模型能否外推?关键在是否具备正确的特征结构先验。
Does Your Neural Network Extrapolate? Feature Engineering as Identifiability Bias for OOD Generalization
- 用特征映射等结构先验打破分布内数据的不可识别性
- 同一架构下特征改变,分布外性能差520倍
- 适合研究外推泛化与模型可解释性的研究人员
深度神经网络成功学习数据显著特征。我们揭示其为何无法从分布内训练中学习分布外相关表征。仅靠分布内数据无法唯一确定数据生成过程(DGP),存在无穷多在训练数据上观测等价但在分布外任意发散的DGP,单一分布内准则无法可靠区分。模型的结构假设(特征映射φ、标签映射ψ、模型类ℳ)决定了隐含的DGP,影响分布外泛化但几乎不影响分布内表现。当架构、预训练、数据增强或领域知识隐式引入该结构假设时,模型成功;否则失败。仅改变表示,相同架构在相同分布内损失下,分布外性能相差约520倍。当假设正确且可识别时,分布外误差归零。例如,傅里叶坐标使圆周上的外推变为插值。该机制在三个自然科学场景(质量作用化学;开普勒第三定律系外行星预测,n=2362;跨物种编码DNA检测)和264次位置编码实验(涵盖Transformer、Mamba、S4D)中均预测成功。控制实验表明:正确特征必要但不充分,模型需能表达目标,且变换后训练数据须覆盖相关表征空间。
原文摘要 · Abstract (English)
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 $(φ, ψ, \mathcal{M})$, 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.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。