Future Directions in the Theory of Graph Machine Learning

ML NNGTB GNN and MP GNNs
机器学习在图形上的应用,特别是使用图神经网络(GNNs),由于图形数据在生命、社会和工程科学等广泛领域的广泛应用而引起了人们的极大兴趣。尽管它们在实践中取得了成功,但我们对GNN的性质的理论理解仍然非常不完整。最近的理论进展主要集中在阐明GNN的粗粒度表达能力,主要采用组合技术。然而,这些研究与实践并不完全一致,特别是在理解使用随机一阶优化技术训练时GNN的泛化行为方面。在这篇立场论文中,我们认为图形机器学习社区需要将注意力转向开发一个平衡的图形机器学习理论,重点是更全面地理解表达能力、泛化和优化之间的相互作用。
Machine learning on graphs, especially using graph neural networks (GNNs), has seen a surge in interest due to the wide availability of graph data across a broad spectrum of disciplines, from life to social and engineering sciences. Despite their practical success, our theoretical understanding of the properties of GNNs remains highly incomplete. Recent theoretical advancements primarily focus on elucidating the coarse-grained expressive power of GNNs, predominantly employing combinatorial techniques. However, these studies do not perfectly align with practice, particularly in understanding the generalization behavior of GNNs when trained with stochastic first-order optimization techniques. In this position paper, we argue that the graph machine learning community needs to shift its attention to developing a balanced theory of graph machine learning, focusing on a more thorough understanding of the interplay of expressive power, generalization, and optimization.
许愿