Deep Learning of Experimental Electrochemistry for Battery Cathodes Across Diverse Compositions

Artificial intelligence (AI) has emerged as a powerful tool in the discovery and optimization of novel battery materials. However, the adoption of AI in battery cathode representation and discovery is still limited due to the complexity of optimizing multiple performance properties and the scarcity of high-fidelity data. In this study, we present a comprehensive machine-learning model (DRXNet) for battery informatics and demonstrate the application in the discovery and optimization of disordered rocksalt (DRX) cathode materials. We have compiled the electrochemistry data of DRX cathodes over the past five years, resulting in a dataset of more than 30,000 discharge voltage profiles with 14 different metal species. Learning from this extensive dataset, our DRXNet model can automatically capture critical features in the cycling curves of DRX cathodes under various conditions. The model gives rational predictions of the discharge capacity for diverse compositions in the Li–Mn–O–F chemical space and high-entropy systems. As a universal model trained on diverse chemistries, our approach offers a data-driven solution to facilitate the rapid identification of novel cathode materials, accelerating the development of next-generation batteries for carbon neutralization.