arXiv:2506.07854cs.LGcs.AI2025-06被引 7

让图神经网络预测更准更可靠,给出有保障的不确定性估计。

Residual Reweighted Conformal Prediction for Graph Neural Networks

  • 按图结构分组节点,分别计算置信区间,考虑不同区域差异。
  • 用额外模型预测残差,动态调整预测范围,提升精度。
  • 避免训练数据泄露,适合高风险场景如医疗、金融图分析。

图神经网络在建模关系数据方面表现优异,但在高风险领域因缺乏不确定性量化而面临挑战。基于置信度的预测(CP)可提供统计覆盖保证,但现有方法常产生过于保守的预测区间,未能考虑图的异方差性和结构偏差。尽管残差重加权的CP变体解决了部分问题,却忽略了图拓扑结构、簇内不确定性及训练集重复使用导致的数据泄露。为此,我们提出残差重加权图神经网络(RR-GNN),一种可生成最小预测集并具有可证明边缘覆盖保证的框架。其三大创新包括:1)采用图结构蒙德里安CP,根据拓扑特征将节点或边划分为社区,实现反映异质性的簇条件覆盖;2)引入残差自适应非共现性评分,通过在保留校准集上训练次级GNN估计任务特异性残差,动态调整预测区间以匹配节点或边的不确定性;3)采用交叉训练协议,在主GNN与残差预测器间交替优化,防止信息泄露的同时保持图依赖关系。我们在15个真实世界图数据集上验证了该方法,涵盖节点分类、回归和边权重预测等多样任务。相比基准方法,RR-GNN在不损失覆盖率的前提下显著提升了效率,达到当前最优水平。

原文摘要 · Abstract (English)

Graph Neural Networks (GNNs) excel at modeling relational data but face significant challenges in high-stakes domains due to unquantified uncertainty. Conformal prediction (CP) offers statistical coverage guarantees, but existing methods often produce overly conservative prediction intervals that fail to account for graph heteroscedasticity and structural biases. While residual reweighting CP variants address some of these limitations, they neglect graph topology, cluster-specific uncertainties, and risk data leakage by reusing training sets. To address these issues, we propose Residual Reweighted GNN (RR-GNN), a framework designed to generate minimal prediction sets with provable marginal coverage guarantees. RR-GNN introduces three major innovations to enhance prediction performance. First, it employs Graph-Structured Mondrian CP to partition nodes or edges into communities based on topological features, ensuring cluster-conditional coverage that reflects heterogeneity. Second, it uses Residual-Adaptive Nonconformity Scores by training a secondary GNN on a held-out calibration set to estimate task-specific residuals, dynamically adjusting prediction intervals according to node or edge uncertainty. Third, it adopts a Cross-Training Protocol, which alternates the optimization of the primary GNN and the residual predictor to prevent information leakage while maintaining graph dependencies. We validate RR-GNN on 15 real-world graphs across diverse tasks, including node classification, regression, and edge weight prediction. Compared to CP baselines, RR-GNN achieves improved efficiency over state-of-the-art methods, with no loss of coverage.

图神经网络不确定性估计置信度预测机器学习安全

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。