Organizations: Université Paris-Saclay, CentraleSupélec, CNRS, ENS Paris-Saclay · Laboratoire de Mécanique Paris-Saclay UMR 9026 · 8-10 rue Joliot Curie, 91190 Gif-sur-Yvette, France · Politecnico di Milano · P.zza Leonardo da Vinci 32, 20133 Milano, Italy · ETH AI Center · Andreasstrasse 5, 8092 Zürich, Switzerland · Department of Mechanical Engineering
Abstract
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.
Neural operators serve as fast, data-driven surrogates for scientific modeling but typically rely on a monolithic, single-pass inference procedure that struggles to resolve high-frequency details, a limitation known as spectral bias. We introduce the Iterative Refinement Neural Operator (IRNO), which augments pre-trained operators with a learned refinement module iteratively applied via fixed-point iteration. IRNO decomposes the prediction into a coarse initialization followed by successive residual corrections, paralleling classical numerical solvers. Under local assumptions, we establish contraction of the induced operator, ensuring convergence to a unique fixed point. To explicitly target high-frequency errors, we propose a progressive spectral loss that adaptively increases penalty on high-frequency components over refinement steps during training. Across physical systems, IRNO consistently lowers error, with up to 56.05% improvement on turbulent flow. On Active Matter, spectral analysis reveals that, relative to base operator, the normalized error ratios decrease to 27.72-36.10% in low-, 5.07-6.68% in mid-, and 1.48-2.04% in high-frequencies, remaining stable beyond the trained iteration count. Code is available at https://github.com/xiaotianliu-dartmouth/Iterative_Refinement_Neural_Operator
Neural operators provide fast surrogates for partial differential equation (PDE) solvers, but their reliability can degrade for high-dimensional spatial inputs and inverse or repeated inference. State-only training constrains solution values but not the learned input--output response. We study sensitivity-constrained neural operators (SC-NOs), which augment standard training with sampled solver-derived Jacobian supervision. Selected sensitivities from differentiable solvers or discrete adjoints are matched during training, allowing response information to be amortized across minibatches without imposing the full Jacobian at every update. We evaluate SC-NO on advection--diffusion and RANS--Spalart--Allmaras benchmarks, input-dimensionality scaling tests, long-horizon autoregressive rollout, and a shallow-water Tohoku tsunami source-inversion case. Sensitivity supervision improves forward prediction and yields larger gains in gradient-based inverse reconstruction of distributed fields. Scaling experiments show an improved accuracy--cost tradeoff for high-dimensional gridded inputs, while ablations indicate that state values and Jacobian information provide complementary supervision. In the tsunami case, SC-FNO reconstructs gridded seafloor deformation from sparse early gauge observations and forecasts subsequent wave propagation in a near-real-time proof-of-concept workflow. These results support sampled sensitivity supervision as a practical way to improve neural PDE surrogates when forward accuracy, inverse stability, robustness, and computational cost must be considered together.
Abdolmehdi Behroozi, Chaopeng Shen, Daniel Kifer +1
Neural operators are widely used as surrogate solution maps for partial differential equations (PDEs), but full-size models can be costly to store, deploy, and evaluate in many-query scientific workflows. This work introduces Operator Boosting, a stagewise residual-learning framework for constructing compact neural-operator surrogates directly, rather than training a large model and compressing it afterward. Starting from the empirical mean predictor in normalized output coordinates, the method trains a sequence of tiny same-family neural operators on residual fields and incorporates each correction through validation-selected shrinkage. We instantiate the framework with Fourier neural operators (FNOs), DeepONets, and convolutional neural operators (CNOs), and compare boosted tiny stacks against full-size monolithic baselines across one-, two-, and three-dimensional PDE benchmarks from PDEBench, APEBench, and The Well. Across 30 dataset-architecture pairs, 21 show positive mean accuracy gains and 17 have positive confidence intervals, while all boosted stacks reduce trainable parameter count by approximately 72-95%. Best-model comparisons show empirical Pareto improvements on 7 of 10 completed PDE benchmarks, including two-dimensional Navier-Stokes, shallow-water dynamics, Darcy flow, one-dimensional transport and reaction systems, and three-dimensional compressible Navier-Stokes. These results show that Operator Boosting often improves the empirical accuracy-parameter Pareto frontier of neural PDE surrogates, while also exposing PDE- and architecture-dependent regimes where residual boosting fails to offset compression.