The quality of signal propagation in message-passing graph neural networks (GNNs) strongly influences their expressivity as has been observed in recent works. In particular, for prediction tasks relying on long-range interactions, recursive aggregation of node features can lead to an undesired phenomenon called "oversquashing". We present a framework for analyzing oversquashing based on information contraction. Our analysis is guided by a model of reliable computation due to von Neumann that lends a new insight into oversquashing as signal quenching in noisy computation graphs. Building on this, we propose a graph rewiring algorithm aimed at alleviating oversquashing. Our algorithm employs a random local edge flip primitive motivated by an expander graph construction. We compare the spectral expansion properties of our algorithm with that of an existing curvature-based non-local rewiring strategy. Synthetic experiments show that while our algorithm in general has a slower rate of expansion, it is overall computationally cheaper, preserves the node degrees exactly and never disconnects the graph.
Cross-attentive Cohesive Subgraph Embedding to Mitigate Oversquashing in GNNs
Department of Computer Science, Georgia State University(佐治亚州立大学计算机科学系);Department of Data Science and Analytics, Kennesaw State University(肯尼索州立大学数据科学与分析系)
Beyond Oversquashing: Understanding Signal Propagation in GNNs Via Observables
Technion - Israel Institute of Technology, Faculty of Mathematics(技术离子-以色列理工学院,数学系);Technical University of Munich, School of Computation, Information and Technology(慕尼黑技术大学,计算、信息与技术学院);Munich Center for Machine Learning(慕尼黑机器学习中心)
Sketch-Augmented Features Improve Learning Long-Range Dependencies in Graph Neural Networks
Department of Computer Science, University of Chicago(芝加哥大学计算机科学系);Leadership Computing Facility, Argonne National Laboratory(阿贡国家实验室领导计算设施);Department of Statistics, University of Chicago(芝加哥大学统计系);NSF-Simons National Institute for Theory and Mathematics in Biology(国家理论与生物数学研究所)
本文提出将随机化全局嵌入(Sketched Random Features)注入标准图神经网络,以缓解过度挤压、过度平滑和表达力受限问题,从而高效捕获长程依赖并在真实图任务上持续提升性能。
SCNode: Spatial and Contextual Coordinates for Graph Representation Learning
Department of Mathematical Science(数学科学系);The University of Texas at Dallas(德克萨斯大学达拉斯分校);Department of Mathematics(数学系);Florida State University(佛罗里达州立大学);Department of Computer Science(计算机科学系);AI Initiative(人工智能计划);University of Central Florida(中央佛罗里达大学)
Weizmann Institute of Science(魏茨曼科学研究所);MIT CSAIL(麻省理工学院计算机科学与人工智能实验室);NVIDIA Research(英伟达研究院);Meta AI Research Centre for Artificial Intelligence(Meta人工智能研究中心)
Probing Graph Neural Network Activation Patterns Through Graph Topology
Department of Computer Science, University of Geneva, Geneva, Switzerland(日内瓦大学计算机科学系);Research Institute for Statistics and Information Science, Geneva, Switzerland(日内瓦统计与信息科学研究所);School of Engineering and Applied Sciences, Harvard University(哈佛大学工程与应用科学学院)
RAwR: Role-Aware Rewiring via Approximate Equitable Partition
Department of Excellence L’EMbeDS, Sant’Anna School of Advanced Studies, Pisa, Italy(卓越部门L’EMbeDS,圣安娜高级研究学院,意大利比萨);Department of Computer Science, University of Pisa, Italy(计算机科学系,意大利比萨大学);Department of Statistics, The Pennsylvania State University, USA(统计系,美国宾夕法尼亚州立大学);Huck Institutes of the Life Sciences, The Pennsylvania State University, USA(生命科学学院Huck研究所,美国宾夕法尼亚州立大学);IMT School for Advanced Studies, Lucca, Italy(IMT高级研究学院,意大利卢卡);Computational Network Science, RWTH Aachen University, Aachen, Germany(计算网络科学,德国亚琛工业大学,亚琛);DTU Technical University of Denmark, Lyngby, Denmark(丹麦技术大学DTU,Lyngby,丹麦)
A Geometric Perspective on the Difficulties of Learning GNN-based SAT Solvers
Department of Computing Sciences, Bocconi University, Milan, Italy(计算机科学系,博科尼大学,米兰,意大利);Bocconi Institute for Data Science and Analytics (BIDSA)(博科尼数据科学与分析研究所)
ADAPT: Lightweight, Long-Range Machine Learning Force Fields Without Graphs
Department of Computer Science, Rice University(计算机科学系,里士大学);Rice Advanced Materials Institute, Rice University(里士大学先进材料研究所);Department of Materials Science and Nanoengineering, Rice University(材料科学与纳米工程系,里士大学);Thayer School of Engineering, Dartmouth College(达特茅斯学院泰勒工程学院);Department of Computer Sciences, University of Wisconsin–Madison(威斯康星大学麦迪逊分校计算机科学系)