Into the danger zone: stable extrapolation in high-dimensional function and operator learning

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.

Successful deep neural networks discover salient features of data. We show when and why they fail to learn out-of-distribution (OOD)-relevant representations from an in-distribution (ID) training window. This requires decoupling feature learning from data-generating-process (DGP) identifiability. From a single training window, OOD extrapolation is non-identifiable: infinitely many DGPs are $\varepsilon$-observationally equivalent on the training data but diverge arbitrarily outside it, and no in-distribution criterion alone reliably breaks the tie. A structural commitment, the feature map, label map, and model class $(\varphi, ψ, \mathcal{M})$, dictates the assumed DGP and governs OOD generalization while leaving ID performance essentially unchanged. When architecture, pretraining, augmentation, input formats, or domain knowledge implicitly inject the missing commitment, the model succeeds. When it cannot infer OOD-relevant structure from ID evidence, it fails. Changing only the representation can make the same architecture, at the same in-distribution loss, differ by ${\sim}520\times$ out of distribution. When the commitment is correct and identifiable, OOD error vanishes. For example, Fourier coordinates turn periodic extrapolation into interpolation on $\mathbb{S}^1$. The same mechanism predicts outcomes in three natural-science settings (mass-action chemistry; Kepler's-third-law exoplanet prediction, $n=2{,}362$; and cross-species coding-DNA detection) and in a 264-run positional-encoding study across Transformer, Mamba, and S4D. Finally, a controlled study shows: correct features are necessary but not sufficient. The model class must express the target, and the transformed training data must cover the relevant representation space.

Substantial efforts have been devoted to making deep learning objectives, representations, and architectures interpretable, with the goal of improving the safety, robustness, and generalisation of learning systems in diverse real-world applications. The recently proposed maximal coding rate reduction ($\mathrm{MCR}^{2}$) offers a promising information-theoretic framework for learning structured, discriminative representations of class-wise submanifolds and has inspired interpretable white-box architectures. However, we observe that $\mathrm{MCR}^{2}$ can completely fail under distribution shift, motivating our study of its out-of-distribution (OOD) generalisation limits. We establish two limitations of $\mathrm{MCR}^{2}$ for OOD generalisation. First, the $\mathrm{MCR}^{2}$ objective alone can admit complete prediction failure: a representation based entirely on unstable environmental features can achieve the global coding optimum yet fail completely after correlation reversal, despite an available perfectly stable feature. This exact-optimum example includes test inputs that cannot occur during training. Even when every possible test input can also occur during training, coding quality can be arbitrarily close to optimal while prediction error is arbitrarily close to 100%. Second, directly incorporating the invariance principle underlying widely successful invariant risk minimisation (IRM) and risk extrapolation (REx) does not eliminate this failure. The failing representation admits the same optimal coding operator across training environments, showing that shared coding optimality does not ensure stable prediction. Reliable OOD guarantees for $\mathrm{MCR}^{2}$ therefore require additional new assumptions or learning principles that establish stable predictive relationships across environments.