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

arXiv: https://arxiv.org/abs/2605.29560 · HTML: https://mlsanity.com/paper/2605.29560/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Placed in Medical and scientific domain agents, one of 16 directions in LLM agents and tool use.
- Builds on 8 of its 42 references that are in the map.
- First posted on arXiv 28 May 2026.

## Placed in

- LLM agents and tool use / [Medical and scientific domain agents](https://mlsanity.com/agents/medical-and-scientific-domain-agents/)

## Builds on (most cited first, 8 of 8)

- [From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discovery](https://mlsanity.com/paper/2508.14111/) (2025)
- [Large Language Model Agent for Hyper-Parameter Optimization](https://mlsanity.com/paper/2402.01881/) (2024)
- [MechAgents: Large language model multi-agent collaborations can solve mechanics problems, generate new data, and integrate knowledge](https://mlsanity.com/paper/2311.08166/) (2023)
- [A Survey of Scientific Large Language Models: From Data Foundations to Agent Frontiers](https://mlsanity.com/paper/2508.21148/) (2025)
- [CheMatAgent: Enhancing LLMs for Chemistry and Materials Science through Tree-Search Based Tool Learning](https://mlsanity.com/paper/2506.07551/) (2025)
- [BatteryML:An Open-source platform for Machine Learning on Battery Degradation](https://mlsanity.com/paper/2310.14714/) (2023)
- [SimLM: Can Language Models Infer Parameters of Physical Systems?](https://mlsanity.com/paper/2312.14215/) (2023)
- [Principled Bayesian Optimisation in Collaboration with Human Experts](https://mlsanity.com/paper/2410.10452/) (2024)

## Abstract (arXiv)

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.