Universality and Approximation Rates of Graph Neural Networks with Random Features

We propose refined GRFs (GRFs++), a new class of Graph Random Features (GRFs) for efficient and accurate computations involving kernels defined on the nodes of a graph. GRFs++ resolve some of the long-standing limitations of regular GRFs, including difficulty modeling relationships between more distant nodes. They reduce dependence on sampling long graph random walks via a novel walk-stitching technique, concatenating several shorter walks without breaking unbiasedness. By applying these techniques, GRFs++ inherit the approximation quality provided by longer walks but with greater efficiency, trading sequential, inefficient sampling of a long walk for parallel computation of short walks and matrix-matrix multiplication. Furthermore, GRFs++ extend the simplistic GRFs walk termination mechanism (Bernoulli schemes with fixed halting probabilities) to a broader class of strategies, applying general distributions on the walks' lengths. This improves the approximation accuracy of graph kernels, without incurring extra computational cost. We provide empirical evaluations to showcase all our claims and complement our results with theoretical analysis.

Feedforward neural network (NN) expressivity is typically studied by emulating optimal basis-expansion schemes. While powerful, this perspective is incomplete: it primarily captures complexity through regularity, and therefore does not distinguish intuitively simple and complicated objects with comparable regularity, such as the square-root function and a typical Brownian path. The guiding message is that neural networks should be viewed not only as flexible basis functions, but also as models of computation. If a function is computable by a real-valued circuit over a prescribed elementary gate language, then it can be computed to comparable accuracy by an NN with explicit depth, width, and non-zero-parameter bounds controlled by the depth, width, gate count, and gate structure. Thus, neural-network complexity is not governed by regularity alone, but also by algorithmic complexity. We then show that any definable NN model satisfying a natural parallelization condition, allowing possibly multivariate non-linearities such as attention or layer normalization, is a universal approximator if and only if it contains a non-affine nonlinearity. The scope of our theory is illustrated by deducing universal approximation guarantees for continuous functions, minimax-optimal approximation guarantees for Besov classes, logarithmic-error complexity for holomorphic functions, and by showing that NNs can emulate numerical algorithms such as Newton-Raphson root finding and power iteration without architecture-specific arguments. Its precision is illustrated by shortest-path computation on $k$-vertex graphs: compiling the tropical dynamic-programming circuit yields NNs with O(log(1/ε)) non-zero parameters, exponentially improving in 1/ε over the generic $O(ε^{-c k^2})$ Lipschitz-approximation scale, for a constant c>0.

Graph Neural Networks (GNN) are currently the most popular approach for learning and prediction on graph-structured data and are deployed in various fields, from social network analysis to drug discovery. However, there is limited mathematical understanding of the performance of GNNs. We discuss the various perspectives used to study statistical generalisation in GNNs. We identify three broad frameworks. The first approach, rooted in learning theory, relies on uniform convergence bounds and the complexity of the hypothesis class of specific GNN architectures. This approach also builds on the expressivity of GNNs, typically studied through the lens of graph isomorphism tests. The second principle is to simplify the neural architecture by analysing GNNs under the asymptotics of infinitely many parameters or infinite graph size. This approach approximates GNNs using Gaussian processes, neural tangent kernels or graphon neural network operators, which allow studying the generalisation or stability of trained GNNs. The third framework studies GNNs under random graph models, often the contextual stochastic block model, and derives non-asymptotic error rates using tools from high-dimensional statistics. We highlight some key theoretical results and discuss a few limitations and open research questions for each perspective.