Physics-guided diffusion models for inverse design of disordered metamaterials

Abstract: Disordered metamaterials are promising for programming physical properties across diverse applications, yet their inverse design remains challenging due to the non-intuitive structure-property relationships and large design spaces. Recent generative approaches, particularly diffusion models, have shown potential in high-dimensional inverse design tasks. However, existing methods typically rely on carefully crafted training objectives, such as conditional data-driven or physics-informed loss functions. Because these strategies are inherently task-specific, the model must be retrained from scratch whenever the design problem changes (e.g., different governing equations, boundary conditions, or design objectives), severely limiting their flexibility and generalization ability. In this work, we propose physics-guided diffusion models that leverage differentiable physics-based solvers to instantly guide the generative process for inverse design. Drawing inspiration from classifier guidance, we develop a sampling strategy that directly incorporates physics guidance into the reverse stochastic differential equations. Our approach enables task-adaptive generation using gradients from differentiable solvers, while the diffusion model itself needs to be trained only once on unlabeled data. Focusing on disordered foam metamaterials, we present three representative design tasks: (1) achieving target effective thermal conductivity, (2) matching desired load-displacement response, and (3) maximizing energy absorption involving fractures. In each scenario, the proposed method successfully generates foam-like geometries that fulfill the prescribed physical objectives. These results demonstrate the versatility, efficiency, and practicality of physics-guided diffusion models for tackling complex inverse design problems in disordered metamaterials and beyond.