用自然语言驱动自动构建材料势模型,让非专家也能轻松开发。
Lang2MLIP: End-to-End Language-to-Machine Learning Interatomic Potential Development with Autonomous Agentic Workflows

- 通过多智能体系统将语言指令转为建模决策,动态调整流程
- 在含多种组分的固态电解质界面系统中成功构建模型
- 支持自我纠错,适合无经验的研究者使用
开发复杂材料系统的机器学习原子间势(MLIP)仍具挑战性,需同时具备原子模拟、机器学习和工作流设计的专业知识,并经历迭代式主动学习。现有自动化流程通常依赖固定阶段顺序或领域专家,难以适应异质材料体系中未知最优训练路径的情况。为降低非专家使用门槛,我们提出Lang2MLIP,一个基于大语言模型(LLM)的多智能体框架,将自然语言输入转化为端到端的MLIP开发过程。每个步骤中,决策智能体根据当前数据集、模型状态、评估结果和执行日志,自动选择优化动作。该方法无需预设流程,可在新问题出现时回溯修正早期子系统。我们在包含多种组分和界面的固态电解质界面(SEI)系统上进行了评估,结果表明基于LLM的多智能体系统是自动化MLIP开发的可行方向,显著提升可及性。
原文摘要 · Abstract (English)
Developing machine learning interatomic potentials (MLIPs) for complex materials systems remains challenging because it requires expertise in atomistic simulations, machine learning, and workflow design, as well as iterative active learning procedures. Existing automated pipelines typically assume a fixed sequence of stages or depend on domain experts, which limits their adaptability to heterogeneous materials systems where the optimal curriculum is not known in advance. To lower the barrier to developing MLIPs for non-experts, we propose Lang2MLIP, a multi-agent framework that takes natural-language input and formulates end-to-end MLIP development as a sequential decision-making problem solved by large language models (LLMs). At each step, a decision-making agent observes the current dataset, model, evaluation results, and execution log, and then automatically selects an appropriate action to improve the model. This removes the need for a predefined pipeline and enables the agent to self-correct by revisiting earlier subsystems when new failures arise. We evaluate this approach on a solid electrolyte interphase (SEI) system with multiple components and interfaces. These results suggest that LLM-based multi-agent systems are a promising direction for automating MLIP development and making it more accessible to non-experts.
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