Rethinking Generalization in Graph Neural Networks: A Structural Complexity Perspective
Authors: Peiyao Wang, Liang Bai, Xian Yang, Richard Yi Da Xu, Jiye Liang
Abstract
Graph neural networks (GNNs) have emerged as a fundamental tool for learning from graph-structured data, achieving strong performance across a wide range of applications. However, understanding their generalization capabilities remains challenging due to the complex structural dependencies inherent in such data. Existing generalization analyses largely follow the classical machine learning paradigm, focusing primarily on model complexity while overlooking the fundamental role of graph structure. Therefore, in this work, we systematically investigate this role by asking: does the graph structure actually influence generalization, and if so, by how much? To answer the first question and validate our intuition, we theoretically prove that incorporating more edges into the prediction process transforms the input representations to be overly accommodating to the output model, thereby inducing overfitting. To address the second question, we formulate a structural complexity measure based on the number of effective edges and derive a Rademacher complexity-based generalization bound. In doing so, we demonstrate that GNN generalization depends explicitly on structural complexity, alongside traditional parameter-dependent factors. Motivated by these theoretical findings, we propose a structural entropy regularization method. This approach controls structural complexity by regulating effective edges to balance underfitting and overfitting, ultimately improving the generalization performance of GNNs.
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.
Graph Neural Networks (GNNs) have achieved remarkable success across diverse applications, yet they remain highly vulnerable to adversarial attacks that maliciously perturb graph structure. Existing defenses often lack rigorous theoretical grounding, rely on attack-specific heuristics, or require costly retraining procedures such as adversarial training. To address these limitations, we propose Kernel-Complexity Edge Sanitization (KCES), a training-free and model-agnostic framework for defending against structural attacks. KCES is built upon Graph Kernel Complexity (GKC), a principled metric derived from the graph Gram matrix that appears in a generalization upper bound on the GNN test error. From this bound, we define an edge-specific KC score that quantifies each edge's structural influence via its induced change in GKC. KCES then identifies and prunes high-KC edges, which are empirically enriched with adversarial perturbations under structural attacks, to mitigate their harmful impact. Computationally efficient and scalable, KCES operates as a lightweight preprocessing step without retraining and can be seamlessly integrated with existing defenses. Extensive experiments demonstrate that KCES consistently outperforms representative robust baselines across diverse attack settings and scales effectively to large graphs. Supported by theoretical analysis and extensive empirical validation, KCES provides a principled and efficient framework for securing GNNs. Our code is available at https://github.com/karpning/KCScore.
Graph neural networks (GNNs) excel at aggregating neighbor information for classification, yet their performance is hindered by graph structural entanglement, where spurious correlations from semantically irrelevant neighbors contaminate node embeddings. This challenge is most acute for nodes near class boundaries in the embedding space, where amplified structural noise blurs decision boundaries and destabilizes predictions. Existing robust GNN methods largely treat all nodes uniformly, ignoring boundary vulnerabilities. In this paper, to improve classification performance, we tackle graph structural disentanglement by identifying boundary-region entanglement as the primary bottleneck and propose Boundary Embedding Shaping (BES), an adaptive contrastive learning GNN plug-in module that selectively suppresses spurious structural noise at decision boundaries with minimal model parameter perturbation. Extensive experiments demonstrate that BES consistently improves boundary discrimination and outperforms existing leading methods. Notably, BES boosts GCN performance by an average of 3.3% in node classification (up to 5.0% on WikiCS) and achieves superior accuracy in link prediction.