提出可解释的图神经网络层,参数直接揭示特征与拓扑的作用。
A Generalized Tikhonov Layer for Interpretable-by-design Graph Neural Networks

- 用可学习的节点重要性与多项式构造传播矩阵,实现可解释设计。
- 参数学习后可直接判断节点依赖自身特征或局部拓扑,且形状反映图模式。
- 单层即具全局感受野,缓解过平滑与过挤压,适合需要透明性的场景。
我们提出Tikhonov层,一种可解释性内置的图神经网络层:训练完成后,其参数可直接揭示预测所依赖的节点特征和图拓扑方面。该层的传播矩阵为闭式表达 $R = (p(L)+Q)^{-1} Q$,其中 $L$ 为归一化图拉普拉斯矩阵,$Q = diag(q_1,...,q_n)$ 为可学习的正对角节点重要性矩阵,$p(ullet)$ 为可学习多项式。对于任意输入特征 $x$,输出 $Rx$ 是广义图Tikhonov问题的精确最小化解,权衡节点级数据保真度与拓扑驱动的正则化惩罚。学习到的 $\\[\{q_i\},p\]$ 构成内建解释:大 $q_i$ 表示节点 $i$ 的自身特征主导预测,小 $q_i$ 则表明依赖局部图结构;$p$ 的形状揭示是否利用同质性、异质性或带通响应。通过专用深度Q网络传递复杂性,保持层本身透明。我们证明不同节点重要性矩阵对应不同传播算子,使解释与计算结构耦合。此外,该层在单层中提供全局感受野,缓解过平滑与过挤压。在标准图分类基准上的实验表明,模型性能匹配甚至超过不透明基线,同时生成可解释且忠实的解释。
原文摘要 · Abstract (English)
We propose the Tikhonov layer, a graph neural network layer that is interpretable by design: once trained, its learned parameters directly reveal which node features and which aspects of the graph topology were leveraged for prediction. In practice, the layer's propagation matrix takes the closed-form $R = (p(L)+Q)^{-1} Q$, where $L$ is the normalized graph Laplacian, $Q = diag(q_1,...,q_n)$ a learnable diagonal matrix of positive node-importance scores, and $p(\cdot)$ a learnable polynomial. For any input feature $x$, the layer output $Rx$ is the exact minimizer of a generalized graph Tikhonov problem that trades off node-level data fidelity against a topology-driven regularization penalty. The learned pair $\{\{q_i\},p\}$ constitutes a built-in explanation: large $q_i$ indicates that node $i$'s own features drive the prediction, while small $q_i$ signals reliance on the local graph topology; the shape of $p$ reveals whether homophily, heterophily, or a band-pass response is exploited. Expressivity is preserved by routing complexity through a dedicated, arbitrarily deep Q-network that produces the importance scores, while the Tikhonov layer itself remains transparent. We prove that distinct node-importance matrices yield distinct propagation operators, structurally coupling the explanation to the computation. Additionally, the Tikhonov layer provides, in a single layer, a global receptive field, mitigating both oversmoothing and oversquashing. Experiments on standard graph classification benchmarks confirm that the model matches (and sometimes outperforms) opaque baselines while producing interpretable and faithful 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。