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HoneyComb: A Flexible LLM-Based Agent System for Materials Science

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arxiv 2409.00135 v1 pith:A2VWHYRT submitted 2024-08-29 cs.CL cs.AI

classification cs.CLcs.AI
keywords sciencematerialshoneycombtasksknowledgeagentcapabilitiescomputational
verification ladder T0 review T1 audit T2 compute T3 formal
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The emergence of specialized large language models (LLMs) has shown promise in addressing complex tasks for materials science. Many LLMs, however, often struggle with distinct complexities of material science tasks, such as materials science computational tasks, and often rely heavily on outdated implicit knowledge, leading to inaccuracies and hallucinations.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 novel, high-quality materials science knowledge base (MatSciKB) and a sophisticated tool hub (ToolHub) to enhance its reasoning and computational capabilities tailored to materials science. 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.

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Cited by 6 Pith papers

Reviewed papers in the Pith corpus that reference this work. Sorted by Pith novelty score. Full citation record

  1. Can Multimodal LLMs See Materials Clearly? A Multimodal Benchmark on Materials Characterization

    cs.CV 2025-09 conditional novelty 6.0 of 10

    A new 1,500-question benchmark shows multimodal LLMs score about 26 to 31 points below human experts on understanding materials characterization images.

  2. HedraRAG: Coordinating LLM Generation and Database Retrieval in Heterogeneous RAG Serving

    cs.DB 2025-07 conditional novelty 6.0 of 10

    HedraRAG uses a graph abstraction and dynamic transformations to pipeline generation and retrieval stages, achieving 1.5x to 5x speedups in heterogeneous RAG serving.

  3. Stress-Testing Multimodal Foundation Models for Crystallographic Reasoning

    cs.CV 2025-06 reject novelty 6.0 of 10

    Across nine vision-language models, performance collapses when chemical composition is held out, but the reported magnitude and internal consistency of this collapse are not supported by the paper's own tables.

  4. VASP Agent: An Agentic Framework for Autonomous First-principles Calculations

    cs.AI 2025-12 conditional novelty 5.0 of 10

    An LLM-driven agent with predefined VASP workflows and parameter-checking tools completes DFT simulation tasks more reliably and accurately than standalone LLMs, with a new 80-task benchmark.

  5. A Survey of AI for Materials Science: Foundation Models, LLM Agents, Datasets, and Tools

    cs.LG 2025-06 unverdicted novelty 4.0 of 10

    This survey organizes foundation models, LLM agents, datasets, and tools in materials science into six task areas.

  6. From Text to Discovery: How Large Language Models Are Reshaping Research Across Scientific and Humanistic Disciplines

    cs.DL 2026-06 unverdicted novelty 3.0 of 10

    LLMs accelerate research workflows from idea generation to writing but introduce challenges like hallucination, bias, opacity, and ten systemic risks requiring new governance frameworks.

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