arXiv:2501.00773cs.LGcs.AI2025-01

构建了统一评测框架,系统比较了五类图神经网络在图级任务中的表现。

OpenGLT: A Comprehensive Benchmark of Graph Neural Networks for Graph-Level Tasks

  • 提出OpenGLT框架,统一跨领域、跨任务的评估标准。
  • 20个模型在26个数据集上测试,发现无单一模型通吃所有场景。
  • 图密度和中心性可指导模型选型,适合科研与工程落地参考。

图是建模社交网络、分子结构和生物系统等复杂交互的基础数据结构。图级任务(如分子属性预测、子图计数)对这些应用至关重要。尽管图神经网络(GNNs)在该任务中展现出巨大潜力,但现有评估常受限于数据集狭窄、架构覆盖不足、任务范围有限及实验设置不一致,难以得出可靠结论。本文系统梳理五类图级GNN:基于节点、分层池化、子图、图学习和自监督学习方法,提出统一评估框架OpenGLT,涵盖社交网络、生物、化学和模式计数四个领域,分类与回归两类任务,以及干净、噪声、不平衡和少样本三种真实场景。在26个分类与回归数据集上对20个模型进行广泛实验,结果表明:(i) 无单一架构在性能与效率上全面占优——子图类模型表达力强,图学习与自监督方法鲁棒性好,节点与池化类模型效率高;(ii) 图的密度与中心性等拓扑特征可部分指导不同图特性下的模型选择。

原文摘要 · Abstract (English)

Graphs are fundamental data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which involve predicting properties or labels for entire graphs, are crucial for applications like molecular property prediction and subgraph counting. While Graph Neural Networks (GNNs) have shown significant promise for these tasks, their evaluations are often limited by narrow datasets, insufficient architecture coverage, restricted task scope and scenarios, and inconsistent experimental setups, making it difficult to draw reliable conclusions across domains. In this paper, we present a comprehensive experimental study of GNNs on graph-level tasks, systematically categorizing them into five types: node-based, hierarchical pooling-based, subgraph-based, graph learning-based, and self-supervised learning-based GNNs. We propose a unified evaluation framework OpenGLT, which standardizes evaluation across four domains (social networks, biology, chemistry, and motif counting), two task types (classification and regression), and three real-world scenarios (clean, noisy, imbalanced, and few-shot graphs). Extensive experiments on 20 models across 26 classification and regression datasets reveal that: (i) no single architecture dominates both effectiveness and efficiency universally, i.e., subgraph-based GNNs excel in expressiveness, graph learning-based and SSL-based methods in robustness, and node-based and pooling-based models in efficiency; and (ii) specific graph topological features such as density and centrality can partially guide the selection of suitable GNN architectures for different graph characteristics.

图神经网络模型评测图级任务统一框架

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