Does Your Neural Network Extrapolate? Feature Engineering as Identifiability Bias for OOD Generalization

TL;DR

This paper investigates why deep neural networks often fail to generalize out-of-distribution and shows that feature engineering and model commitments are crucial for successful OOD extrapolation.

Contribution

It introduces the concept of structural commitments in models that determine OOD generalization and demonstrates how explicit feature choices can enable reliable extrapolation.

Findings

OOD extrapolation is non-identifiable from a single training window.

Correct feature commitments can eliminate OOD error.

Transforming features like Fourier coordinates improves extrapolation in various scientific tasks.

Abstract

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 $(\varphi, \psi, \mathcal{M})$, 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.