用扩散模型生成可解释的图反事实,让模型决策更透明。
Faithful, Sufficient and Understandable: Rethinking Graph Counterfactual Explanations via Discrete Diffusion Inversion

- 用离散扩散模型和逆向生成法,在图结构上精准修改节点边
- 在4个基准上显著优于现有方法,分子数据上保持化学合理性
- 适合需要高可信度解释的医药、金融等关键领域
图神经网络在化学、生物和网络分析等领域表现优异,但缺乏内在解释,限制了其在高风险场景的应用。反事实解释通过揭示最小结构改动即可改变预测,但图结构的离散性与类别约束(如分子化合价)使有效修改难实现。现有方法或偏离数据流形,或无法覆盖完整编辑空间。本文提出GDCE-I,结合新型离散反演机制的离散去噪扩散模型,可在整个领域编辑空间中进行分布感知的修改。同时构建统一评估框架,解决评价不一致问题。在四个基准上,GDCE-I性能显著领先;在分子领域,生成结果具有可解释且符合化学规律的解。
原文摘要 · Abstract (English)
Graph Neural Networks (GNNs) achieve strong predictive performance on graph-structured data across domains such as chemistry, biology, and network analysis, yet they provide no intrinsic explanation of their predictions. This limits their adoption in high-stakes and safety-critical settings. Counterfactual explanations address this by revealing the minimal structural modifications that would change a model's prediction. On graphs, however, such a modification is hard to produce. The search space is discrete and combinatorial, and a valid answer must respect categorical node and edge types together with domain rules such as chemical valency in the case of molecular graphs. Existing explainers give up one of two things. Either edits are not held on the data manifold, or the search does not span the full edit space. We propose Graph Diffusion Counterfactual Explanation via Inversion (GDCE-I), which gives up neither. A discrete denoising diffusion model with a novel discrete inversion scheme enables distribution-aware edits leveraging the whole domain edit space. We further address the incomplete and inconsistent evaluation of graph counterfactuals by deriving a framework of explanation desiderata and applying it to every method under one shared protocol. Across four benchmarks, GDCE-I outperforms related work by a large margin on the defined framework. For the molecular domain, we further qualitatively show that GDCE-I attains interpretable in-distribution solutions.
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