提出可调扩散范围的图拉普拉斯,提升异质图长程信息捕捉能力。
Flexible Diffusion Scopes with Parameterized Laplacian for Heterophilic Graph Learning
- 设计参数化拉普拉斯矩阵,灵活控制节点间扩散距离。
- 在7个真实数据集上6个超越当前最优模型,尤其在异质图表现优异。
- 适用于需要自适应捕捉全局结构的异质图学习任务。
图神经网络(GNN)受传统图拉普拉斯范围限制,难以捕捉长程和全局拓扑信息,尤其在异质图上表现不佳。为此,本文提出一类新的参数化拉普拉斯矩阵,理论上证明其比传统拉普拉斯更具扩散距离调控灵活性,支持通过图上的扩散过程自适应捕获长程信息。我们首先证明图上扩散距离与谱距离存在序保持关系,进而表明参数化拉普拉斯能加速长程信息传播,且参数赋予扩散范围灵活性。基于此,提出拓扑引导的重连机制,以捕获异质图中的有益长程邻域信息。结合新拉普拉斯,提出两种具有灵活扩散范围的GNN:PD-GCN与PD-GAT。合成实验显示,新拉普拉斯参数与不同同质性水平下参数化GNN性能高度相关,验证了其可根据异质程度自适应捕捉全局信息的能力。在7个真实世界基准数据集上,有6个超越当前最优模型,进一步证实其优势。
原文摘要 · Abstract (English)
The ability of Graph Neural Networks (GNNs) to capture long-range and global topology information is limited by the scope of conventional graph Laplacian, leading to unsatisfactory performance on some datasets, particularly on heterophilic graphs. To address this limitation, we propose a new class of parameterized Laplacian matrices, which provably offers more flexibility in controlling the diffusion distance between nodes than the conventional graph Laplacian, allowing long-range information to be adaptively captured through diffusion on graph. Specifically, we first prove that the diffusion distance and spectral distance on graph have an order-preserving relationship. With this result, we demonstrate that the parameterized Laplacian can accelerate the diffusion of long-range information, and the parameters in the Laplacian enable flexibility of the diffusion scopes. Based on the theoretical results, we propose topology-guided rewiring mechanism to capture helpful long-range neighborhood information for heterophilic graphs. With this mechanism and the new Laplacian, we propose two GNNs with flexible diffusion scopes: namely the Parameterized Diffusion based Graph Convolutional Networks (PD-GCN) and Graph Attention Networks (PD-GAT). Synthetic experiments reveal the high correlations between the parameters of the new Laplacian and the performance of parameterized GNNs under various graph homophily levels, which verifies that our new proposed GNNs indeed have the ability to adjust the parameters to adaptively capture the global information for different levels of heterophilic graphs. They also outperform the state-of-the-art (SOTA) models on 6 out of 7 real-world benchmark datasets, which further confirms their superiority.
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