Generative AI for discovering porous oxide materials for next-generation energy storage

The development of next-generation energy storage systems relies on discovering new materials that support multivalent-ion transport. Transition metal oxides (TMOs) are promising due to their structural versatility, high ionic conductivity, and ability to accommodate multiple charge carriers. However, their vast compositional and structural diversity makes traditional exploration inefficient. This work presents a generative AI framework combining a crystal diffusion variational autoencoder (CDVAE) and a fine-tuned large language model (LLM) to discover porous oxide materials. Thousands of candidate structures are generated and screened for structural validity, thermodynamic stability, and electronic properties using a graph-based machine learning model and density functional theory (DFT) calculations. CDVAE identifies a broader variety of structures, including five novel TMO-based candidates, while LLM excels in generating highly stable structures near equilibrium. This approach demonstrates the power of generative AI in accelerating the discovery of advanced battery materials for multivalent-ion storage.