Organizations: Department of Electrical and Computer Engineering at the University at Albany, SUNY, Albany, NY · Delft University of Technology, Delft, The Netherlands · Department of Electrical and Computer Engineering at the University of Rochester, Rochester, NY · Department of Electrical and Systems Engineering at the University of Pennsylvania, Philadelphia, PA
This feature article provides an overview of the theoretical foundations for coVariance neural networks (VNNs), i.e., graph neural networks (GNNs) operating on covariance matrices as graphs. Covariance matrices are ubiquitous across domains, and hence, the deployment of GNNs often leverages graphs of pairwise statistical dependencies. Existing theoretical contributions on GNNs consider abstract graph representations and cannot accommodate the data-driven nuances associated with covariance matrices. This tutorial brings into focus various novel theoretical insights via mathematical analyses of VNNs that have broad signal processing implications, including: (i) a conceptual equivalence between VNNs and principal component analysis (PCA)-based information processing; (ii) refined stability bounds on predictive outcomes in the presence of finite sample-induced covariance matrix perturbations; and (iii) refined characterization of transferability of VNNs across multiscale datasets. The theoretical insights discussed herein provide the underlying principles and justification towards adopting VNNs over workhorse PCA-based learning pipelines, in applications where covariance matrices are useful descriptors of data structure. We also convey how impact of these foundational advances permeates to \textit{principled} designs and applications of learning methods across broad domains where covariance matrices emerge. Notably, we elucidate the conceptual insights facilitated by VNNs to the specific task of characterizing brain age gap for neurodegenerative conditions using neuroimaging datasets, a timely problem in computational neuroscience. Broader impacts to other application domains are discussed as well.
Multivariate time series contain complex patterns that span across both space and time. While covariance-based statistical tools like spatiotemporal Principal Component Analysis (ST-PCA) help identify these patterns, they are limited to linear operations and prone to estimation errors with limited data. Recent covariance-based spatiotemporal neural networks offer more stable, non-linear alternatives, but they ignore correlations across different time steps. To solve this, we introduce the Kronecker coVariance Neural Network (KVNN), a temporal graph neural network that represents the spatiotemporal covariance matrix via a sum of Kronecker products where spatial and temporal dependencies are decoupled. By implementing filtering operations on spatial and temporal components, KVNNs achieve expressive processing capabilities, admit a rigorous spectral analysis, and are provably stable to finite-sample estimation errors, ultimately addressing all of ST-PCA's limitations. We show on five real-world datasets that KVNNs achieve strong forecasting performance, often requiring significantly fewer trainable parameters than competitive methods, and are consistent under estimation noise.
Andrea Cavallo, Athanasios Georgoutsos, Elvin Isufi
We introduce a novel framework for constructing scalable and flexible covariance kernels for Gaussian processes (GPs) by directly learning the covariance structure under a regression-type parameterization induced by Vecchia approximations, using deep neural architectures. Specifically, we model kriging coefficients and conditional standard deviations, deterministic quantities that uniquely characterize the covariance, providing stable and informative learning targets. Exploiting the permutation-equivariant structure of conditioning sets in the Vecchia factorization, we derive a universal representation for permutation-preserving functions and design neural architectures that respect this symmetry, leading to improved training stability and data efficiency. The proposed approach enables expressive, non-stationary kernel learning while maintaining computational scalability, thereby bridging classical GP methodology with modern deep learning.
Graph Neural Networks (GNNs) have become the de facto standard for learning on relational data. While traditional GNNs' message passing is well suited for vector-valued node features, there are cases in which node features are better represented by probability distributions than real vectors. Concretely, when node features are Gaussians, characterized by a mean and a covariance matrix, naively concatenating their parameters into a single vector and applying standard message passing discards the geometric and algebraic structure that governs means and covariances. We propose Gaussian Sheaf Neural Networks (GSNNs), a principled framework that incorporates these inductive biases into graph-based learning. Building on the theory of cellular sheaves, we derive a new Laplacian operator that generalizes the sheaf Laplacian to this setting and preserves its key properties. We complement our theoretical contributions with experiments on synthetic and real-world data that illustrate the practical relevance of GSNNs.
André Ribeiro, Ana Luiza Tenório, Tiago da Silva +1