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Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules as attributed graphs and employ graph neural networks (GNN)…

Machine Learning · Computer Science 2021-07-29 Jianwen Chen , Shuangjia Zheng , Ying Song , Jiahua Rao , Yuedong Yang

Convolutional neural networks (CNNs) have had great success in many real-world applications and have also been used to model visual processing in the brain. However, these networks are quite brittle - small changes in the input image can…

Neurons and Cognition · Quantitative Biology 2018-10-30 Brian Hu , Stefan Mihalas

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 Convolutional Networks (GCN) is a pioneering model for graph-based semi-supervised learning. However, GCN does not perform well on sparsely-labeled graphs. Its two-layer version cannot effectively propagate the label information to…

Machine Learning · Computer Science 2025-02-24 Wei Ye , Zexi Huang , Yunqi Hong , Ambuj Singh

Community detection in graphs aims to cluster nodes into meaningful groups, a task particularly challenging in heterophilic graphs, where nodes sharing similarities and membership to the same community are typically distantly connected.…

Social and Information Networks · Computer Science 2025-08-21 William Leeney , Alessio Gravina , Davide Bacciu

Temporal collaborative filtering (TCF) methods aim at modelling non-static aspects behind recommender systems, such as the dynamics in users' preferences and social trends around items. State-of-the-art TCF methods employ recurrent neural…

Artificial Intelligence · Computer Science 2020-10-14 Esther Rodrigo Bonet , Duc Minh Nguyen , Nikos Deligiannis

Graph neural network have achieved impressive results in predicting molecular properties, but they do not directly account for local and hidden structures in the graph such as functional groups and molecular geometry. At each propagation…

Machine Learning · Computer Science 2020-02-25 Daniel Flam-Shepherd , Tony Wu , Pascal Friederich , Alan Aspuru-Guzik

Various Graph Neural Networks (GNNs) have been successful in analyzing data in non-Euclidean spaces, however, they have limitations such as oversmoothing, i.e., information becomes excessively averaged as the number of hidden layers…

Machine Learning · Computer Science 2024-01-23 Jaeyoon Sim , Sooyeon Jeon , InJun Choi , Guorong Wu , Won Hwa Kim

Predictive coding is a message-passing framework initially developed to model information processing in the brain, and now also topic of research in machine learning due to some interesting properties. One of such properties is the natural…

Machine Learning · Computer Science 2022-12-12 Billy Byiringiro , Tommaso Salvatori , Thomas Lukasiewicz

We introduce copresheaf topological neural networks (CTNNs), a powerful unifying framework that encapsulates a wide spectrum of deep learning architectures, designed to operate on structured data, including images, point clouds, graphs,…

Convolutional Neural Networks (CNNs) have recently led to incredible breakthroughs on a variety of pattern recognition problems. Banks of finite impulse response filters are learned on a hierarchy of layers, each contributing more abstract…

Computer Vision and Pattern Recognition · Computer Science 2017-07-18 Felipe Petroski Such , Shagan Sah , Miguel Dominguez , Suhas Pillai , Chao Zhang , Andrew Michael , Nathan Cahill , Raymond Ptucha

Due to the development of graph neural networks, graph-based representation learning methods have made great progress in recommender systems. However, data sparsity is still a challenging problem that most graph-based recommendation methods…

Information Retrieval · Computer Science 2021-10-25 Chaoyang Wang , Zhiqiang Guo , Guohui Li , Jianjun Li , Peng Pan , Ke Liu

Recently, diffusion-based recommendation methods have achieved impressive results. However, existing approaches predominantly treat each user's historical interactions as independent training samples, overlooking the potential of…

Social and Information Networks · Computer Science 2025-04-08 Xuan Zhang , Xiang Deng , Hongxing Yuan , Chunyu Wei , Yushun Fan

Graph convolutional learning has led to many exciting discoveries in diverse areas. However, in some applications, traditional graphs are insufficient to capture the structure and intricacies of the data. In such scenarios, multigraphs…

Machine Learning · Computer Science 2023-04-26 Landon Butler , Alejandro Parada-Mayorga , Alejandro Ribeiro

Graph neural networks (GNNs) have achieved tremendous success on multiple graph-based learning tasks by fusing network structure and node features. Modern GNN models are built upon iterative aggregation of neighbor's/proximity features by…

Machine Learning · Computer Science 2021-06-15 Susheel Suresh , Vinith Budde , Jennifer Neville , Pan Li , Jianzhu Ma

This paper introduces a generalization of Convolutional Neural Networks (CNNs) to graphs with irregular linkage structures, especially heterogeneous graphs with typed nodes and schemas. We propose a novel spatial convolution operation to…

Machine Learning · Computer Science 2019-07-23 Aravind Sankar , Xinyang Zhang , Kevin Chen-Chuan Chang

Collaborative beamforming enables nodes in a wireless network to transmit a common message over long distances in an energy efficient fashion. However, the process of making available the same message to all collaborating nodes introduces…

Information Theory · Computer Science 2008-01-22 Lun Dong , Athina P. Petropulu , H. Vincent Poor

We present graph partition neural networks (GPNN), an extension of graph neural networks (GNNs) able to handle extremely large graphs. GPNNs alternate between locally propagating information between nodes in small subgraphs and globally…

Machine Learning · Computer Science 2018-03-19 Renjie Liao , Marc Brockschmidt , Daniel Tarlow , Alexander L. Gaunt , Raquel Urtasun , Richard Zemel

Graph neural networks (GNNs) work remarkably well in semi-supervised node regression, yet a rigorous theory explaining when and why they succeed remains lacking. To address this gap, we study an aggregate-and-readout model that encompasses…

Machine Learning · Statistics 2026-02-20 Juntong Chen , Claire Donnat , Olga Klopp , Johannes Schmidt-Hieber

Graph are a ubiquitous data representation, as they represent a flexible and compact representation. For instance, the 3D structure of RNA can be efficiently represented as $\textit{2.5D graphs}$, graphs whose nodes are nucleotides and…

Machine Learning · Computer Science 2021-09-21 Vincent Mallet , Carlos G. Oliver , William L. Hamilton