Equivariance and Augmentation for Bayesian Neural Networks

Equivariant Neural Networks (ENNs) have empowered numerous applications in scientific fields. Despite their remarkable capacity for representing geometric structures, ENNs suffer from degraded expressivity when processing symmetric inputs: the output representations are invariant to transformations that extend beyond the input's symmetries. The mathematical essence of this phenomenon is that a symmetric input, after being processed by an equivariant map, experiences an increase in symmetry. While prior research has documented symmetry increase in specific cases, a rigorous understanding of its underlying causes and general reduction strategies remains lacking. In this paper, we provide a detailed and in-depth characterization of symmetry increase together with a principled framework for its reduction: (i) For any given feature space and input symmetry group, we prove that the increased symmetry admits an infimum determined by the structure of the feature space; (ii) Building on this foundation, we develop a computable algorithm to derive this infimum, and propose practical guidelines for feature design to prevent harmful symmetry increases. (iii) Under standard regularity assumptions, we demonstrate that for most equivariant maps, our guidelines effectively reduce symmetry increase. To complement our theoretical findings, we provide visualizations and experiments on both synthetic datasets and the real-world QM9 dataset. The results validate our theoretical predictions.

We explore whether intrinsic symmetries of the training data lead to conserved quantities during gradient-flow training of neural networks. Under the assumption that the loss function is analytic and non-polynomial, we prove that data symmetries generically do not induce any additional integrals of motion. For mean squared error (MSE) loss, on the other hand, there are situations in which data augmentation yields extra conserved quantities. We build a framework, utilizing \emph{tensorizable networks} to describe this phenomenon. Tensorizable networks are a family of architectures whose dependence on parameters and inputs can be separated using an intermediate representation. They include linear and polynomial networks, as well as Lightning Attention.

Symmetry is everywhere in nature and society. Geometric deep learning exploits symmetries in data to improve the performance and efficiency of deep learning systems. In this paper, we extend geometric deep learning to utilize richer symmetry structures. Specifically, we develop order-equivariant neural networks (OENN), which generalize standard graph message passing and sheaf neural networks via the theory of equivariant bundles over face posets (face categories). We (i) characterize all linear order-equivariant maps, (ii) build OENN layers, and (iii) prove universal approximation theorems (UATs) for continuous order-equivariant maps, which are new results even when restricted to sheaf neural networks (for which no UAT was known before). We illustrate the framework on graph and sheaf models. Our results can also be seen as extending the known UAT for graph neural networks to a more general setting that subsumes sheaf neural networks as well. In addition, we show that OENN can be extended further to CENN, Category-Equivariant Neural Network, which gives the general form of equivariant neural networks as well as of equivariant universal approximation theorems, allowing us to leverage categorical symmetry in data (e.g., non-invertible symmetries on multiple objects with compositional relations on those symmetries).