LLaMP: Large Language Model Made Powerful for High-fidelity Materials Knowledge Retrieval

Yuan Chiang, Elvis Hsieh, Chia-Hong Chou, Janosh Riebesell

Submission Track: Full Paper

Submission Category: All of the above

Keywords: Large Language Models (LLMs), Material Science, Agent, Planning

Abstract: Materials science research requires multi-step reasoning and precise material informatics retrieval, where minor errors can propagate into significant failures in downstream experiments. Despite their general success, Large Language Models (LLMs) often struggle with hallucinations, handling domain-specific data effectively (e.g., crystal structures), and integrating experimental workflows. To address these challenges, we introduce LLaMP, a hierarchical multi-agent framework designed to emulate the materials science research workflow. The high-level supervisor agent decomposes user requests into sub-tasks and coordinates with specialized assistant agents. These assistant agents handle domain-specific tasks, such as retrieving and processing data from the Materials Project (MP) or conducting simulations as needed. This pipeline facilitates iterative refinement of material property predictions and enables the simulation of real-world research workflows. To ensure reliability, we propose a novel metric combining uncertainty and confidence estimates to evaluate the self-consistency of responses from LLaMP and other methods. Our experiments with real-world materials science tasks demonstrate LLaMP’s superior performance in material property prediction, crystal structure editing, and annealing molecular dynamics simulations using pre-trained interatomic potentials. Unlike prior work focused solely on material property prediction or discovery, LLaMP serves as a foundation for autonomous materials research by combining grounded informatics and enabling iterative experimental processes.

Submission Number: 61