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Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…

Machine Learning · Computer Science 2026-05-04 Arindam Chowdhury , Massimiliano Lupo Pasini

Graph Neural Networks (GNNs) have recently become increasingly popular due to their ability to learn complex systems of relations or interactions arising in a broad spectrum of problems ranging from biology and particle physics to social…

Machine Learning · Computer Science 2020-10-12 Emanuele Rossi , Ben Chamberlain , Fabrizio Frasca , Davide Eynard , Federico Monti , Michael Bronstein

Graph Neural Networks (GNNs) are a form of deep learning that enable a wide range of machine learning applications on graph-structured data. The learning of GNNs, however, is known to pose challenges for memory-constrained devices such as…

Machine Learning · Computer Science 2023-05-01 Jeroen Bollen , Jasper Steegmans , Jan Van den Bussche , Stijn Vansummeren

Knowledge graphs are structured representations of facts in a graph, where nodes represent entities and edges represent relationships between them. Recent research has resulted in the development of several large KGs. However, all of them…

Computation and Language · Computer Science 2020-04-17 Shikhar Vashishth

Recently, there have been some breakthroughs in graph analysis by applying the graph neural networks (GNNs) following a neighborhood aggregation scheme, which demonstrate outstanding performance in many tasks. However, we observe that the…

Machine Learning · Computer Science 2021-04-13 Hanchen Wang , Defu Lian , Ying Zhang , Lu Qin , Xiangjian He , Yiguang Lin , Xuemin Lin

Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph.…

Machine Learning · Computer Science 2020-06-11 Amir Hosein Khasahmadi , Kaveh Hassani , Parsa Moradi , Leo Lee , Quaid Morris

Dynamical systems comprised of autonomous agents arise in many relevant problems such as multi-agent robotics, smart grids, or smart cities. Controlling these systems is of paramount importance to guarantee a successful deployment. Optimal…

Machine Learning · Computer Science 2020-10-22 Fernando Gama , Ekaterina Tolstaya , Alejandro Ribeiro

Graph Neural Networks (GNNs), neural network architectures targeted to learning representations of graphs, have become a popular learning model for prediction tasks on nodes, graphs and configurations of points, with wide success in…

Machine Learning · Computer Science 2022-04-19 Stefanie Jegelka

In this paper, we explore a novel model reusing task tailored for graph neural networks (GNNs), termed as "deep graph reprogramming". We strive to reprogram a pre-trained GNN, without amending raw node features nor model parameters, to…

Computer Vision and Pattern Recognition · Computer Science 2023-05-01 Yongcheng Jing , Chongbin Yuan , Li Ju , Yiding Yang , Xinchao Wang , Dacheng Tao

Graph Convolutional Neural Networks (GCNNs) are generalizations of CNNs to graph-structured data, in which convolution is guided by the graph topology. In many cases where graphs are unavailable, existing methods manually construct graphs…

Machine Learning · Computer Science 2019-09-17 Xiang Gao , Wei Hu , Zongming Guo

Graph Neural Networks (GNNs) have emerged as a powerful and flexible framework for representation learning on irregular data. As they generalize the operations of classical CNNs on grids to arbitrary topologies, GNNs also bring much of the…

Machine Learning · Computer Science 2021-03-31 Mehdi Bahri , Gaétan Bahl , Stefanos Zafeiriou

Graph Neural Network (GNN) is an emerging technique for graph-based learning tasks such as node classification. In this work, we reveal the vulnerability of GNN to the imbalance of node labels. Traditional solutions for imbalanced…

Machine Learning · Computer Science 2022-02-08 Xiaohe Li , Lijie Wen , Yawen Deng , Fuli Feng , Xuming Hu , Lei Wang , Zide Fan

The inductive bias of a graph neural network (GNN) is largely encoded in its specified graph. Latent graph inference relies on latent geometric representations to dynamically rewire or infer a GNN's graph to maximize the GNN's predictive…

Machine Learning · Computer Science 2025-03-11 Haitz Sáez de Ocáriz Borde , Anastasis Kratsios

Graphs representation learning has been a very active research area in recent years. The goal of graph representation learning is to generate graph representation vectors that capture the structure and features of large graphs accurately.…

Machine Learning · Computer Science 2022-06-16 Shima Khoshraftar , Aijun An

We propose a novel graph-driven generative model, that unifies multiple heterogeneous learning tasks into the same framework. The proposed model is based on the fact that heterogeneous learning tasks, which correspond to different…

Machine Learning · Computer Science 2019-11-21 Wenlin Wang , Hongteng Xu , Zhe Gan , Bai Li , Guoyin Wang , Liqun Chen , Qian Yang , Wenqi Wang , Lawrence Carin

Graph Neural Networks (GNNs) are a new and increasingly popular family of deep neural network architectures to perform learning on graphs. Training them efficiently is challenging due to the irregular nature of graph data. The problem…

Machine Learning · Computer Science 2021-06-15 Marco Serafini , Hui Guan

While the celebrated graph neural networks yield effective representations for individual nodes of a graph, there has been relatively less success in extending to the task of graph similarity learning. Recent work on graph similarity…

Machine Learning · Computer Science 2021-08-20 Xiang Ling , Lingfei Wu , Saizhuo Wang , Tengfei Ma , Fangli Xu , Alex X. Liu , Chunming Wu , Shouling Ji

In this work, we study the problem of decentralized multi-agent perimeter defense that asks for computing actions for defenders with local perceptions and communications to maximize the capture of intruders. One major challenge for…

Multiagent Systems · Computer Science 2023-01-25 Elijah S. Lee , Lifeng Zhou , Alejandro Ribeiro , Vijay Kumar

Unsupervised graph representation learning aims to learn low-dimensional node embeddings without supervision while preserving graph topological structures and node attributive features. Previous graph neural networks (GNN) require a large…

Machine Learning · Computer Science 2020-09-04 Yanqiao Zhu , Yichen Xu , Feng Yu , Shu Wu , Liang Wang

Graph neural networks (GNNs) are the predominant approach for graph-based machine learning. While neural networks have shown great performance at learning useful representations, they are often criticized for their limited high-level…

Machine Learning · Computer Science 2024-07-09 Markus Zopf , Francesco Alesiani
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