论文标题

距离编码:设计更强大的图表表示神经网络

Distance Encoding: Design Provably More Powerful Neural Networks for Graph Representation Learning

论文作者

Li, Pan, Wang, Yanbang, Wang, Hongwei, Leskovec, Jure

论文摘要

图中节点集的学习表示对于从节点 - 词性发现到链接预测和分子分类的应用至关重要。图神经网络(GNN)在图表学习方面取得了巨大成功。但是,GNNS的表达能力受1-Weisfeiler-Lehman(WL)测试的限制,因此GNNS生成了图形子结构的相同表示,实际上可能非常不同。更强大的GNN,最近通过模仿高阶WL测试而提出的,仅专注于表示整个图,并且它们在计算上效率低下,因为它们无法利用基础图的稀疏性。在这里,我们建议并数学分析一类与结构相关的特征,称为距离编码(DE)。 DE协助GNN代表任何一组节点,同时与1-WL测试相比,具有严格的表达能力。 de捕获了要学习的表示的节点集与图中的每个节点之间的距离。为了捕获距离,de可以采用各种图形距离措施,例如最短路径距离或广义的pagerank分数。我们建议GNN将DES(1)用作额外的节点特征,以及(2)作为GNN中消息聚合的控制器。两种方法都可以利用基础图的稀疏结构,从而导致计算效率和可扩展性。我们还证明,DE可以区分传统GNN总是失败的几乎所有常规图中嵌入的节点集。我们在六个真实网络上的三个任务中评估了DE:结构性角色预测,链接预测和三角预测。结果表明,我们的模型在准确性和AUROC上优于没有DE的GNNS。此外,我们的模型还大大优于其他针对上述任务设计的最先进方法。

Learning representations of sets of nodes in a graph is crucial for applications ranging from node-role discovery to link prediction and molecule classification. Graph Neural Networks (GNNs) have achieved great success in graph representation learning. However, expressive power of GNNs is limited by the 1-Weisfeiler-Lehman (WL) test and thus GNNs generate identical representations for graph substructures that may in fact be very different. More powerful GNNs, proposed recently by mimicking higher-order-WL tests, only focus on representing entire graphs and they are computationally inefficient as they cannot utilize sparsity of the underlying graph. Here we propose and mathematically analyze a general class of structure-related features, termed Distance Encoding (DE). DE assists GNNs in representing any set of nodes, while providing strictly more expressive power than the 1-WL test. DE captures the distance between the node set whose representation is to be learned and each node in the graph. To capture the distance DE can apply various graph-distance measures such as shortest path distance or generalized PageRank scores. We propose two ways for GNNs to use DEs (1) as extra node features, and (2) as controllers of message aggregation in GNNs. Both approaches can utilize the sparse structure of the underlying graph, which leads to computational efficiency and scalability. We also prove that DE can distinguish node sets embedded in almost all regular graphs where traditional GNNs always fail. We evaluate DE on three tasks over six real networks: structural role prediction, link prediction, and triangle prediction. Results show that our models outperform GNNs without DE by up-to 15\% in accuracy and AUROC. Furthermore, our models also significantly outperform other state-of-the-art methods especially designed for the above tasks.

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