论文标题

从马尔可夫链的角度对图形神经网络中过度光滑的全面分析

Comprehensive Analysis of Over-smoothing in Graph Neural Networks from Markov Chains Perspective

论文作者

Zhao, Weichen, Wang, Chenguang, Han, Congying, Guo, Tiande

论文摘要

过度平滑的问题是开发深图神经网络(GNN)的障碍。尽管已经提出了许多改善过度平滑问题的方法,但仍然缺乏对该问题的全面理解和结论。在这项工作中,我们从马尔可夫链的角度分析了过度平滑的问题。我们专注于GNN的消息传递,并首先在图表上建立GNN和Markov链之间的联系。基于相应的马尔可夫链是否是及时的,将GNN分为两类操作员一致和算子固定。接下来,我们将过度平滑的问题归因于任意初始分布的融合到固定分布。基于此,我们证明,尽管先前提出的方法可以减轻过度平滑的态度,但是这些方法无法避免过度平滑的问题。此外,我们在马尔可夫的两种类型的GNN中得出了过度平滑问题的结论。一方面,操作员一致的GNN无法避免以指数率的速度过度平滑。另一方面,操作员不一致的GNN并不总是过于平滑。此外,我们研究了时间均匀的马尔可夫链的限制分布的存在,我们从中为操作员不一致的GNN提供了足够的条件,以避免过度光滑。最后,我们设计实验以验证我们的发现。结果表明,我们提出的足够条件可以有效地改善运算符 - 不一致的GNN的过度光滑问题,并提高模型的性能。

The over-smoothing problem is an obstacle of developing deep graph neural network (GNN). Although many approaches to improve the over-smoothing problem have been proposed, there is still a lack of comprehensive understanding and conclusion of this problem. In this work, we analyze the over-smoothing problem from the Markov chain perspective. We focus on message passing of GNN and first establish a connection between GNNs and Markov chains on the graph. GNNs are divided into two classes of operator-consistent and operator-inconsistent based on whether the corresponding Markov chains are time-homogeneous. Next we attribute the over-smoothing problem to the convergence of an arbitrary initial distribution to a stationary distribution. Based on this, we prove that although the previously proposed methods can alleviate over-smoothing, but these methods cannot avoid the over-smoothing problem. In addition, we give the conclusion of the over-smoothing problem in two types of GNNs in the Markovian sense. On the one hand, operator-consistent GNN cannot avoid over-smoothing at an exponential rate. On the other hand, operator-inconsistent GNN is not always over-smoothing. Further, we investigate the existence of the limiting distribution of the time-inhomogeneous Markov chain, from which we derive a sufficient condition for operator-inconsistent GNN to avoid over-smoothing. Finally, we design experiments to verify our findings. Results show that our proposed sufficient condition can effectively improve over-smoothing problem in operator-inconsistent GNN and enhance the performance of the model.

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