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

arXiv: https://arxiv.org/abs/2609.37053 · HTML: https://mlsanity.com/paper/2609.37053/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Placed in GUI and mobile agents, one of 16 directions in LLM agents and tool use.
- Builds on 15 of its 54 references that are in the map.
- First posted on arXiv 29 Sep 2026.

## Placed in

- LLM agents and tool use / [GUI and mobile agents](https://mlsanity.com/agents/gui-and-mobile-agents/)

## Builds on (most cited first, 15 of 15)

- [WebArena: A Realistic Web Environment for Building Autonomous Agents](https://mlsanity.com/paper/2307.13854/) (2023)
- [Mind2Web: Towards a Generalist Agent for the Web](https://mlsanity.com/paper/2306.06070/) (2023)
- [ALFWorld: Aligning Text and Embodied Environments for Interactive Learning](https://mlsanity.com/paper/2010.03768/) (2020)
- [OSWorld: Benchmarking Multimodal Agents for Open-Ended Tasks in Real Computer Environments](https://mlsanity.com/paper/2404.07972/) (2024)
- [CogAgent: A Visual Language Model for GUI Agents](https://mlsanity.com/paper/2312.08914/) (2023)
- [ChemCrow: Augmenting large-language models with chemistry tools](https://mlsanity.com/paper/2304.05376/) (2023)
- [WorkArena: How Capable Are Web Agents at Solving Common Knowledge Work Tasks?](https://mlsanity.com/paper/2403.07718/) (2024)
- [Android in the Wild: A Large-Scale Dataset for Android Device Control](https://mlsanity.com/paper/2307.10088/) (2023)
- [ScienceAgentBench: Toward Rigorous Assessment of Language Agents for Data-Driven Scientific Discovery](https://mlsanity.com/paper/2410.05080/) (2024)
- [Windows Agent Arena: Evaluating Multi-Modal OS Agents at Scale](https://mlsanity.com/paper/2409.08264/) (2024)
- [LAB-Bench: Measuring Capabilities of Language Models for Biology Research](https://mlsanity.com/paper/2407.10362/) (2024)
- [Mobile-Env: Building Qualified Evaluation Benchmarks for LLM-GUI Interaction](https://mlsanity.com/paper/2305.08144/) (2023)
- [MatSciBench: Benchmarking the Reasoning Ability of Large Language Models in Materials Science](https://mlsanity.com/paper/2510.12171/) (2025)
- [MatTools: Benchmarking Large Language Models for Materials Science Tools](https://mlsanity.com/paper/2505.10852/) (2025)
- [GUIDE: Resolving Domain Bias in GUI Agents through Real-Time Web Video Retrieval and Plug-and-Play Annotation](https://mlsanity.com/paper/2603.26266/) (2026)

## Abstract (arXiv)

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.