Towards Understanding Generalization of Graph Neural Networks

Graph neural networks (GNNs) are widely used in machine learning for graph-structured data. Even though GNNs have achieved remarkable success in real-world applications, understanding their working mechanism in theory is still on primary stage. In this paper, we move towards this goal from the perspective of generalization. Specifically, with consideration of stochastic optimization, we establish high probability bounds of generalization gap and gradients for transductive learning algorithms. After that, we provide high probability bounds of generalization gap for popular GNNs and analyze the factors affecting their generalization capability. These theoretical results reveal how the network architecture impacts the generalization gap. Experiments on benchmark datasets validate the theoretical findings. Our results provide new insights into understanding generalization of GNNs.