arXiv:2505.16736cs.LG2025-05被引 4

深度GNN训练难,因反向传播误差也过度平滑。

Backward Oversmoothing: why is it hard to train deep Graph Neural Networks?

  • 发现反向传播误差也会出现过度平滑现象
  • 证明深层GNN存在大量虚假极小值点
  • 解释为何实际训练中难以避免梯度消失

过度平滑长期被视为图神经网络(GNN)的主要局限:若权重有界,节点特征在每层传递中逐渐趋于无信息表示。然而,理论上若权重足够大,此现象可避免。实践中却未发生,提示需从优化角度审视问题。本文分析反向过度平滑——即从输出到输入的梯度误差也受平滑影响。非线性激活函数下,前向与反向平滑相互作用至关重要。我们证明:由于反向平滑,深层GNN必然存在大量虚假驻点——一旦最后一层训练完成,整个网络即达驻点。此时梯度接近零但损失仍高。该结论依赖于反向误差在非线性激活下仍受线性平滑影响,且输出误差均值起关键作用。此外,此现象特异于深层GNN,MLP为反例。本工作推进了对GNN优化景观的理解。

原文摘要 · Abstract (English)

Oversmoothing has long been identified as a major limitation of Graph Neural Networks (GNNs): input node features are smoothed at each layer and converge to a non-informative representation, if the weights of the GNN are sufficiently bounded. This assumption is crucial: if, on the contrary, the weights are sufficiently large, then oversmoothing may not happen. Theoretically, GNN could thus learn to not oversmooth. However it does not really happen in practice, which prompts us to examine oversmoothing from an optimization point of view. In this paper, we analyze backward oversmoothing, that is, the notion that backpropagated errors used to compute gradients are also subject to oversmoothing from output to input. With non-linear activation functions, we outline the key role of the interaction between forward and backward smoothing. Moreover, we show that, due to backward oversmoothing, GNNs provably exhibit many spurious stationary points: as soon as the last layer is trained, the whole GNN is at a stationary point. As a result, we can exhibit regions where gradients are near-zero while the loss stays high. The proof relies on the fact that, unlike forward oversmoothing, backward errors are subjected to a linear oversmoothing even in the presence of non-linear activation function, such that the average of the output error plays a key role. Additionally, we show that this phenomenon is specific to deep GNNs, and exhibit counter-example Multi-Layer Perceptron. This paper is a step toward a more complete comprehension of the optimization landscape specific to GNNs.

图神经网络优化难题梯度消失

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