AbstainGNN: Teaching Graph Neural Networks to Abstain for Graph Classification
Authors: Xixun Lin, Zhiheng Zhou, Zhengyin Zhang, Yancheng Chen, Shuai Zhang, Ge Zhang, Shichao Zhu, Lixin Zou, +4 more
Abstract
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.
While confidence calibration is essential for trustworthy decision-making in safety-critical applications, the robustness of calibrated GNNs to adversarial structural perturbations remains largely unexplored. However, studying calibration attacks on graphs presents unique technical challenges: (1) the discrete nature of graph structures complicates gradient-based optimization, (2) existing underconfidence objectives fail to drive predictions toward uniform distributions, and (3) GNNs are highly sensitive to edge perturbations, often causing unintended label changes that violate attack constraints. To address these challenges, we propose a \textbf{Unified Graph Calibration Attack (UGCA)} framework designed for \textbf{worst-case (white-box) analysis} of GNN calibration robustness. UGCA introduces a KL-divergence loss to encourage uniform predictive distributions, a reranking mechanism to reduce label flipping, a hybrid loss to recover labels when violations occur, and beam search to explore a broader adversarial search space. We further provide theoretical insights linking model generalization, dataset complexity, and calibration vulnerability, showing that models with higher accuracy or trained on datasets with more classes are more susceptible under this threat model. Extensive experiments demonstrate that UGCA substantially increases Expected Calibration Error while preserving classification accuracy. Our code is publicly available at https://github.com/CaptainCuong/Graph-Calibration-Attack.git.
Defending Graph Neural Networks (GNNs) against adversarial attacks requires balancing accuracy and robustness, a trade-off often mishandled by traditional methods like adversarial training that intertwine these conflicting objectives within a single classifier. To overcome this limitation, we propose a self-supervised adversarial purification framework. We separate robustness from the classifier by introducing a dedicated purifier, which cleanses the input data before classification. In contrast to prior adversarial purification methods, we propose GPR-GAE, a novel graph auto-encoder (GAE), as a specialized purifier trained with a self-supervised strategy, adapting to diverse graph structures in a data-driven manner. Utilizing multiple Generalized PageRank (GPR) filters, GPR-GAE captures diverse structural representations for robust and effective purification. Our multi-step purification process further facilitates GPR-GAE to achieve precise graph recovery and robust defense against structural perturbations. Experiments across diverse datasets and attack scenarios demonstrate the state-of-the-art robustness of GPR-GAE, showcasing it as an independent plug-and-play purifier for GNN classifiers.
Graph Neural Networks (GNNs) are vulnerable to adversarial attacks, which inherently invert connectivity patterns by introducing disassortative edges in assortative graphs and assortative edges in disassortative graphs. This structural inversion creates structure-feature mismatches that disrupt neighborhood aggregation across different graph types. However, we find that existing defenses are limited, as they either treat neighborhoods as monolithic under fixed assortativity assumptions or rely on standard softmax classifiers that fail to account for perturbation-induced representation shifts. To further exploit this observation, we adopt a robustness perspective that jointly disentangles node representations and decision spaces, isolating perturbation effects while enforcing well-separated decision regions. Based on this principle, we propose Graph Joint Disentanglement Network (GJDNet), a unified framework for robust node classification across diverse graph assortativity regimes. GJDNet enhances robustness at both representation and decision levels: it employs feature-driven soft structural disentanglement with skewness-aware neighbor filtering to suppress perturbation-induced structure-feature mismatches, and introduces a Spherical Decision Boundary (SDB) to promote intra-class compactness and inter-class separation in the embedding space, thereby stabilizing decision boundaries under perturbations. Theoretical analysis provides insights into the effectiveness of the proposed disentangled representation and decision mechanisms, while extensive experiments demonstrate that GJDNet consistently achieves strong robustness across graphs with different connectivity regimes.