arXiv:2411.00835cs.LG2024-11被引 6

用卷积替代注意力,实现可扩展的深层图神经网络

Scalable Message Passing Neural Networks: No Need for Attention in Large Graph Representation Learning

  • 用卷积消息传递取代注意力机制,构建新型GNN架构
  • 在大规模图上性能媲美最先进模型,且避免计算瓶颈
  • 适合需要深层结构与高效推理的大型图学习任务

我们提出可扩展的消息传递神经网络(SMPNN),通过将标准卷积式消息传递整合到预层归一化Transformer块中,而非使用注意力机制,构建高性能的深层消息传递型图神经网络(GNN)。该设计在大规模图归纳学习中表现优异,尤其在性能上超越现有最佳图变压器(Graph Transformers),且无需昂贵的注意力机制。该架构不仅可扩展至大规模图,还使深层消息传递网络成为可能,突破了传统GNN因过度平滑限制而只能采用浅层结构的瓶颈。此外,我们基于通用逼近理论提出新的过度平滑分析,证明在图卷积背景下,残差连接对保持下游学习器的通用逼近能力至关重要;移除残差连接会导致泛化能力下降。

原文摘要 · Abstract (English)

We propose Scalable Message Passing Neural Networks (SMPNNs) and demonstrate that, by integrating standard convolutional message passing into a Pre-Layer Normalization Transformer-style block instead of attention, we can produce high-performing deep message-passing-based Graph Neural Networks (GNNs). This modification yields results competitive with the state-of-the-art in large graph transductive learning, particularly outperforming the best Graph Transformers in the literature, without requiring the otherwise computationally and memory-expensive attention mechanism. Our architecture not only scales to large graphs but also makes it possible to construct deep message-passing networks, unlike simple GNNs, which have traditionally been constrained to shallow architectures due to oversmoothing. Moreover, we provide a new theoretical analysis of oversmoothing based on universal approximation which we use to motivate SMPNNs. We show that in the context of graph convolutions, residual connections are necessary for maintaining the universal approximation properties of downstream learners and that removing them can lead to a loss of universality.

图神经网络深度学习消息传递可扩展性

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