arXiv:2412.02285cs.LGcs.AI2024-12被引 4

用量子行走生成节点状态,提升图注意力模型的结构感知能力

GQWformer: A Quantum-based Transformer for Graph Representation Learning

  • 将量子行走用于图结构编码,生成含结构信息的节点量子态
  • 在5个公开数据集上超越现有最先进图分类方法
  • 适合对量子计算与图神经网络交叉研究感兴趣的读者

图变压器(GTs)通过全局注意力机制在图表示学习中展现出显著优势。然而,其自注意力机制常忽视图结构中的归纳偏置,难以有效捕捉关键结构信息。为此,我们提出一种新方法,利用量子技术将图的归纳偏置融入自注意力机制。本文引入图量子行走变压器(GQWformer),一个突破性的图神经网络框架,通过在属性图上进行量子行走生成节点量子态。这些量子态蕴含丰富的结构特征,作为变压器的归纳偏置,从而生成更具意义的注意力分数。随后结合循环神经网络,增强模型对局部与全局信息的聚焦能力。我们在五个公开数据集上进行了全面实验,结果明确表明,GQWformer优于现有最先进的图分类算法。这些发现凸显了将量子计算方法与传统图神经网络结合的巨大潜力,为图表示学习领域提供了未来研究与应用的崭新方向。

原文摘要 · Abstract (English)

Graph Transformers (GTs) have demonstrated significant advantages in graph representation learning through their global attention mechanisms. However, the self-attention mechanism in GTs tends to neglect the inductive biases inherent in graph structures, making it chanllenging to effectively capture essential structural information. To address this issue, we propose a novel approach that integrate graph inductive bias into self-attention mechanisms by leveraging quantum technology for structural encoding. In this paper, we introduce the Graph Quantum Walk Transformer (GQWformer), a groundbreaking GNN framework that utilizes quantum walks on attributed graphs to generate node quantum states. These quantum states encapsulate rich structural attributes and serve as inductive biases for the transformer, thereby enabling the generation of more meaningful attention scores. By subsequently incorporating a recurrent neural network, our design amplifies the model's ability to focus on both local and global information. We conducted comprehensive experiments across five publicly available datasets to evaluate the effectiveness of our model. These results clearly indicate that GQWformer outperforms existing state-of-the-art graph classification algorithms. These findings highlight the significant potential of integrating quantum computing methodologies with traditional GNNs to advance the field of graph representation learning, providing a promising direction for future research and applications.

图神经网络量子计算注意力机制

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