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Graph Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid…

Machine Learning · Computer Science 2026-04-09 Yi Yang , Ovidiu Daescu

As more deep learning models are being applied in real-world applications, there is a growing need for modeling and learning the representations of neural networks themselves. An efficient representation can be used to predict target…

Machine Learning · Computer Science 2023-10-17 Yun Yi , Haokui Zhang , Rong Xiao , Nannan Wang , Xiaoyu Wang

Graph convolutional networks are becoming indispensable for deep learning from graph-structured data. Most of the existing graph convolutional networks share two big shortcomings. First, they are essentially low-pass filters, thus the…

Machine Learning · Computer Science 2022-06-23 Zonghan Wu , Shirui Pan , Guodong Long , Jing Jiang , Chengqi Zhang

We present the Topology Transformation Equivariant Representation learning, a general paradigm of self-supervised learning for node representations of graph data to enable the wide applicability of Graph Convolutional Neural Networks…

Machine Learning · Computer Science 2021-12-03 Xiang Gao , Wei Hu , Guo-Jun Qi

Graph neural networks are powerful architectures for structured datasets. However, current methods struggle to represent long-range dependencies. Scaling the depth or width of GNNs is insufficient to broaden receptive fields as larger GNNs…

Machine Learning · Computer Science 2022-01-24 Zhanghao Wu , Paras Jain , Matthew A. Wright , Azalia Mirhoseini , Joseph E. Gonzalez , Ion Stoica

Spatial Message Passing Graph Neural Networks (MPGNNs) are widely used for learning on graph-structured data. However, key limitations of l-step MPGNNs are that their "receptive field" is typically limited to the l-hop neighborhood of a…

Machine Learning · Computer Science 2024-06-04 Simon Geisler , Arthur Kosmala , Daniel Herbst , Stephan Günnemann

Graph neural networks (GNNs) are shown to be successful in modeling applications with graph structures. However, training an accurate GNN model requires a large collection of labeled data and expressive features, which might be inaccessible…

Machine Learning · Computer Science 2019-06-03 Ziniu Hu , Changjun Fan , Ting Chen , Kai-Wei Chang , Yizhou Sun

Graph neural network (GNN) is a popular tool to learn the lower-dimensional representation of a graph. It facilitates the applicability of machine learning tasks on graphs by incorporating domain-specific features. There are various options…

Machine Learning · Computer Science 2020-08-21 Md. Khaledur Rahman

Graph Neural Networks (GNN) rely on graph convolutions to learn features from network data. GNNs are stable to different types of perturbations of the underlying graph, a property that they inherit from graph filters. In this paper we…

Machine Learning · Computer Science 2022-02-11 Juan Cervino , Luana Ruiz , Alejandro Ribeiro

Spectral Graph Convolutional Networks (spectral GCNNs), a powerful tool for analyzing and processing graph data, typically apply frequency filtering via Fourier transform to obtain representations with selective information. Although…

Machine Learning · Computer Science 2023-05-04 Lequan Lin , Junbin Gao

Transformers serve as the backbone architectures of Foundational Models, where domain-specific tokenizers allow them to adapt to various domains. Graph Transformers (GTs) have recently emerged as leading models in geometric deep learning,…

Neural and Evolutionary Computing · Computer Science 2025-04-03 Limei Wang , Kaveh Hassani , Si Zhang , Dongqi Fu , Baichuan Yuan , Weilin Cong , Zhigang Hua , Hao Wu , Ning Yao , Bo Long

Within the graph learning community, conventional wisdom dictates that spectral convolutional networks may only be deployed on undirected graphs: Only there could the existence of a well-defined graph Fourier transform be guaranteed, so…

Machine Learning · Computer Science 2023-11-13 Christian Koke , Daniel Cremers

Graph neural networks (GNNs) have received tremendous attention due to their power in learning effective representations for graphs. Most GNNs follow a message-passing scheme where the node representations are updated by aggregating and…

Machine Learning · Computer Science 2021-05-11 Wei Jin , Xiaorui Liu , Yao Ma , Tyler Derr , Charu Aggarwal , Jiliang Tang

Graph Neural Network (GNN), with the main idea of encoding graph structure information of graphs by propagation and aggregation, has developed rapidly. It achieved excellent performance in representation learning of multiple types of graphs…

Machine Learning · Computer Science 2024-07-04 Yushan Zhu , Wen Zhang , Yajing Xu , Zhen Yao , Mingyang Chen , Huajun Chen

Polynomial filters, a kind of Graph Neural Networks, typically use a predetermined polynomial basis and learn the coefficients from the training data. It has been observed that the effectiveness of the model is highly dependent on the…

Machine Learning · Computer Science 2023-07-04 Yuhe Guo , Zhewei Wei

Learning representations on large-sized graphs is a long-standing challenge due to the inter-dependence nature involved in massive data points. Transformers, as an emerging class of foundation encoders for graph-structured data, have shown…

Machine Learning · Computer Science 2024-08-19 Qitian Wu , Wentao Zhao , Chenxiao Yang , Hengrui Zhang , Fan Nie , Haitian Jiang , Yatao Bian , Junchi Yan

Graph neural networks (GNNs) have been successfully employed in a myriad of applications involving graph signals. Theoretical findings establish that GNNs use nonlinear activation functions to create low-eigenvalue frequency content that…

Machine Learning · Computer Science 2022-03-08 Fernando Gama , Brendon G. Anderson , Somayeh Sojoudi

The memory consumption of most Convolutional Neural Network (CNN) architectures grows rapidly with increasing depth of the network, which is a major constraint for efficient network training on modern GPUs with limited memory, embedded…

Computer Vision and Pattern Recognition · Computer Science 2021-02-10 Bochen Guan , Jinnian Zhang , William A. Sethares , Richard Kijowski , Fang Liu

Graph kernels have been successfully applied to many graph classification problems. Typically, a kernel is first designed, and then an SVM classifier is trained based on the features defined implicitly by this kernel. This two-stage…

This paper studies the relationship between a graph neural network (GNN) and a manifold neural network (MNN) when the graph is constructed from a set of points sampled from the manifold, thus encoding geometric information. We consider…

Machine Learning · Computer Science 2023-06-29 Zhiyang Wang , Luana Ruiz , Alejandro Ribeiro