arXiv:2607.21607cs.AIcs.LG2026-07

用单个数值快速判断图神经网络能否远距离传播信息。

Spectral Flow Certificates for Depth-Aware Long-Range Propagation in Graph Neural Networks

论文配图:Spectral Flow Certificates for Depth-Aware Long-Range Propagation in Graph Neural Networks
图 1 · 摘自论文原文
  • 基于归一化拉普拉斯矩阵计算谱流证书,秒级得出结果。
  • 在25种合成图上预测准确率超90%,真实分子图也表现优异。
  • 适合想避开无效训练、提前筛查图结构的GNN开发者。

图神经网络通过局部消息传递传播信息,但图结构本身可能隐性阻碍远距离任务的解决。当前缺乏低成本方法在训练前判断新图是否支持远距离信息传播。本文提出谱流证书(SFCs),仅需数秒即可从图的归一化拉普拉斯矩阵中计算出一个标量,无需模型训练或标签数据。SFC将图的代数连通性与设定的消息传递深度融合为单一数值,衡量在可用深度预算下能穿越多少关键谱瓶颈。相比静态且与深度无关的原始谱间隙,SFC随层数增加而动态变化,提供更丰富的诊断信息。相较于平均有效电阻和图直径等经典结构统计量,SFC对训练后GNN远距离精度的方差解释能力提升超过两倍。在25种合成图族(路径、环、网格、正则图、随机图)中,SFC在所有测试深度下均实现超过90%的预测解释力。该规律同样在150个来自三个独立基准数据集的真实分子图上成立,证明非合成构造偏差所致。结果表明,仅一次特征值计算即可在投入昂贵训练前识别受限于拓扑的图,为GNN部署提供原则性前置筛选工具。

原文摘要 · Abstract (English)

Graph Neural Networks propagate information through local message passing, but the graph topologies themselves can silently prevent any amount of training from solving long-range tasks. When we deploy GNNs on new graphs, there is currently no inexpensive way to know, before training begins, whether the graphs' structures will allow information to travel far enough between distant nodes. We address this gap by proposing Spectral Flow Certificates (SFCs), single scalars computed from the graphs' normalised Laplacians in seconds, requiring no model training and no labelled data. An SFC fuses a graph's algebraic connectivity with the chosen message-passing depth into one number that measures how much of the critical spectral bottleneck can be traversed within the available depth budget. Unlike raw spectral gaps, which are static and depth-agnostic, SFCs adapt as the number of layers increases and therefore carry strictly more diagnostic information when depths vary. Compared with classical structural statistics such as average effective resistance and graph diameter, SFCs explain more than twice as much variance in trained GNN long-range accuracy. Across twenty-five synthetic graph families spanning paths, cycles, grids, regular graphs, and random graphs, SFCs predict trained accuracy before any gradients are computed, achieving explanatory power above ninety percent at all tested depths. The same predictive relationships hold on one hundred fifty real molecular graph topologies drawn from three independent benchmark datasets, confirming that the findings are not artefacts of their synthetic construction. Taken together, these results show that a single eigenvalue computation is sufficient to flag topology-limited graphs before committing to expensive training pipelines, providing a principled first filter for GNN deployments.

图神经网络谱分析结构评估

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。