提出多项式时间算法,高效找出图神经网络中关键信息路径。
Relevant Walk Search for Explaining Graph Neural Networks

- 用最大-乘积算法快速定位重要信息传播路径。
- 计算复杂度从指数级降至多项式级,支持大规模图分析。
- 适用于流行病学、分子和自然语言等多领域解释需求。
图神经网络(GNN)已成为图分析的重要工具,其可解释性对安全性、公平性和鲁棒性至关重要。层间相关性传播(GNN-LRP)通过评估路径(walks)的相关性,揭示网络中的重要信息流,提供优于节点/边级的高阶解释。然而,传统方法在深度网络中面临指数级计算复杂度。本文提出多项式时间算法,用于高效搜索前K个最相关的路径,显著降低计算开销,提升GNN-LRP在大规模问题上的适用性。算法基于最大-乘积算法,可在神经元层面精确求解,在节点层面近似求解。实验验证了其在流行病学、分子和自然语言任务中的性能与实用性。代码已开源:github.com/xiong-ping/rel_walk_gnnlrp。
原文摘要 · Abstract (English)
Graph Neural Networks (GNNs) have become important machine learning tools for graph analysis, and its explainability is crucial for safety, fairness, and robustness. Layer-wise relevance propagation for GNNs (GNN-LRP) evaluates the relevance of \emph{walks} to reveal important information flows in the network, and provides higher-order explanations, which have been shown to be superior to the lower-order, i.e., node-/edge-level, explanations. However, identifying relevant walks by GNN-LRP requires {\em exponential} computational complexity with respect to the network depth, which we will remedy in this paper. Specifically, we propose {\em polynomial-time} algorithms for finding top-$K$ relevant walks, which drastically reduces the computation and thus increases the applicability of GNN-LRP to large-scale problems. Our proposed algorithms are based on the \emph{max-product} algorithm -- a common tool for finding the maximum likelihood configurations in probabilistic graphical models -- and can find the most relevant walks exactly at the neuron level and approximately at the node level. Our experiments demonstrate the performance of our algorithms at scale and their utility across application domains, i.e., on epidemiology, molecular, and natural language benchmarks. We provide our codes under \href{https://github.com/xiong-ping/rel_walk_gnnlrp}{github.com/xiong-ping/rel\_walk\_gnnlrp}.
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