AI-Driven Surrogate Models for Predicting Electrode-Scale Discharge Behavior in Lithium-Ion Batteries

Physics-informed neural networks (PINNs) have emerged as a powerful tool for solving nonlinear partial differential equations (PDEs), including battery electrochemical models. They typically en-force conservation laws within the loss function to ensure physically consistent solutions. Tradi-tional numerical methods such as finite difference, finite volume, and finite element techniques, re-ly on discretization and can be computationally expensive for nonlinear systems. To address this challenge, PINNs offer improved scalability, particularly for reduced-order models like the single particle model with electrolyte (SPMe). The SPMe describes lithium-ion battery dynamics through coupled diffusion, transport, reaction kinetics, and voltage equations. Despite these advantages, training SPMe-based PINNs from scratch for different battery chemistries or operating conditions is demanding and often leads to slow convergence. To overcome this limitation, this work introduces a transfer learning framework for SPMe-PINNs. The model is first pretrained to learn general elec-trochemical dynamics and then adapted to a target battery by transferring weights, freezing se-lected layers, and fine tuning the remaining parameters, including estimating key electrochemical variables. Validation using PyBaMM demonstrates accurate voltage prediction, indicating that the proposed approach preserves electrochemical consistency while reducing training time and ena-bling efficient generalization across batteries.

Accurate prediction of thermal runaway in lithium-ion batteries is essential for ensuring the safety, efficiency, and reliability of modern energy storage systems. Conventional data-driven approaches, such as Long Short-Term Memory (LSTM) networks, can capture complex temporal dependencies but often violate thermodynamic principles, resulting in physically inconsistent predictions. Conversely, physics-based thermal models provide interpretability but are computationally expensive and difficult to parameterize for real-time applications. To bridge this gap, this study proposes a Physics-Informed Long Short-Term Memory (PI-LSTM) framework that integrates governing heat transfer equations directly into the deep learning architecture through a physics-based regularization term in the loss function. The model leverages multi-feature input sequences, including state of charge, voltage, current, mechanical stress, and surface temperature, to forecast battery temperature evolution while enforcing thermal diffusion constraints. Extensive experiments conducted on thirteen lithium-ion battery datasets demonstrate that the proposed PI-LSTM achieves an 81.9% reduction in root mean square error (RMSE) and an 81.3% reduction in mean absolute error (MAE) compared to the standard LSTM baseline, while also outperforming CNN-LSTM and multilayer perceptron (MLP) models by wide margins. The inclusion of physical constraints enhances the model's generalization across diverse operating conditions and eliminates non-physical temperature oscillations. These results confirm that physics-informed deep learning offers a viable pathway toward interpretable, accurate, and real-time thermal management in next-generation battery systems.

The Doyle-Fuller-Newman (DFN) model resolves internal electrochemical states in lithium-ion batteries with high fidelity. However, the numerical solution of its governing equations is computationally prohibitive for real-time deployment, limiting scalability from individual cells to pack and fleet-scale applications. While machine learning surrogates can substantially reduce inference latency through GPU acceleration, most existing approaches learn solution approximations tied to specific operating conditions rather than learning generalizable state-evolution dynamics. This work presents a systematic comparison of four neural network architectures (MLP, ResNet, U-Net, FNO) formulated as autoregressive state-transition operators that predict full DFN internal states across a wide range of operating conditions. To ensure a controlled architectural comparison, all models are trained under a unified framework using multi-step unrolling and current-conditioning, isolating the impact of spatial inductive bias. Results demonstrate that the U-Net's multi-scale feature hierarchy achieves a mean final-step nRMSE of 3% averaged across all internal state variables after 300-step autoregressive rollouts, while providing a 5.38x speed-up over the numerical solver. These findings highlight spatial inductive bias as a critical determinant of surrogate performance, advancing the development of surrogates for internal state observability for next-generation battery management systems and digital twins.