Convexified Message-Passing Graph Neural Networks

원문 초록

Graph Neural Networks (GNNs) have become prominent methods for graph representation learning, demonstrating strong empirical results on diverse graph prediction tasks. In this paper, we introduce Convexified Message Passing Graph Neural Networks (CGNNs), a novel and general framework that combines the power of message-passing GNNs with the tractability of convex optimization. By mapping their nonlinear filters into a reproducing kernel Hilbert space, CGNNs transform training into a convex optimization problem, which can be solved efficiently and optimally by projected gradient methods. This convexity further allows the statistical properties of CGNNs to be analyzed accurately and rigorously. For two-layer CGNNs, we establish rigorous generalization guarantees, showing convergence to the performance of the optimal GNN. To scale to deeper architectures, we adopt a principled layer-wise training strategy. Experiments on benchmark datasets show that CGNNs significantly exceed the performance of leading GNN models, achieving 10 to 40 percent higher accuracy in most cases, underscoring their promise as a powerful and principled method with strong theoretical foundations. In rare cases where improvements are not quantitatively substantial, the convex models either slightly exceed or match the baselines, stressing their robustness and wide applicability. Though over-parameterization is often employed to enhance performance in nonconvex models, we show that our CGNNs framework yields shallow convex models that can surpass these models in both accuracy and resource efficiency.