Explainable and Optuna-optimized machine learning for battery thermal runaway prediction under class imbalance conditions

Modern energy storage systems for both power and transportation are highly related to lithium-ion batteries (LIBs). However, their safety depends on a potentially hazardous failure mode known as thermal runaway (TR). Predicting and classifying TR causes can widely enhance the safety of power and transportation systems. This paper presents an advanced machine learning method for forecasting and classifying the causes of TR. A generative model for synthetic data generation was used to handle class imbalance in the dataset. Hyperparameter optimization was conducted using Optuna for four classifiers: Support Vector Machine (SVM), Multi-Layer Perceptron (MLP), tabular network (TabNet), and Extreme Gradient Boosting (XGBoost). A three-fold cross-validation approach was used to guarantee a robust evaluation. An open-source database of LIB failure events is used for model training and testing. The XGBoost model outperforms the other models across all TR categories by achieving 100% accuracy and a high recall (1.00). Model results were interpreted using SHapley Additive exPlanations analysis to investigate the most significant factors in TR predictors. The findings show that important TR indicators include energy adjusted for heat and weight loss, heater power, average cell temperature upon activation, and heater duration. These findings guide the design of safer battery systems and preventive monitoring systems for real applications. They can help experts develop more efficient battery management systems, thereby improving the performance and longevity of battery-operated devices. By enhancing the predictive knowledge of temperature-driven failure mechanisms in LIBs, the study directly advances thermal analysis and energy storage safety domains.