论文标题

要理解图形神经网络:算法展开视角

Towards Understanding Graph Neural Networks: An Algorithm Unrolling Perspective

论文作者

Zhang, Zepeng, Zhao, Ziping

论文摘要

图神经网络(GNN)在各种应用中都表现出了出色的性能。然而,其背后的工作机制仍然神秘。 GNN模型旨在学习图形结构数据的有效表示,该数据本质上与图形信号denoising(GSD)的原理相吻合。算法展开是一种“学习优化”技术的算法,由于其在构建高效且可解释的神经网络体系结构方面的前景,引起了人们的关注。在本文中,我们引入了基于GSD问题的截断优化算法(例如梯度下降和近端梯度下降)构建的一类展开网络。它们被证明与许多流行的GNN模型紧密相连,因为这些GNN中的远期传播实际上是为特定GSD提供服务的展开网络。此外,GNN模型的训练过程可以看作是在较低级别的GSD问题中解决双重优化问题。这种联系带来了GNN的新景,因为我们可以尝试从GSD对应物中理解它们的实际功能,并且还可以激励设计新的GNN模型。基于算法展开的观点,一个名为UGDGNN的表达模型,即展开的梯度下降GNN,进一步提出了继承有吸引力的理论属性的。在七个基准数据集上进行的大量数值模拟表明,UGDGNN可以比最先进的模型实现卓越或竞争性的性能。

The graph neural network (GNN) has demonstrated its superior performance in various applications. The working mechanism behind it, however, remains mysterious. GNN models are designed to learn effective representations for graph-structured data, which intrinsically coincides with the principle of graph signal denoising (GSD). Algorithm unrolling, a "learning to optimize" technique, has gained increasing attention due to its prospects in building efficient and interpretable neural network architectures. In this paper, we introduce a class of unrolled networks built based on truncated optimization algorithms (e.g., gradient descent and proximal gradient descent) for GSD problems. They are shown to be tightly connected to many popular GNN models in that the forward propagations in these GNNs are in fact unrolled networks serving specific GSDs. Besides, the training process of a GNN model can be seen as solving a bilevel optimization problem with a GSD problem at the lower level. Such a connection brings a fresh view of GNNs, as we could try to understand their practical capabilities from their GSD counterparts, and it can also motivate designing new GNN models. Based on the algorithm unrolling perspective, an expressive model named UGDGNN, i.e., unrolled gradient descent GNN, is further proposed which inherits appealing theoretical properties. Extensive numerical simulations on seven benchmark datasets demonstrate that UGDGNN can achieve superior or competitive performance over the state-of-the-art models.

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