用图对齐任务新基准测试GNN,验证模型性能与位置编码效果。
Graph Alignment for Benchmarking Graph Neural Networks and Learning Positional Encodings
- 将图对齐作为自监督任务,生成可调难度的合成数据集。
- 实测显示异向模型在结构任务中优于各向同性模型,98%重构精度。
- 适合作为GNN性能评估或位置编码预训练的通用工具。
我们提出一种基于图对齐问题的新基准方法,该问题是组合优化任务,通过最大化重叠边来对齐两个无标签图,从而推广图同构。我们将此问题建模为自监督学习任务,并利用合成随机图及多领域真实图数据集生成图对齐数据集。针对给定图数据集,构建一系列难度递增的对齐数据集,用于评估不同架构的性能。实验表明,存在最优任务难度以实现统计上有意义的模型排序;即使仅依赖结构信息,异向模型也优于各向同性模型。进一步证明,该合成任务能捕获有意义信息:学习到的节点嵌入可用于图回归中的位置编码,或以98%准确率重建完整图结构。为支持可复现性和后续研究,我们开源了生成图对齐数据集的Python工具包,代码位于https://github.com/adrien-lagesse/graph-alignment-benchmark。
原文摘要 · Abstract (English)
We propose a novel benchmarking methodology for graph neural networks (GNNs) based on the graph alignment problem, a combinatorial optimization task that generalizes graph isomorphism by aligning two unlabeled graphs to maximize overlapping edges. We frame this problem as a self-supervised learning task and present several methods to generate graph alignment datasets using synthetic random graphs and real-world graph datasets from multiple domains. For a given graph dataset, we generate a family of graph alignment datasets with increasing difficulty, allowing us to rank the performance of various architectures. Our experiments prove that there is an optimal task difficulty for having a statistically relevant ranking of different models and that, even on a structure-only task, anisotropic models perform better compared to isotropic ones. To further prove that our synthetic task capture meaningful information, we show its effectiveness for self-supervised GNN pre-training: the learned node embeddings can be leveraged as positional encodings by transformers for graph regression or can be used to reconstruct the full structure of the graph with $98\%$ accuracy. To support reproducibility and further research, we provide an open-source Python package to generate graph alignment datasets and benchmark new GNN architectures. The source code is available at https://github.com/adrien-lagesse/graph-alignment-benchmark.
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