Generalization in Graph Neural Networks: Improved PAC-Bayesian Bounds on Graph Diffusion

Graph neural networks are widely used tools for graph prediction tasks. Motivated by their empirical performance, prior works have developed generalization bounds for graph neural networks, which scale with graph structures in terms of the maximum degree. In this paper, we present generalization bounds that instead scale with the largest singular value of the graph neural network's feature diffusion matrix. These bounds are numerically much smaller than prior bounds for real-world graphs. We also construct a lower bound of the generalization gap that matches our upper bound asymptotically. To achieve these results, we analyze a unified model that includes prior works' settings (i.e., convolutional and message-passing networks) and new settings (i.e., graph isomorphism networks). Our key idea is to measure the stability of graph neural networks against noise perturbations using Hessians. Empirically, we find that Hessian-based measurements correlate with the observed generalization gaps of graph neural networks accurately. Optimizing noise stability properties for fine-tuning pretrained graph neural networks also improves test performance on several graph-level classification tasks.Comment: 36 pages, 2 tables, 3 figures. Appeared in AISTATS 202

On Lipschitz Regularization of Convolutional Layers using Toeplitz Matrix Theory

This paper tackles the problem of Lipschitz regularization of Convolutional Neural Networks. Lipschitz regularity is now established as a key property of modern deep learning with implications in training stability, generalization, robustness against adversarial examples, etc. However, computing the exact value of the Lipschitz constant of a neural network is known to be NP-hard. Recent attempts from the literature introduce upper bounds to approximate this constant that are either efficient but loose or accurate but computationally expensive. In this work, by leveraging the theory of Toeplitz matrices, we introduce a new upper bound for convolutional layers that is both tight and easy to compute. Based on this result we devise an algorithm to train Lipschitz regularized Convolutional Neural Networks