creation underpins applications in digital content creation, visual effects, and 3D asset design. Achieving high-quality results requires more than reproducing node graphs -- it demands understanding the process by which experts construct materials. We formulate procedural material generation as retrieval-time process reasoning over expert demonstrations, elevating process to a first-class representation beyond graph-only synthesis. Concretely, we represent expert workflows as process traces: textual records of construction steps, parameters, and design intent. To instantiate this idea, we use a pretrained LLM-based ProcessSynthesizer to synthesize a process trace aligned with a user's intent and a pretrained LLM-based Compiler to ground the process trace into an executable Blender material graph. Because procedural expertise is most naturally conveyed through demonstrations, we leverage tutorial videos as a source of process knowledge and extract textual, LLM-compatible traces using automated video analysis tools. In an expert study with five Blender artists (avg. 7.5 years of experience), materials generated by reflecting expert demonstrations were found to produce workflows requiring fewer edits, and more closely match professional design strategies than methods operating solely on static artifacts. A user study with 150 participants further shows that our approach achieves superior generation and editing performance compared to prior procedural systems. All code, models, and data will be available at https://materialapprentice.github.io
As multimodal language models play an increasingly important role in scientific research, materials science offers a critical testbed due to its interdisciplinary, multimodal, and application-driven nature. However, existing materials benchmarks mainly focus on property prediction, knowledge QA, or characterization understanding, leaving the broader reasoning process from materials knowledge to application underexplored. To fill this gap, we present OmniMatBench, a human-calibrated multimodal reasoning benchmark for materials science. OmniMatBench contains 3,171 expert-curated QA and calculation problems across 19 materials-science subfields, spanning fundamental materials knowledge, structural and engineering materials, materials processing and manufacturing, and functional and applied materials. We evaluate 13 open-source and closed-source MLLMs and find that the best model achieves only a 0.372 overall score, revealing a substantial gap in current materials-science reasoning. Further analysis shows strong variation across subfields, fixed reasoning heuristics, uneven materials knowledge, and limited high-level knowledge application under formula-, retrieval-, and code-assisted settings. OmniMatBench provides crucial insights into the capabilities and limitations of current MLLMs and establishes a foundation for reliable AI assistants in materials-science research.
Wide access to advanced experimental methods in materials science has given rise to an abundance of procedural knowledge, which is scattered across decades of scientific literature and recorded in unstructured formats that are challenging to analyze systematically. In this work, we present LeMat-Synth Parser, a modular, open-source, and multi-modal extraction toolbox that utilizes large language models (LLMs) and vision language models (VLMs) to automatically structure synthesis protocols and performance metrics extracted from both text and figures of publications. Applying LeMat-Synth Parser to 81K open-access publications, we curate LeMat-Synth, an extensive dataset of 58K synthesis procedures and to our knowledge the largest and most diverse structured inorganic materials synthesis dataset to date, covering 35 synthesis methods and 16 material classes based on a domain-specific ontology. We validate extraction quality against annotations by domain experts and a scalable LLM-as-a-judge framework, and benchmark a suite of models to identify optimal configurations and characterize cross-model biases. To demonstrate the extensibility of LeMat-Synth Parser, we apply it to two distinct domains. First, we link synthesis protocols and catalyst identity to thermocatalytic performance across a corpus of ammonia-decomposition publications. Second, we cross-validate text- and figure-reported critical transition temperatures across 1,384 superconductivity papers, then use the validated pipeline to recover the critical transition temperature for every composition in a sample series. We release LeMat-Synth Parser and the LeMat-Synth dataset openly on GitHub and Hugging Face