Design-GenNO: A Physics-Informed Generative Model with Neural Operators for Inverse Microstructure Design

Abstract

Inverse microstructure design plays a central role in materials discovery, yet remains challenging due to the complexity of structure-property linkages and the scarcity of labeled training data. We propose Design-GenNO, a physics-informed generative neural operator framework that unifies generative modeling with operator learning to address these challenges. In Design-GenNO, microstructures are encoded into a low-dimensional, well-structured latent space, which serves as the generator for both reconstructing microstructures and predicting solution fields of governing PDEs. MultiONet-based decoders enable functional mappings from latent variables to both microstructures and full PDE solution fields, allowing a multitude of design objectives to be addressed without retraining. A normalizing flow prior regularizes the latent space, facilitating efficient sampling and robust gradient-based optimization. A distinctive feature of the framework is its physics-informed training strategy: by embedding PDE residuals directly into the learning objective, Design-GenNO significantly reduces reliance on labeled datasets and can even operate in a self-supervised setting. We validate the method on a suite of inverse design tasks in two-phase materials, including effective property matching, recovery of microstructures from sparse field measurements, and maximization of conductivity ratios. Across all tasks, Design-GenNO achieves high accuracy, generates diverse and physically meaningful designs, and consistently outperforms the state-of-the-art method. Moreover, it demonstrates strong extrapolation by producing microstructures with effective properties beyond the training distribution. These results establish Design-GenNO as a robust and general framework for physics-informed inverse design, offering a promising pathway toward accelerated materials discovery.