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Property prediction on molecular graphs is an important application of Graph Neural Networks. Recently, unlabeled molecular data has become abundant, which facilitates the rapid development of self-supervised learning for GNNs in the…

Machine Learning · Computer Science 2023-10-31 Kha-Dinh Luong , Ambuj Singh

6G wireless technology is projected to adopt higher and wider frequency bands, enabled by highly directional beamforming. However, the vast bandwidths available also make the impact of beam squint in massive multiple input and multiple…

Signal Processing · Electrical Eng. & Systems 2025-01-28 Beier Li , Mai Vu

Molecular dynamics simulations can generate atomically detailed trajectories of complex systems, but analyzing these dynamics can be challenging when systems lack well-established quantitative descriptors (features). Graph neural networks…

Machine Learning · Computer Science 2025-12-09 Zihan Pengmei , Spencer C. Guo , Chatipat Lorpaiboon , Aaron R. Dinner

Training graph neural networks on large datasets has long been a challenge. Traditional approaches include efficiently representing the whole graph in-memory, designing parameter efficient and sampling-based models, and graph partitioning…

Machine Learning · Computer Science 2024-11-19 Dmytro Lopushanskyy , Borun Shi

This paper studies the vulnerability of Graph Neural Networks (GNNs) to adversarial attacks on node features and graph structure. Various methods have implemented adversarial training to augment graph data, aiming to bolster the robustness…

Machine Learning · Computer Science 2025-09-03 Jinluan Yang , Ruihao Zhang , Zhengyu Chen , Fei Wu , Kun Kuang

Graphs are pervasive in the real-world, such as social network analysis, bioinformatics, and knowledge graphs. Graph neural networks (GNNs) have great ability in node classification, a fundamental task on graphs. Unfortunately, conventional…

Machine Learning · Computer Science 2024-09-05 Quan Li , Tianxiang Zhao , Lingwei Chen , Junjie Xu , Suhang Wang

Beamforming (BF) is essential for enhancing system capacity in fifth generation (5G) and beyond wireless networks, yet exhaustive beam training in ultra-massive multiple-input multiple-output (MIMO) systems incurs substantial overhead. To…

Signal Processing · Electrical Eng. & Systems 2026-02-11 Yanliang Jin , Yunfan Li , Jiang Jun , Yuan Gao , Shengli Liu , Jianbo Du , Zhaohui Yang , Shugong Xu

Graph Neural Networks (GNNs) offer a compact and computationally efficient way to learn embeddings and classifications on graph data. GNN models are frequently large, making distributed minibatch training necessary. The primary contribution…

Machine Learning · Computer Science 2024-04-22 Alok Tripathy , Katherine Yelick , Aydin Buluc

Message-passing neural networks (MPNNs) have been successfully applied to representation learning on graphs in a variety of real-world applications. However, two fundamental weaknesses of MPNNs' aggregators limit their ability to represent…

Machine Learning · Computer Science 2020-02-17 Hongbin Pei , Bingzhe Wei , Kevin Chen-Chuan Chang , Yu Lei , Bo Yang

The integration of multi-omic data is pivotal for understanding complex diseases, but its high dimensionality and noise present significant challenges. Graph Neural Networks (GNNs) offer a robust framework for analyzing large-scale…

Quantitative Methods · Quantitative Biology 2024-12-23 Heming Zhang , Di Huang , Yixin Chen , Fuhai Li

Small subgraphs (graphlets) are important features to describe fundamental units of a large network. The calculation of the subgraph frequency distributions has a wide application in multiple domains including biology and engineering.…

Machine Learning · Computer Science 2022-07-15 Zhongren Chen , Xinyue Xu , Shengyi Jiang , Hao Wang , Lu Mi

Normalization is known to help the optimization of deep neural networks. Curiously, different architectures require specialized normalization methods. In this paper, we study what normalization is effective for Graph Neural Networks (GNNs).…

Machine Learning · Computer Science 2021-06-14 Tianle Cai , Shengjie Luo , Keyulu Xu , Di He , Tie-Yan Liu , Liwei Wang

Graph Convolutional Network (GCN) has experienced great success in graph analysis tasks. It works by smoothing the node features across the graph. The current GCN models overwhelmingly assume that the node feature information is complete.…

Machine Learning · Computer Science 2020-12-08 Hibiki Taguchi , Xin Liu , Tsuyoshi Murata

Using graph neural networks for large graphs is challenging since there is no clear way of constructing mini-batches. To solve this, previous methods have relied on sampling or graph clustering. While these approaches often lead to good…

Machine Learning · Computer Science 2022-12-20 Johannes Gasteiger , Chendi Qian , Stephan Günnemann

Network embedding, a graph representation learning method illustrating network topology by mapping nodes into lower-dimension vectors, is challenging to accommodate the ever-changing dynamic graphs in practice. Existing research is mainly…

Social and Information Networks · Computer Science 2023-06-16 Haoran Deng , Yang Yang , Jiahe Li , Haoyang Cai , Shiliang Pu , Weihao Jiang

Graph Neural Networks (GNNs) learn low dimensional representations of nodes by aggregating information from their neighborhood in graphs. However, traditional GNNs suffer from two fundamental shortcomings due to their local ($l$-hop…

Machine Learning · Computer Science 2021-04-28 Kashob Kumar Roy , Amit Roy , A K M Mahbubur Rahman , M Ashraful Amin , Amin Ahsan Ali

Graph Neural Networks (GNNs) have shown exceptional success in graph representation learning and a wide range of real-world applications. However, scaling deeper GNNs poses challenges due to the neighbor explosion problem when training on…

Machine Learning · Computer Science 2025-11-18 Rui Xue

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

The network embedding problem that maps nodes in a graph to vectors in Euclidean space can be very useful for addressing several important tasks on a graph. Recently, graph neural networks (GNNs) have been proposed for solving such a…

Machine Learning · Computer Science 2020-09-23 Ping-En Lu , Cheng-Shang Chang

Graph Neural Networks (GNNs) extend the success of neural networks to graph-structured data by accounting for their intrinsic geometry. While extensive research has been done on developing GNN models with superior performance according to a…

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