Neural Surrogate Modeling of Ultrasonic Wave Propagation in Heterogeneous Media

Neural operator surrogates (NO) approximate PDE solutions orders of magnitude faster than numerical solvers, but suffer from spectral bias: high-frequency content is systematically attenuated, limiting reliability where fine-scale structure matters. Sparse sensor measurements of the field are often available too, offering pointwise accuracy without spectral distortion but covering only a small fraction of the domain. We address this by treating NO predictions as auxiliary observations in a diffusion posterior sampling framework. Our method, FreqNO-DPS (https://github.com/niccoloperrone/FreqNO-DPS), combines an unconditional score-based diffusion prior, trained on high-fidelity simulations, with diffusion posterior sampling (DPS) conditioned on sparse observations and guided by a frozen neural operator. Naive integration reintroduces the surrogate's spectral bias; we resolve this with a closed-form, spectrally shaped guidance score that weights the surrogate by its frequency-dependent accuracy and needs no denoiser backpropagation. A distribution-free analysis bounds the approximation error across the frequency-diffusion-time plane and shows the guidance's frequency dependence is preserved regardless of distributional assumptions. On 3D elastic wavefield prediction at 5% and 2% sensor coverage, the method reaches near-zero spectral bias across all bands, where both the surrogate and sensor-only DPS show systematic high-frequency attenuation. Isotropic guidance, the natural baseline, improves pointwise accuracy but carries the bias into the posterior nearly intact, confirming that frequency-dependent calibration is essential, not merely beneficial. The framework needs only paired surrogate/reference data and exploits no problem-specific structure beyond the residual's approximate spectral diagonality, verifiable for new surrogates via the coherence diagnostic we provide.

Wave equations are fundamental to describing a vast array of physical phenomena, yet their simulation in inhomogeneous media poses a computational challenge due to the highly oscillatory nature of the solutions. To overcome the high costs of traditional solvers, we propose the Windowed Fourier Propagator (WFP), a novel neural operator that efficiently learns the solution operator. The WFP's design is rooted in the physical principle of frequency locality, where wave energy scatters primarily to adjacent frequencies. By learning a set of compact, localized propagators, each mapping an input frequency to a small window of outputs, our method avoids the complexity of dense interaction models and achieves computational efficiency. Another key feature is the explicit preservation of superposition, which enables remarkable generalization from simple training data (e.g., plane waves) to arbitrary, complex wave states. We demonstrate that the WFP provides an explainable, efficient and accurate framework for data-driven wave modeling in complex media.

Neural network surrogates are an emerging alternative to traditional electromagnetic wave simulators like finite-difference time-domain (FDTD); their goal is to replace rigorous physical simulations with pre-trained neural networks that solve wave-scattering forward and inverse problems orders of magnitude faster. However, nonrecurrent, single-step surrogates have scaled only to a few tens of simulation variables. Here, we show that this barrier can be overcome by dynamically generating salient training examples during training, rather than randomly sampling the large space of possible examples. We introduce an algorithm that runs in parallel with surrogate training, using gradient ascent to search refractive-index and source configurations for cases where the surrogate disagrees with a full-wave ground-truth simulator. We also use source and ground-truth normalization with an evolving replay dataset to stabilize and accelerate learning. Using this approach, we train a fast, single-step surrogate for two-dimensional wave scattering with up to 41,772 controllable variables, including dense, freely configurable grids of refractive indices and complex-valued sources. The resulting neural surrogate is robustly accurate across diverse structured and unstructured examples and generalizes inductively to larger domains, reaching over 3 million controllable variables without retraining, a $73.8\times$ increase. We demonstrate the surrogate on large-scale forward simulations and inverse design of freeform beam splitters and gradient-index (GRIN) lenses up to 98 wavelengths wide, showing comparable or better performance than FDTD-based designs, with speedups from $1.29\times$ to $26.5\times$. These results demonstrate a practical path toward fast, robustly accurate, inductively scalable neural simulators for photonic inverse design and other wave-scattering inverse problems.