让图神经网络学会在不确定时拒绝预测,提升安全关键场景下的可靠性。
AbstainGNN: Teaching Graph Neural Networks to Abstain for Graph Classification

- 显式建模预测与拒识函数,利用图结构信息做决策。
- 理论推导出分类错误与拒识成本的权衡关系,优化目标更科学。
- 两阶段训练策略提升性能,适合高风险场景应用。
图分类是图数据挖掘的核心任务,具有广泛的实际应用。近年来图神经网络(GNN)在图分类上取得显著进展。然而,现有GNN通常在高不确定性或未知条件下仍强制输出预测,导致不可靠决策,严重影响下游任务,尤其在安全关键场景中。为此,我们提出AbstainGNN,一种理论驱动的带拒识能力的图分类新框架,使GNN能在不确定时主动拒绝预测。具体地,AbstainGNN显式建模预测函数与拒识函数,有效利用图结构信息。不同于现有启发式拒识方法,我们从PAC-Bayesian泛化视角理论上刻画了分类误差与拒识成本之间的权衡,并推导出统一的学习目标。基于此理论洞察,我们设计了一种高效的两阶段训练策略:先对预测函数进行热启动,再校准拒识函数。在五个基准数据集上的大量实验表明,AbstainGNN优于现有拒识方法,在相同拒识率下实现更优分类性能。
原文摘要 · Abstract (English)
Graph classification is a core task in graph data mining with widespread real-world applications. Recent advances in graph neural networks (GNNs) have led to substantial performance improvements for graph classification. However, existing GNNs are typically forced to make predictions even under high uncertainty or unknown conditions, resulting in unreliable decisions that can severely impact downstream tasks, particularly in safety-critical scenarios. To address this critical limitation, we propose AbstainGNN, a novel and theory-driven framework for graph classification with abstention, which enables GNNs to reject uncertain predictions instead of producing incorrect decisions. Specifically, AbstainGNN explicitly models both the predictive function and the abstention function, allowing for effective utilization of graph structural information. Moreover, unlike existing heuristic abstention methods, we theoretically characterize the trade-off between classification errors and rejection costs from a PAC-Bayesian generalization perspective, and derive a unified learning objective for model optimization. Guided by this theoretical insight, we further develop an efficient two-stage training strategy consisting of predictive function warm-start and abstention function calibration. Extensive experiments on five benchmark datasets show that AbstainGNN outperforms existing abstention methods, achieving superior classification performance under the same rejection rates.
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