arXiv:2503.03241cs.LG2025-03AAAI被引 10

用结构熵精简图数据,提升无监督图异常检测准确率

Structural Entropy Guided Unsupervised Graph Out-Of-Distribution Detection

  • 通过编码树最小化结构熵,剔除图冗余信息
  • 多粒度对比学习在局部、全局和树层级上提升区分能力
  • 在9/10数据集上优于当前最佳方法,平均提升3.7%

随着大量无标签数据的出现,无监督图外分布(OOD)检测对保障图神经网络可靠性至关重要,可在测试阶段识别未知数据。现有方法常因图结构中的冗余信息导致性能下降,难以有效区分分布内(ID)与分布外(OOD)样本。为此,我们提出SEGO框架,将结构熵引入图分类中的无监督OOD检测。具体而言,在对比学习架构中,通过最小化结构熵构建编码树作为锚点视图,有效去除图中冗余信息并保留关键结构特征,从而捕捉ID与OOD样本间的显著差异模式。进一步设计了在局部、全局和树层级上的多粒度对比学习方案,以包含关键信息的编码树为锚点视图。在真实世界数据集上的大量实验验证了SEGO的有效性,其在10组数据集中有9组表现最优,平均提升3.7%;在FreeSolv/ToxCast数据对上比最优基线提升10.8%。

原文摘要 · Abstract (English)

With the emerging of huge amount of unlabeled data, unsupervised out-of-distribution (OOD) detection is vital for ensuring the reliability of graph neural networks (GNNs) by identifying OOD samples from in-distribution (ID) ones during testing, where encountering novel or unknown data is inevitable. Existing methods often suffer from compromised performance due to redundant information in graph structures, which impairs their ability to effectively differentiate between ID and OOD data. To address this challenge, we propose SEGO, an unsupervised framework that integrates structural entropy into OOD detection regarding graph classification. Specifically, within the architecture of contrastive learning, SEGO introduces an anchor view in the form of coding tree by minimizing structural entropy. The obtained coding tree effectively removes redundant information from graphs while preserving essential structural information, enabling the capture of distinct graph patterns between ID and OOD samples. Furthermore, we present a multi-grained contrastive learning scheme at local, global, and tree levels using triplet views, where coding trees with essential information serve as the anchor view. Extensive experiments on real-world datasets validate the effectiveness of SEGO, demonstrating superior performance over state-of-the-art baselines in OOD detection. Specifically, our method achieves the best performance on 9 out of 10 dataset pairs, with an average improvement of 3.7\% on OOD detection datasets, significantly surpassing the best competitor by 10.8\% on the FreeSolv/ToxCast dataset pair.

图神经网络异常检测无监督学习结构熵

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