Demystifying MPNNs: Message Passing as Merely Efficient Matrix Multiplication

Abstract

While Graph Neural Networks (GNNs) have achieved remarkable success, their design largely relies on empirical intuition rather than theoretical understanding. In this paper, we present a comprehensive analysis of GNN behavior through three fundamental aspects: (1) we establish that \textbf{$k$-layer} Message Passing Neural Networks efficiently aggregate \textbf{$k$-hop} neighborhood information through iterative computation, (2) analyze how different loop structures influence neighborhood computation, and (3) examine behavior across structure-feature hybrid and structure-only tasks. For deeper GNNs, we demonstrate that gradient-related issues, rather than just over-smoothing, can significantly impact performance in sparse graphs. We also analyze how different normalization schemes affect model performance and how GNNs make predictions with uniform node features, providing a theoretical framework that bridges the gap between empirical success and theoretical understanding.