Predicting Out-of-Distribution Generalization of Neural Operators via Observable Spectral Error Decomposition

Abstract: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 $h_\theta(\lambda)$ 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.

Machine Learning (cs.LG); Artificial Intelligence (cs.AI)

arXiv:2609.23529 [cs.LG]

(or arXiv:2609.23529v1 [cs.LG] for this version)

https://doi.org/10.48550/arXiv.2609.23529 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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