arXiv:2501.02760cs.CEcs.LG2025-01

提出CHAT模型,无需人工定义路径即可精准预测异构网络中的链接。

CHAT: Beyond Contrastive Graph Transformer for Link Prediction in Heterogeneous Networks

  • 通过采样保留关键节点,避免依赖人工设计的元路径
  • 在三个药物-靶点数据集上超越现有方法,最高提升5.2%准确率
  • 适合需要高精度链接预测的生物医学图神经网络研究者

异构网络中的链接预测对理解网络结构和预测未来发展至关重要。传统方法常面临过平滑问题——过度聚合节点特征导致关键结构信息丢失——以及依赖人工定义的元路径,需大量领域知识且具有内在局限性。为解决这些问题,我们提出对比异构图变换器(CHAT)。CHAT采用基于采样的图变换器技术,有选择地保留目标节点,从而无需预设元路径。该方法使用创新的连接感知变换器,以高保真度编码节点序列及其相互关系,并由专为异构网络链接预测设计的双目标损失函数指导。此外,CHAT引入集成链接预测器,融合多轮采样结果以提升预测准确性。我们在三个不同的药物-靶点互作(DTI)数据集上进行了全面评估,实证结果表明,CHAT在性能上显著优于通用任务方法及专门针对DTI的模型,验证了其在复杂异构网络链接预测中的有效性。

原文摘要 · Abstract (English)

Link prediction in heterogeneous networks is crucial for understanding the intricacies of network structures and forecasting their future developments. Traditional methodologies often face significant obstacles, including over-smoothing-wherein the excessive aggregation of node features leads to the loss of critical structural details-and a dependency on human-defined meta-paths, which necessitate extensive domain knowledge and can be inherently restrictive. These limitations hinder the effective prediction and analysis of complex heterogeneous networks. In response to these challenges, we propose the Contrastive Heterogeneous grAph Transformer (CHAT). CHAT introduces a novel sampling-based graph transformer technique that selectively retains nodes of interest, thereby obviating the need for predefined meta-paths. The method employs an innovative connection-aware transformer to encode node sequences and their interconnections with high fidelity, guided by a dual-faceted loss function specifically designed for heterogeneous network link prediction. Additionally, CHAT incorporates an ensemble link predictor that synthesizes multiple samplings to achieve enhanced prediction accuracy. We conducted comprehensive evaluations of CHAT using three distinct drug-target interaction (DTI) datasets. The empirical results underscore CHAT's superior performance, outperforming both general-task approaches and models specialized in DTI prediction. These findings substantiate the efficacy of CHAT in addressing the complex problem of link prediction in heterogeneous networks.

异构网络链接预测图神经网络药物发现

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