Neural-Corrected Operator Learning for Homogenization and Inverse Design

In the context of computational materials science, analytical homogenization theories, such as Strong Contrast Expansion (SCE), develop PDE-induced power expansions that map microstructural statistics of material samples to their macroscopic effective properties. However, low-order truncations of such expansions for computational feasibility often trade off prediction accuracy, especially when high-order correlations, finite-resolution effects, or strong contrast regimes become important. While learned residual surrogates, e.g., neural operators, can alleviate this tradeoff, they do not ensure reliable inference of structure-property sensitivities, hampering downstream material design tasks. To this end, we propose Neural-Corrected Operator (NCO) that learns a correction directly to the analytical PDE kernel to compensate for the low-order truncation, and show that NCO intrinsically bounds sensitivity inferences. We evaluate NCO on structure-property prediction and inverse-design tasks for heterogeneous bi-phase composite materials governed by linear second-order PDEs. NCO improves the accuracy of low-order SCE models for structure-property prediction and produces sensitivities that facilitate more effective microstructure design optimization than output-level residual baselines.