用量子计算加速图神经网络解释,实现精准无损的贡献度分析
QGShap: Quantum Acceleration for Faithful GNN Explanations
- 基于量子幅值放大技术,高效评估图节点贡献
- 在合成数据上达到与经典方法相当甚至更优的解释精度
- 适合需要高可信解释的药物发现等关键领域
图神经网络(GNN)在药物发现、社交网络分析和推荐系统等关键领域广泛应用,但其黑箱特性限制了透明性要求高的场景部署。基于谢帕利值的解释方法虽能数学严谨地量化各组件贡献,但精确计算需评估 $2^n$ 个联盟或 $n!$ 个排列,对真实图结构不可行。现有近似方法在保真度与效率间权衡,实用性受限。本文提出 QGShap,利用量子计算中的幅值放大技术,在联盟评估中实现二次加速,同时保持精确谢帕利值计算。相比经典采样或代理方法,该方法在可处理图规模下无需近似即可提供完全忠实的解释。我们在合成图数据集上进行实验,结果表明 QGShap 在所有评估指标上均保持高保真度和解释准确性,性能匹配或超越经典方法。结果说明 QGShap 不仅维持精确解释的可靠性,还能生成可读性强、稳定且符合图结构推理逻辑的解释。代码已开源:https://github.com/smlab-niser/qgshap。
原文摘要 · Abstract (English)
Graph Neural Networks (GNNs) have become indispensable in critical domains such as drug discovery, social network analysis, and recommendation systems, yet their black-box nature hinders deployment in scenarios requiring transparency and accountability. While Shapley value-based methods offer mathematically principled explanations by quantifying each component's contribution to predictions, computing exact values requires evaluating $2^n$ coalitions (or aggregating over $n!$ permutations), which is intractable for real-world graphs. Existing approximation strategies sacrifice either fidelity or efficiency, limiting their practical utility. We introduce QGShap, a quantum computing approach that leverages amplitude amplification to achieve quadratic speedups in coalition evaluation while maintaining exact Shapley computation. Unlike classical sampling or surrogate methods, our approach provides fully faithful explanations without approximation trade-offs for tractable graph sizes. We conduct empirical evaluations on synthetic graph datasets, demonstrating that QGShap achieves consistently high fidelity and explanation accuracy, matching or exceeding the performance of classical methods across all evaluation metrics. These results collectively demonstrate that QGShap not only preserves exact Shapley faithfulness but also delivers interpretable, stable, and structurally consistent explanations that align with the underlying graph reasoning of GNNs. The implementation of QGShap is available at https://github.com/smlab-niser/qgshap.
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