用量子行走建模图结构,提升分类性能
CTQWformer: A CTQW-based Transformer for Graph Classification
- 结合连续时间量子行走与图注意力机制
- 在多个基准数据集上超越传统GNN方法
- 适合研究图神经网络与量子计算交叉的学者
图神经网络(GNN)和基于Transformer的架构在图学习中取得显著进展,但仍难以同时捕捉全局结构依赖和动态信息传播。本文提出CTQWformer,一种融合连续时间量子行走(CTQW)与GNN的混合图学习框架。该模型采用可训练的哈密顿量,融合图拓扑与节点特征,实现物理可解释的量子行走动态建模,从而捕获丰富的图结构信息。提取的基于CTQW的表示被引入两个互补模块:(i) 图Transformer模块,将终时传播概率作为结构偏差嵌入自注意力机制;(ii) 图循环模块,利用双向循环网络捕捉时间演化模式。在多个基准图分类数据集上的实验表明,CTQWformer优于图核和GNN基线方法,验证了将量子动力学融入可训练深度学习框架在图表示学习中的潜力。据我们所知,CTQWformer是首个融合CTQW结构偏置与时间演化建模的混合式Transformer,推动了图学习的发展。
原文摘要 · Abstract (English)
Graph Neural Networks (GNN) and Transformer-based architectures have achieved remarkable progress in graph learning, yet they still struggle to capture both global structural dependencies and model the dynamic information propagation. In this paper, we propose CTQWformer, a hybrid graph learning framework that integrates continuous-time quantum walks (CTQW) with GNN. CTQWformer employs a trainable Hamiltonian that fuses graph topology and node features, enabling physically grounded modeling of quantum walk dynamics that captures rich and intricate graph structure information. The extracted CTQW-based representations are incorporated into two complementary modules:(i) a Graph Transformer module that embeds final-time propagation probabilities as structural biases in the self-attention mechanism, and (ii) a Graph Recurrent Module that captures temporal evolution patterns with bidirectional recurrent networks. Extensive experiments on benchmark graph classification datasets demonstrate that CTQWformer outperforms graph kernel and GNN-based methods, demonstrating the potential of integrating quantum dynamics into trainable deep learning frameworks for graph representation learning. To the best of our knowledge, CTQWformer is the first hybrid CTQW-based Transformer, integrating CTQW-derived structural bias with temporal evolution modeling to advance graph learning.
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