Do Neural Operators Forget Geometry? The Forgetting Hypothesis in Deep Operator Learning

Neural operators provide fast surrogates for PDEs but their deterministic predictions limit their use in tasks requiring uncertainty quantification (UQ), especially under geometric variability. Existing approaches primarily model uncertainty in network parameters, largely overlooking the geometry-aware representations learned by the operator itself. We propose REEF-GP (Residual on Embedded Features Gaussian Process), a post-hoc UQ framework that fits a GP to the residuals of a frozen neural operator whose internal embeddings define the kernel feature space. Rather than learning a separate feature map, REEF-GP adapts the operator's intrinsic coordinate-feature representations to construct geometry-aware uncertainties. To ensure stability and scalability on unstructured domains, REEF-GP incorporates spectral-normalized projections, heteroscedastic geometry-aware noise, and efficient subset-based training that avoids restrictive low-rank approximations. Across five PDE benchmarks with varying geometries, REEF-GP preserves predictive accuracy while achieving calibrated uncertainty estimates competitive with deep ensembles but at a fraction of their cost. Our approach remains robust under geometric distribution shift, with uncertainty concentrating in physically meaningful regions (e.g., shock fronts). Our results demonstrate that accurate and scalable post-hoc UQ for neural operators can be achieved directly in their learned feature space, offering a practical alternative to parameter-centric approaches.

Neural networks transform data through learned representations whose geometry affects separation, contraction, and generalization. Recent work studies this geometry using discrete curvature on neighborhood graphs, suggesting Ricci-flow-like behavior across layers. We develop a smooth operator-theoretic alternative for feedforward representation snapshots. Each feature cloud induces a Gaussian-kernel diffusion Markov operator, and transport, spectral, label-boundary, and local-scale observables are derived from this single object via Bakry-Emery $Γ$-calculus. In a balanced Gaussian class-conditional snapshot model with shared covariance, the population operator has closed-form class affinities, leakage, and coarse spectra, all controlled by pairwise regularized Mahalanobis separations $c_\varepsilon^{(a,b)}$. We also prove that the resulting operator observables vary smoothly under feature perturbations, while hard neighborhood-graph diagnostics can change discontinuously. Synthetic experiments validate the closed-form Gaussian bridge, while learned MNIST experiments show that the same operator observables track training, width, and perturbation stability. Together, these results give a stable operator-geometric framework for analyzing feedforward representation geometry.

Neural operators have emerged as powerful surrogates for solving partial differential equations (PDEs), yet their reliability under distribution shift remains a critical barrier to deployment. Existing approaches to out-of-distribution (OOD) generalization in operator learning are largely empirical and black-box: they report aggregate error metrics without explaining why errors arise or when they will grow. We propose a structure-preserving framework that makes OOD generalization predictable and auditable. Our key idea is to parameterize the learned solution operator as a spectral filter $h_θ(λ)$ acting on the eigenvalues of the underlying elliptic operator, implemented via Chebyshev polynomial expansions and trained with a weak-form objective. This parameterization admits an exact decomposition of the energy-norm error into two observable components: a model-dependent spectral approximation term and a distribution-dependent spectral weighting term induced by the input. From this decomposition we derive three diagnostics: a conservative in-band supremum $\vareps_{\mathrm{sup}}$, a global RMS proxy $\vareps_{\mathrm{rms}}$, and a sample-dependent effective metric $\vareps_{\mathrm{eff}}(f)$. These diagnostics can be computed without access to ground-truth solutions. Through four controlled experiments, we show that $\vareps_{\mathrm{eff}}(f)\|f\|$ consistently predicts energy error under in-distribution, in-band spectral shift, out-of-band tail, and compound shifts, whereas global metrics can be systematically misleading. Our framework shifts OOD assessment of neural operators from black-box benchmarking to operator-structure diagnostics, providing a practical route to auditable scientific machine learning.