From Static Spectra to Operando Infrared Dynamics: Physics Informed Flow Modeling and a Benchmark

Physics-based simulations are essential for understanding the electrode-scale discharge behavior of lithium-ion batteries (LIBs) but suffer from prohibitive computational costs. To address this, we introduce a novel deep learning surrogate pipeline based on the Swin3D Transformer to predict spatiotemporal discharge dynamics directly from volumetric data. Our approach integrates two key innovations: Gaussian Positional Encoding (GPE), which enhances spatial feature representation by adapting to the complex geometry of electrode microstructures, and a specialized Temporal Encoding module to capture non-linear timeseries evolution. Experimental validation on an Electrochemical Simulation (ES) dataset demonstrates that our pipeline significantly outperforms state-of-the-art point cloud baselines in prediction accuracy. Furthermore, the proposed method reduces the computational overhead by orders of magnitude, providing a scalable and efficient framework for high-throughput battery design and optimization.

Degradation prognosis for lithium-ion cells requires forecasting the state-of-health (SOH) trajectory over future cycles. Existing data-driven approaches can produce trajectory outputs through direct regression, but lack a mechanism to propagate degradation dynamics forward in time. This paper formulates battery degradation prognosis as a world model problem, encoding raw voltage, current, and temperature time-series from each cycle into a latent state and propagating it forward via a learned dynamics transition to produce a future trajectory spanning 80 cycles. To investigate whether electrochemical knowledge improves the learned dynamics, a Single Particle Model (SPM) constraint is incorporated into the training loss. Three configurations are evaluated on the Severson LiFePO4 (LFP) dataset of 138 cells. Iterative rollout halves the trajectory forecast error compared to direct regression from the same encoder. The SPM constraint improves prediction at the degradation knee where the resistance to SOH relationship is most applicable, without changing aggregate accuracy.

Accurate, real-time, yet non-destructive estimation of internal states in lithium-ion batteries is critical for predicting degradation, optimizing usage strategies, and extending operational lifespan. Here, we introduce PINEAPPLE (Physics-Informed Neuro-Evolution Algorithm for Prognostic Parameter inference in Lithium-ion battery Electrodes), a novel framework that integrates physics-informed neural networks (PINNs) with an evolutionary search algorithm to enable rapid, scalable, and interpretable parameter inference with potential for application to next-generation batteries. The meta-learned PINN utilizes fundamental physics principles to achieve accurate zero-shot prediction of electrode behavior with test errors below 0.1$\%$ while maintaining an order-of-magnitude speed-up over conventional solvers. PINEAPPLE demonstrates robust parameter inference solely from voltage-time discharge curves across multiple batteries from the open-source CALCE repository, recovering the evolution of key internal state parameters such as Li-ion diffusion coefficients across usage cycles. Notably, the inferred cycle-dependent evolution of these parameters exhibit consistent trends across different batteries without any customized degradation physics-embedded heuristic, highlighting the effective regularizing effect and robustness that can be conferred through incorporation of fundamental physics in PINEAPPLE. By enabling computationally efficient, real-time parameter estimation, PINEAPPLE offers a promising route towards the non-destructive, physics-based characterization of inter-cell and intra-cell variability of battery modules and battery packs, thereby unlocking new opportunities for downstream on-the-fly needs in next-generation battery management systems such as individual cell-scale state-of-health diagnostics.