arXiv:2506.14291cs.LGcs.SI2025-06NeurIPS被引 18

提出一套统一的图模型设计方法,实现跨数据集的通用节点预测。

Equivariance Everywhere All At Once: A Recipe for Graph Foundation Models

  • 基于对称性约束设计新型图神经网络层
  • 在29个真实数据集上实现强零样本性能
  • 适合构建可泛化的图基础模型的研究者

图机器学习模型通常针对特定任务和数据集定制,限制了其广泛适用性。为此,研究者正探索如何构建能跨任意图与特征通用的图基础模型。本文从基础原理出发,提出一套图基础模型的设计方案。核心在于系统分析模型应遵守的对称性:节点标签排列等变性、特征排列不变性,以及局部邻域内节点排列等变性。我们首先刻画了在节点与标签排列下等变、特征排列下不变的线性变换空间,并证明由此构建的网络是满足上述对称性的多重集上的通用逼近器。通过在局部邻域诱导的特征多重集上使用此类层,得到一类用于节点属性预测的图基础模型。在29个真实世界节点分类数据集上的大量实验表明,该方法兼具优异的零样本性能,且随着训练图数量增加持续提升。

原文摘要 · Abstract (English)

Graph machine learning architectures are typically tailored to specific tasks on specific datasets, which hinders their broader applicability. This has led to a new quest in graph machine learning: how to build graph foundation models capable of generalizing across arbitrary graphs and features? In this work, we present a recipe for designing graph foundation models for node-level tasks from first principles. The key ingredient underpinning our study is a systematic investigation of the symmetries that a graph foundation model must respect. In a nutshell, we argue that label permutation-equivariance alongside feature permutation-invariance are necessary in addition to the common node permutation-equivariance on each local neighborhood of the graph. To this end, we first characterize the space of linear transformations that are equivariant to permutations of nodes and labels, and invariant to permutations of features. We then prove that the resulting network is a universal approximator on multisets that respect the aforementioned symmetries. Our recipe uses such layers on the multiset of features induced by the local neighborhood of the graph to obtain a class of graph foundation models for node property prediction. We validate our approach through extensive experiments on 29 real-world node classification datasets, demonstrating both strong zero-shot empirical performance and consistent improvement as the number of training graphs increases.

图神经网络基础模型对称性

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