论文标题

子图神经网络

Subgraph Neural Networks

论文作者

Alsentzer, Emily, Finlayson, Samuel G., Li, Michelle M., Zitnik, Marinka

论文摘要

图形的深度学习方法在许多节点级别和图形级预测任务上实现了显着的性能。然而,尽管方法及其成功泛滥,但流行的图形神经网络(GNNS)忽略了子图,从而使子图预测任务挑战了许多有影响力的应用程序。此外,子图预测任务提出了一些独特的挑战:子图可以具有非平凡的内部拓扑结构,但还具有相对于存在的基础图的位置和外部连接信息的概念。在这里,我们介绍了Subgnn,该子图神经网络以学习分离的子图表。我们提出了一种新型的子图路由机制,该机制可以从底层图中传播子图组件之间的神经信息和随机采样的锚定斑,从而产生了高度准确的子图表。 SUBGNN指定了三个通道,每个通道旨在捕获子学拓扑的不同方面,我们提供了经验证据表明这些通道编码其预期属性。我们设计了一系列新的合成和实际子图数据集。八个数据集的子图分类的经验结果表明,SUBGNN取得了可观的性能增长,超过了强大的基线方法,包括节点级别和图形级别的GNN,比最强的基线高出19.8%。 SUBGNN在挑战生物医学数据集上表现出色,该数据集具有复杂的拓扑结构,甚至包含多个断开的组件。

Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect subgraphs, rendering subgraph prediction tasks challenging to tackle in many impactful applications. Further, subgraph prediction tasks present several unique challenges: subgraphs can have non-trivial internal topology, but also carry a notion of position and external connectivity information relative to the underlying graph in which they exist. Here, we introduce SubGNN, a subgraph neural network to learn disentangled subgraph representations. We propose a novel subgraph routing mechanism that propagates neural messages between the subgraph's components and randomly sampled anchor patches from the underlying graph, yielding highly accurate subgraph representations. SubGNN specifies three channels, each designed to capture a distinct aspect of subgraph topology, and we provide empirical evidence that the channels encode their intended properties. We design a series of new synthetic and real-world subgraph datasets. Empirical results for subgraph classification on eight datasets show that SubGNN achieves considerable performance gains, outperforming strong baseline methods, including node-level and graph-level GNNs, by 19.8% over the strongest baseline. SubGNN performs exceptionally well on challenging biomedical datasets where subgraphs have complex topology and even comprise multiple disconnected components.

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