将图神经网络的消息传递建模为双曲偏微分方程,提升拓扑特征学习能力。
Hyperbolic-PDE GNN: Spectral Graph Neural Networks in the Perspective of A System of Hyperbolic Partial Differential Equations
- 把消息传递看作双曲偏微分方程系统,用图谱基向量表示节点特征。
- 在多个图任务上显著提升谱图神经网络性能,超越多种基线方法。
- 适合对图神经网络机制可解释性及拓扑建模感兴趣的研究者。
图神经网络(GNN)通过消息传递机制学习图数据的拓扑特征。传统GNN在与拓扑无关的空间域中学习节点特征,难以保证对拓扑结构的有效捕捉。本文将消息传递形式化为一组双曲偏微分方程(hyperbolic PDEs),构建一个动力系统,将节点表示显式映射到由描述图拓扑结构的特征向量张成的解空间。在任意时刻,节点特征可分解为这些特征向量的线性叠加,不仅增强了消息传递的可解释性,还支持对图拓扑本质特征的显式提取。通过求解该方程组,建立了与谱图神经网络(spectral GNNs)的联系,为谱图神经网络提供了消息传递增强范式。进一步引入多项式近似任意滤波函数。大量实验表明,该双曲PDE范式兼具强灵活性,显著提升了多种谱图神经网络在不同图任务上的表现。
原文摘要 · Abstract (English)
Graph neural networks (GNNs) leverage message passing mechanisms to learn the topological features of graph data. Traditional GNNs learns node features in a spatial domain unrelated to the topology, which can hardly ensure topological features. In this paper, we formulates message passing as a system of hyperbolic partial differential equations (hyperbolic PDEs), constituting a dynamical system that explicitly maps node representations into a particular solution space. This solution space is spanned by a set of eigenvectors describing the topological structure of graphs. Within this system, for any moment in time, a node features can be decomposed into a superposition of the basis of eigenvectors. This not only enhances the interpretability of message passing but also enables the explicit extraction of fundamental characteristics about the topological structure. Furthermore, by solving this system of hyperbolic partial differential equations, we establish a connection with spectral graph neural networks (spectral GNNs), serving as a message passing enhancement paradigm for spectral GNNs.We further introduce polynomials to approximate arbitrary filter functions. Extensive experiments demonstrate that the paradigm of hyperbolic PDEs not only exhibits strong flexibility but also significantly enhances the performance of various spectral GNNs across diverse graph tasks.
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