Inverse Materials Design by Large Language Model-Assisted Generative Framework

These authors contributed equally: Y un Hao, Che Fan. Here, we introduce AlloyGAN, a closed-loop framework that integrates Large Language Model (LLM)-assisted text mining with Conditional Generative Adversarial Networks (CGANs) to enhance data diversity and improve inverse design. For metallic glasses, the framework predicts thermodynamic properties with discrepancies of less than 8% from experiments, demonstrating its robustness. By bridging generative AI with domain knowledge and validation workflows, AlloyGAN offers a scalable approach to accelerate the discovery of materials with tailored properties, paving the way for broader applications in materials science. Materials design typically involves two fundamental problems: forward and inverse problems. The forward problem focuses on understanding the relationship between composition, processing conditions, and material properties. This understanding enables researchers to optimize alloy compositions and processing conditions to achieve enhanced performance. Conversely, the inverse problem is more prevalent in material design and poses the question: "Given the desired material properties, what composition and processing conditions are required to achieve them?" The inverse problem is particularly challenging for multi-component materials due to the vast composition space and complex interactions among components. Traditional "trial-and-error" experimental approaches are often prohibitively time-consuming and cost-ineffective [1] for such problems. Addressing these challenges thus requires innovative approaches to efficiently navigate the composition space and identify optimal solutions for materials design.