arXiv:2505.20034cs.LG2025-05被引 8

用波动方程建模图神经网络消息传递,提升稳定性与性能。

Graph Wave Networks

  • 将图上消息传递视为波动传播,而非热扩散。
  • 在多个基准数据集上达到当前最优(SOTA)效果。
  • 对过平滑和异质性问题有优异表现,适合复杂图任务。

动态建模作为图神经网络(GNN)中消息传递的新范式被提出。现有方法将节点间的消息传递视为热扩散过程,并利用热方程建模嵌入空间中的时间演化。然而,热方程难以刻画图信号在图信号处理中的波特性,且其本质上是含时间一阶偏导数的偏微分方程(PDE),数值解常不稳定,导致训练效率低下。本文提出将图上的消息传递视为波动传播过程,以捕捉波信号的时间演化。基于物理中的波动方程,我们创新性地构建了图波动方程,证明其可与传统谱域GNN连接,支持多种拉普拉斯算子,从而提升谱域GNN性能。图波动方程是含时间二阶偏导数的PDE,相比热方程具有更强的稳定性。理论证明其数值解恒稳定,显著提升模型效率并保障性能。大量实验表明,图波网络(GWNs)在基准数据集上实现当前最优(SOTA)且高效的表现,在应对过平滑和异质性等挑战性问题时尤为突出。

原文摘要 · Abstract (English)

Dynamics modeling has been introduced as a novel paradigm in message passing (MP) of graph neural networks (GNNs). Existing methods consider MP between nodes as a heat diffusion process, and leverage heat equation to model the temporal evolution of nodes in the embedding space. However, heat equation can hardly depict the wave nature of graph signals in graph signal processing. Besides, heat equation is essentially a partial differential equation (PDE) involving a first partial derivative of time, whose numerical solution usually has low stability, and leads to inefficient model training. In this paper, we would like to depict more wave details in MP, since graph signals are essentially wave signals that can be seen as a superposition of a series of waves in the form of eigenvector. This motivates us to consider MP as a wave propagation process to capture the temporal evolution of wave signals in the space. Based on wave equation in physics, we innovatively develop a graph wave equation to leverage the wave propagation on graphs. In details, we demonstrate that the graph wave equation can be connected to traditional spectral GNNs, facilitating the design of graph wave networks based on various Laplacians and enhancing the performance of the spectral GNNs. Besides, the graph wave equation is particularly a PDE involving a second partial derivative of time, which has stronger stability on graphs than the heat equation that involves a first partial derivative of time. Additionally, we theoretically prove that the numerical solution derived from the graph wave equation are constantly stable, enabling to significantly enhance model efficiency while ensuring its performance. Extensive experiments show that GWNs achieve SOTA and efficient performance on benchmark datasets, and exhibit outstanding performance in addressing challenging graph problems, such as over-smoothing and heterophily.

图神经网络波动方程谱方法稳定性

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