The emergence of Multimodal Large Language Models (MLLMs) that integrate vision and language modalities has unlocked new potentials for scientific reasoning, outperforming prior benchmarks in both natural language and coding domains. Current materials science evaluation datasets such as MaScQA and SciQA remain largely text-based and fail to capture the visual and research-level analytic complexity required in materials discovery and design. We introduce MatVQA, a scalable benchmark specifically designed to address this gap. Generated via an automated pipeline, MArxivAgent, from recent materials literature, MatVQA features 1672 questions across four critical structure-property-performance (SPP) reasoning tasks. Uniquely, MatVQA employs an iterative process to eliminate textual shortcuts, compelling MLLMs to perform fine-grained, low-level visual analysis of material imagery (e.g., microscopy, diffraction patterns) integrated with multi-step scientific reasoning. Benchmarking 19 open- and closed-source MLLMs on MatVQA reveals substantial gaps in current multimodal reasoning capabilities. The MatVQA benchmark is publicly available[<https://huggingface.co/datasets/trqcbf/matvqa_v2>] to facilitate further research on applying MLLMs to complex materials science problems.

Existing benchmarks that assess Language Models (LMs) as Language Agents (LAs) for tool use primarily focus on stateless, single-turn interactions or partial evaluations, such as tool selection in a single turn, overlooking the inherent stateful nature of interactions in multi-turn applications. To fulfill this gap, we propose DialogTool, a multi-turn dialogue dataset with stateful tool interactions considering the whole life cycle of tool use, across six key tasks in three stages: 1) tool creation; 2) tool utilization: tool awareness, tool selection, tool execution; and 3) role-consistent response: response generation and role play. Furthermore, we build VirtualMobile – an embodied virtual mobile evaluation environment to simulate API calls and assess the robustness of the created APIs. Taking advantage of these artifacts, we conduct comprehensive evaluation on 13 distinct open- and closed-source LLMs and provide detailed analysis at each stage, revealing that the existing state-of-the-art LLMs still cannot perform well to use tools over long horizons .

The emergence of specialized large language models (LLMs) has shown promise in addressing complex tasks in materials science. Many LLMs, however, often struggle with the distinct complexities of materials science tasks, such as computational challenges, and rely heavily on outdated implicit knowledge, leading to inaccuracies and hallucinations. To address these challenges, we introduce HoneyComb, the first LLM-based agent system specifically designed for materials science. HoneyComb leverages a reliable, high-quality materials science knowledge base (MatSciKB) and a sophisticated tool hub (ToolHub) tailored specifically for materials science to enhance its reasoning and computational capabilities. MatSciKB is a curated, structured knowledge collection based on reliable literature, while ToolHub employs an Inductive Tool Construction method to generate, decompose, and refine API tools for materials science. Additionally, HoneyComb leverages a retriever module that adaptively selects the appropriate knowledge source or tools for specific tasks, thereby ensuring accuracy and relevance. Our results demonstrate that HoneyComb significantly outperforms baseline models across various tasks in materials science, effectively bridging the gap between current LLM capabilities and the specialized needs of this domain. Furthermore, our adaptable framework can be easily extended to other scientific domains, highlighting its potential for broad applicability in advancing scientific research and applications.