Nanomaterials @ Interfaces Research Group

Metamaterials, renowned for their exceptional mechanical, electromagnetic, and thermal properties, hold transformative potential across diverse applications, yet their design remains constrained by labor-intensive trial-and-error methods and limited data interoperability. Here, we introduce CrossMatAgent—a novel multi-agent framework that synergistically integrates large language models with state-of-the-art generative AI to revolutionize metamaterial design. By orchestrating a hierarchical team of agents—each specializing in tasks such as pattern analysis, architectural synthesis, prompt engineering, and supervisory feedback—our system leverages the multimodal reasoning of GPT-4o alongside the generative precision of DALL-E 3 and a fine-tuned Stable Diffusion Extra Large (XL) model. This integrated approach automates data augmentation, enhances design fidelity, and produces simulation- and 3D printing-ready metamaterial patterns. Comprehensive evaluations, including Contrastive Language–Image Pre-training-based alignment, SHapley Additive exPlanations interpretability analyses, and mechanical simulations under varied load conditions, demonstrate the framework's ability to generate diverse, reproducible, and application-ready designs. CrossMatAgent thus establishes a scalable, AI-driven paradigm that bridges the gap between conceptual innovation and practical realization, paving the way for accelerated metamaterial development.