论文标题
从局部结构到图神经网络中的大小概括
From Local Structures to Size Generalization in Graph Neural Networks
论文作者
论文摘要
图神经网络(GNNS)可以处理不同尺寸的图表,但是它们跨大小(特别是从小图到大图)概括的能力仍然不太了解。在本文中,我们确定了一种重要的数据类型,其中从小图到大图具有挑战性:局部结构取决于图形大小的图形分布。这种影响发生在多个重要的图形学习领域,包括社会和生物网络。我们首先证明,当局部结构之间存在差异时,GNN不能保证跨大小概括:“不良”的全局最小值在小图上很好,但在大图上失败了。然后,我们从经验上研究了大小化问题,并证明当局部结构存在差异时,GNN倾向于融合到非临时解决方案。最后,我们建议通过我们的发现的促进的两种改善大小泛化的方法。值得注意的是,我们提出了一项新颖的自我监督学习(SSL)任务,旨在学习出现在大图中的本地结构的有意义表示。我们的SSL任务提高了几个流行数据集的分类精度。
Graph neural networks (GNNs) can process graphs of different sizes, but their ability to generalize across sizes, specifically from small to large graphs, is still not well understood. In this paper, we identify an important type of data where generalization from small to large graphs is challenging: graph distributions for which the local structure depends on the graph size. This effect occurs in multiple important graph learning domains, including social and biological networks. We first prove that when there is a difference between the local structures, GNNs are not guaranteed to generalize across sizes: there are "bad" global minima that do well on small graphs but fail on large graphs. We then study the size-generalization problem empirically and demonstrate that when there is a discrepancy in local structure, GNNs tend to converge to non-generalizing solutions. Finally, we suggest two approaches for improving size generalization, motivated by our findings. Notably, we propose a novel Self-Supervised Learning (SSL) task aimed at learning meaningful representations of local structures that appear in large graphs. Our SSL task improves classification accuracy on several popular datasets.