MatToolBench: Benchmarking Multimodal Agents in Real-World Materials Science Workflows

arXiv:2609.37053v1 Announce Type: new Abstract: Multimodal GUI agents have achieved impressive results on general software benchmarks, yet their ability to operate professional scientific software remains largely unexplored. In materials science, sparse domain-specific web data, specialized interfaces, and tacit workflow conventions create blind spots that general-purpose pretraining cannot readily bridge. We present MatToolBench, the first real-environment benchmark for evaluating multimodal GUI agents on professional materials science software, comprising 204 tasks across 10 tools in three modalities: GUI operation, OriginPro scripting, and code-based database queries, all executed inside a Windows 11 VM. Each task is decomposed into fine-grained sub-criteria by domain experts, enabling interpretable partial-credit scoring; the GUI component of our multi-level evaluation pipeline achieves an average F1 of 0.98. For OriginPro figure-generation tasks, we further conduct a human-LLM agreement study to validate the use of a multimodal judge for secondary aesthetic assessment. Our experiments show that strong performance on general benchmarks does not transfer to professional scientific workflows, and that this gap is not a visual-grounding problem alone: failures arise from domain-specific operational knowledge, sparse pretraining coverage of scientific software, weak cross-tool artifact handoff, and critical states exposed only visually. Even the best model reaches only 25% success rate on GUI tasks and 45% on code tasks. MatToolBench therefore serves as a challenging diagnostic benchmark and real-environment testbed for data-scarce, knowledge-intensive scientific workflows.

Abstract:Multimodal GUI agents have achieved impressive results on general software benchmarks, yet their ability to operate professional scientific software remains largely unexplored. In materials science, sparse domain-specific web data, specialized interfaces, and tacit workflow conventions create blind spots that general-purpose pretraining cannot readily bridge. We present MatToolBench, the first real-environment benchmark for evaluating multimodal GUI agents on professional materials science software, comprising 204 tasks across 10 tools in three modalities: GUI operation, OriginPro scripting, and code-based database queries, all executed inside a Windows 11 VM. Each task is decomposed into fine-grained sub-criteria by domain experts, enabling interpretable partial-credit scoring; the GUI component of our multi-level evaluation pipeline achieves an average F1 of 0.98. For OriginPro figure-generation tasks, we further conduct a human-LLM agreement study to validate the use of a multimodal judge for secondary aesthetic assessment. Our experiments show that strong performance on general benchmarks does not transfer to professional scientific workflows, and that this gap is not a visual-grounding problem alone: failures arise from domain-specific operational knowledge, sparse pretraining coverage of scientific software, weak cross-tool artifact handoff, and critical states exposed only visually. Even the best model reaches only 25% success rate on GUI tasks and 45% on code tasks. MatToolBench therefore serves as a challenging diagnostic benchmark and real-environment testbed for data-scarce, knowledge-intensive scientific workflows.

25 pages, 15 figures. Mei Wu and Rui Xie contributed equally. Bo Chen and Lu Chen are corresponding authors. Project page: this https URL ; code: this https URL

Artificial Intelligence (cs.AI)

arXiv:2609.37053 [cs.AI]

(or arXiv:2609.37053v1 [cs.AI] for this version)

https://doi.org/10.48550/arXiv.2609.37053 arXiv-issued DOI via DataCite (pending registration)

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MatToolBench: Benchmarking Multimodal Agents in Real-World Materials Science Workflows

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