让图神经网络既懂不确定性,又能解释决策过程。
Two Birds with One Stone: Enhancing Uncertainty Quantification and Interpretability with Graph Functional Neural Process
- 用潜在推理路径建模预测分布,实现不确定性量化。
- 在5个数据集上同时超越现有方法的准确率与可解释性。
- 适合需要可信决策的高风险场景如医疗诊断。
图神经网络在图数据上表现强大,但其预测结果常存在校准不足且缺乏可解释性,限制了其在关键领域的应用。为此,本文提出一种新型不确定性感知且可解释的图分类模型,结合图函数神经过程与图生成模型。核心思想是假设一组潜在推理路径,将其映射至概率嵌入空间;分类器的预测分布通过学习随机相关矩阵,条件于这些推理路径嵌入。图生成器则从嵌入空间解码出推理结构,以增强模型可解释性。为提升训练效率,采用模仿经典期望最大化(EM)算法的交替优化策略。该方法通用性强,可适配任意现有GNN架构。在五个图分类数据集上的实验表明,本框架在不确定性量化与GNN可解释性方面均优于当前最优方法。案例研究进一步验证解码出的推理结构能提供有意义的解释。
原文摘要 · Abstract (English)
Graph neural networks (GNNs) are powerful tools on graph data. However, their predictions are mis-calibrated and lack interpretability, limiting their adoption in critical applications. To address this issue, we propose a new uncertainty-aware and interpretable graph classification model that combines graph functional neural process and graph generative model. The core of our method is to assume a set of latent rationales which can be mapped to a probabilistic embedding space; the predictive distribution of the classifier is conditioned on such rationale embeddings by learning a stochastic correlation matrix. The graph generator serves to decode the graph structure of the rationales from the embedding space for model interpretability. For efficient model training, we adopt an alternating optimization procedure which mimics the well known Expectation-Maximization (EM) algorithm. The proposed method is general and can be applied to any existing GNN architecture. Extensive experiments on five graph classification datasets demonstrate that our framework outperforms state-of-the-art methods in both uncertainty quantification and GNN interpretability. We also conduct case studies to show that the decoded rationale structure can provide meaningful explanations.
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。