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

Supercharging of lithium-ion batteries (LiBs) requires robust health monitoring to ensure durability, safety, and user confidence, particularly for emerging vehicle-to-grid applications with bidirectional energy flows. Yet battery management remains largely disconnected from the material and structural origins of aging, limiting both interpretable health assessment and informed battery design. Here we propose a physics-informed learning framework with virtual sensing that infers hard-to-measure design parameters, including solid-state diffusion coefficient, electrode thickness, ion concentration, and particle size, directly from standard battery management system (BMS) measurements. Across diverse fast-charging strategies and driving profiles, embedding a digital-twin-derived particle-cracking mechanism as a soft constraint reduces trajectory and lifetime prediction errors by 6-8 times relative to state-of-the-art machine learning baselines using only 2% early-life observations. We further show that accurate degradation extrapolation does not require fully resolved governing equations; validated partial mechanisms, jointly refined with limited data, provide sufficient guidance. Virtual sensing transforms standard charging signals into latent design variables without additional sensors, bridging observable battery behavior and underlying aging processes while reducing capacity loss error by up to 39%, end-of-life (EOL) error by 17%, and prediction variability by up to 54%, enabling real-time exploration of new battery configurations. More broadly, the proposed framework establishes a practical feedback loop between deployment and development, demonstrating how real-world operation can continuously inform upstream design decisions across complex multiphysics systems.

This study investigates how automated and interoperable research infrastructures can accelerate experimental materials research, using battery formation as a case study. We introduce a methodological framework that integrates the FINALES and Kadi Research Data Management ecosystems, enabling coordinated experiment execution, data management, and analysis across distributed research infrastructures. The FINALES framework orchestrates experiment planning and execution on the POLiS Materials Acceleration Platform, while Kadi handles data management, visualization, experiment selection, and persistent storage. This interoperability enables reproducible, coordinated, end-to-end experimental workflows that connect automated systems and human-operated processes across multiple research sites. To showcase the framework's capabilities, we investigate the formation process of sodium-ion coin cells, a critical step that influences cell lifetime. Using a dataset generated through the proposed infrastructure, we analyze the relationships between formation parameters and electrochemical performance. A Gaussian process model is employed to identify regions associated with favorable performance within the investigated parameter domain while quantifying predictive uncertainty, highlighting where additional experimental evidence would be most informative. The presented workflow demonstrates that interoperable, automated infrastructures can support experimental campaigns, enhance data consistency and traceability, and support reproducible, data-driven analysis. While demonstrated through a battery application, the framework provides a general methodology for integrating distributed experimental platforms with RDM systems, transferable across materials science and engineering domains.

Public battery aging datasets are a critical asset for advanced health management, but their practical use is often limited by inconsistent formats, unclear schemas, and metadata scattered across repositories and publications. Current curation remains largely manual and hard to reproduce, while general-purpose data integration tools miss the domain-specific semantics of electrochemical time-series data. We present BatteryLake, a governed data lakehouse that turns raw public battery data into benchmark-ready assets through an agentic, physics-grounded curation framework, with three contributions. First, LLM agents extract metadata and synthesize dataset-specific converters, grounding every output in verbatim evidence and abstaining when none supports a value. Second, a human-in-the-loop mechanism frames verification as selective prediction and gates admitted data through 26 schema, statistical, and physical-plausibility rules. Third, we release an open benchmark of 41 datasets from over 25 institutions, with standardized SOH and RUL tasks, three split protocols, and eight baseline model families. The platform, benchmark, and curation protocol are publicly available at https://tianwen1209.github.io/batterylake/.