arXiv:2605.29560cs.AI2026-05KDD

用大模型代理自动推导电池参数,比传统方法更准更快。

Battery-Sim-Agent: Leveraging LLM-Agent for Inverse Battery Parameter Estimation

论文配图:Battery-Sim-Agent: Leveraging LLM-Agent for Inverse Battery Parameter Estimation
图 1 · 摘自论文原文
  • 将电池参数反演视为推理任务,让大模型在仿真闭环中自主试错
  • 在多种电池体系上性能超越贝叶斯优化等基准方法,参数估计更精准
  • 适合电池研发、科学计算与自动化建模领域的研究人员使用

高保真电池数字孪生的参数化是推动电池创新的关键但极具挑战性的逆问题。现有方法将其视为黑箱优化任务,依赖样本效率低且忽视物理机理的算法。本文提出新范式,将逆问题重构为推理任务,推出首个将大语言模型(LLM)代理与高保真电池仿真器闭环集成的框架——Battery-Sim-Agent。该代理模仿人类科学家的工作流程:解析仿真器输出的多模态反馈,基于物理知识生成解释偏差的假设,并提出结构化的参数更新方案。在涵盖多种电池化学体系、运行条件和难度级别的系统性基准测试中,该代理显著优于贝叶斯优化等强基线,在准确识别参数方面表现优异。进一步验证其在复杂长期退化拟合任务中的能力,并在真实世界电池数据集上展示实际应用价值。结果表明,基于推理的LLM代理为科学发现与电池参数估计提供了新路径。

原文摘要 · Abstract (English)

Parameterizing high-fidelity "digital twins" of batteries is a critical yet challenging inverse problem that hinders the pace of battery innovation. Prevailing methods formulate this as a black-box optimization (BBO) task, employing algorithms that are sample-inefficient and blind to the underlying physics. In this work, we introduce a new paradigm that reframes the inverse problem as a reasoning task, and present Battery-Sim-Agent, the first framework to deploy a Large Language Model (LLM) agent in a closed loop with a high-fidelity battery simulator. The agent mimics a human scientist's workflow: it interprets rich, multi-modal feedback from the simulator, forms physically-grounded hypotheses to explain discrepancies, and proposes structured parameter updates. On a systematically constructed benchmark suite spanning diverse battery chemistries, operating conditions, and difficulty levels, our agent significantly outperforms strong BBO baselines like Bayesian optimization in identifying accurate parameters. We further demonstrate the framework's capability in complex long-horizon degradation fitting tasks and validate its practical applicability on real-world battery datasets. Our results highlight the promise of LLM-agents as reasoning-based optimizers for scientific discovery and battery parameter estimation.

电池建模大模型代理参数估计数字孪生

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