动态调整图神经网络中虚拟节点的连接,提升消息传递效率
Learn When and Where to Connect: Adaptive Virtual Nodes for Dynamic Message Passing on Graphs
- 根据节点重要性动态决定何时何地引入虚拟节点
- 在9个数据集上使基线模型性能提升最高达46.5%
- 适合需要高效图消息传递的节点关系建模任务
尽管虚拟节点(VNs)常用于图神经网络(MPNN)以增强消息传递,现有方法存在诸多限制:强制所有节点连接相同数量的虚拟节点、固定连接关系、忽视节点间连接的协同性。本文提出MAVN,一种端到端可微的MPNN框架,允许节点与虚拟节点间非受限连接,并根据层间节点表示的演化动态引入虚拟节点。MAVN从候选虚拟节点池中每层选择必要节点,每个选定虚拟节点连接非空节点子集,由双视角评分机制引导,同时捕捉节点对虚拟节点和虚拟节点对节点的偏好。理论证明,对于任意节点-虚拟节点连接模式,均存在一套MAVN参数可实现该模式。在9个真实世界数据集上的实验表明,MAVN持续提升基线MPNN性能,最高提升达46.5%,优于现有基线。
原文摘要 · Abstract (English)
While Virtual Nodes (VNs) are often utilized in Message Passing Neural Networks (MPNNs) to facilitate effective message passing, existing VN-based methods have limitations, such as constraining all nodes to connect to the same number of VNs, fixing the connections before applying MPNNs, and connecting a node to a VN independently of the other nodes that connect to the same VN. We propose MAVN, an end-to-end differentiable MPNN framework that allows non-constrained connections between nodes and VNs and dynamically introduces VNs on demand in response to evolving node representations across layers. Specifically, MAVN learns to adaptively determine when (at which layer) and where (to which nodes) to introduce and connect VNs based on the relative importance of connections. From a pool of candidate VNs, MAVN selects the necessary VNs in each layer, where each selected VN is connected to a nonempty subset of nodes, guided by a dual-perspective scoring mechanism that jointly captures the nodes' preferences for VNs and the VNs' preferences for nodes. We theoretically prove that for any node-VN connectivity pattern, there exists a set of MAVN's parameters that can simulate the pattern. Experiments on nine real-world datasets demonstrate that MAVN consistently improves the performance of backbone MPNNs, achieving up to 46.5% improvement over the backbones and outperforms the baselines.
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