深度网络能否从数据中学习对称性?理论揭示其依赖架构先验。
On the Ability of Deep Networks to Learn Symmetries from Data: A Neural Kernel Theory
- 基于神经核理论,在无限宽极限下分析对称性学习机制。
- 当局部数据结构强于对称诱导的非局部结构时,泛化才成功。
- 解释了标准网络无法自发学习未嵌入的对称性,适合研究者参考。
对称性(群作用下的变换)存在于许多数据集中,利用它们有望提升机器学习预测性能。本文旨在理解标准架构、标准监督训练的深度网络何时以及如何从数据中学习对称性。受现实场景启发,研究一种分类范式:训练时仅部分观察数据对称性——某些类别包含循环群的所有变换,而其他类别仅包含子集。在无限宽度极限下,借助核类比,我们推导出对称性学习的神经核理论。由于数据具有循环群结构,可在傅里叶域分析神经核的格拉姆矩阵,发现泛化误差可表征为类别分离(信号)与类别轨道密度(噪声)的函数。该表征表明,泛化仅在数据的局部结构压倒其非局部对称性结构时才能成功,且这一条件在由网络架构定义的核空间中成立。我们的理论扩展至任意有限群,包括非阿贝尔群。框架也适用于等变架构(如CNN),并复现了其在架构匹配数据内在对称性时的成功。实验上,该理论准确再现了有限宽度网络(MLP、CNN、ViT)在部分观测旋转MNIST上的泛化失败。结论是,传统深度网络缺乏机制来学习未预先嵌入架构中的对称性。本框架可指导能从数据中学习对称性的架构与训练设计。
原文摘要 · Abstract (English)
Symmetries (transformations by group actions) are present in many datasets, and leveraging them holds considerable promise for improving predictions in machine learning. In this work, we aim to understand when and how deep networks -- with standard architectures trained in a standard, supervised way -- learn symmetries from data. Inspired by real-world scenarios, we study a classification paradigm where data symmetries are only partially observed during training: some classes include all transformations of a cyclic group, while others -- only a subset. In the infinite-width limit, where kernel analogies apply, we derive a neural kernel theory of symmetry learning. The group-cyclic nature of the dataset allows us to analyze the Gram matrix of neural kernels in the Fourier domain; here we find a simple characterization of the generalization error as a function of class separation (signal) and class-orbit density (noise). This characterization reveals that generalization can only be successful when the local structure of the data prevails over its non-local, symmetry-induced structure, in the kernel space defined by the architecture. We extend our theoretical treatment to any finite group, including non-abelian groups. Our framework also applies to equivariant architectures (e.g., CNNs), and recovers their success in the special case where the architecture matches the inherent symmetry of the data. Empirically, our theory reproduces the generalization failure of finite-width networks (MLP, CNN, ViT) trained on partially observed versions of rotated-MNIST. We conclude that conventional deep networks lack a mechanism to learn symmetries that have not been explicitly embedded in their architecture a priori. Our framework could be extended to guide the design of architectures and training procedures able to learn symmetries from data.
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