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Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

机器学习 · 计算机科学 2021-10-14 Dhananjay Bhaskar , Jackson D. Grady , Michael A. Perlmutter , Smita Krishnaswamy

Graph and hypergraph representation learning has attracted increasing attention from various research fields. Despite the decent performance and fruitful applications of Graph Neural Networks (GNNs), Hypergraph Neural Networks (HGNNs), and…

机器学习 · 计算机科学 2023-11-15 Minhao Zou , Zhongxue Gan , Yutong Wang , Junheng Zhang , Dongyan Sui , Chun Guan , Siyang Leng

Recent advances in protein function prediction exploit graph-based deep learning approaches to correlate the structural and topological features of proteins with their molecular functions. However, proteins in vivo are not static but…

生物大分子 · 定量生物学 2022-11-22 Yuan Chiang , Wei-Han Hui , Shu-Wei Chang

There has been a surge of recent interest in learning representations for graph-structured data. Graph representation learning methods have generally fallen into three main categories, based on the availability of labeled data. The first,…

机器学习 · 计算机科学 2022-04-13 Ines Chami , Sami Abu-El-Haija , Bryan Perozzi , Christopher Ré , Kevin Murphy

Applying machine learning to molecules is challenging because of their natural representation as graphs rather than vectors.Several architectures have been recently proposed for deep learning from molecular graphs, but they suffer from…

机器学习 · 统计学 2020-09-15 Jaak Simm , Adam Arany , Edward De Brouwer , Yves Moreau

Graph-structured data is integral to many applications, prompting the development of various graph representation methods. Graph autoencoders (GAEs), in particular, reconstruct graph structures from node embeddings. Current GAE models…

机器学习 · 计算机科学 2024-10-07 Shijin Duan , Ruyi Ding , Jiaxing He , Aidong Adam Ding , Yunsi Fei , Xiaolin Xu

Generative self-supervised learning on graphs, particularly graph masked autoencoders, has emerged as a popular learning paradigm and demonstrated its efficacy in handling non-Euclidean data. However, several remaining issues limit the…

机器学习 · 计算机科学 2024-02-14 Yijun Tian , Chuxu Zhang , Ziyi Kou , Zheyuan Liu , Xiangliang Zhang , Nitesh V. Chawla

The goal of this work is to address two limitations in autoencoder-based models: latent space interpretability and compatibility with unstructured meshes. This is accomplished here with the development of a novel graph neural network (GNN)…

机器学习 · 计算机科学 2023-02-20 Shivam Barwey , Varun Shankar , Venkatasubramanian Viswanathan , Romit Maulik

Graph matching can be formalized as a combinatorial optimization problem, where there are corresponding relationships between pairs of nodes that can be represented as edges. This problem becomes challenging when there are potential…

计算机视觉与模式识别 · 计算机科学 2023-01-06 Dongdong Chen , Yuxing Dai , Lichi Zhang , Zhihong Zhang

Network embedding, which aims to learn low-dimensional representations of nodes, has been used for various graph related tasks including visualization, link prediction and node classification. Most existing embedding methods rely solely on…

社会与信息网络 · 计算机科学 2019-08-22 Palash Goyal , Homa Hosseinmardi , Emilio Ferrara , Aram Galstyan

Graph embedding is a transformation of nodes of a graph into a set of vectors. A~good embedding should capture the graph topology, node-to-node relationship, and other relevant information about the graph, its subgraphs, and nodes. If these…

社会与信息网络 · 计算机科学 2022-06-22 Arash Dehghan-Kooshkghazi , Bogumił Kamiński , Łukasz Kraiński , Paweł Prałat , François Théberge

Heterogeneous molecular entities and their interactions, commonly depicted as a network, are crucial for advancing our systems-level understanding of biology. With recent advancements in high-throughput data generation and a significant…

定量方法 · 定量生物学 2026-03-18 Kishan KC , Rui Li , Paribesh Regmi , Anne R. Haake

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

机器学习 · 计算机科学 2025-02-19 Jinlu Wang , Jipeng Guo , Yanfeng Sun , Junbin Gao , Shaofan Wang , Yachao Yang , Baocai Yin

Combining skeleton structure with graph convolutional networks has achieved remarkable performance in human action recognition. Since current research focuses on designing basic graph for representing skeleton data, these embedding features…

计算机视觉与模式识别 · 计算机科学 2022-10-12 Dong Yang , Monica Mengqi Li , Hong Fu , Jicong Fan , Zhao Zhang , Howard Leung

While deep learning has achieved great success in many fields, one common criticism about deep learning is its lack of interpretability. In most cases, the hidden units in a deep neural network do not have a clear semantic meaning or…

基因组学 · 定量生物学 2019-06-04 Tianle Ma , Aidong Zhang

Graph embedding provides an efficient solution for graph analysis by converting the graph into a low-dimensional space which preserves the structure information. In contrast to the graph structure data, the i.i.d. node embedding can be…

机器学习 · 计算机科学 2017-05-16 Hongyun Cai , Vincent W. Zheng , Kevin Chen-Chuan Chang

In the real world, networks often contain multiple relationships among nodes, manifested as the heterogeneity of the edges in the networks. We convert the heterogeneous networks into multiple views by using each view to describe a specific…

社会与信息网络 · 计算机科学 2021-03-15 Lu Wang , Yu Song , Hong Huang , Fanghua Ye , Xuanhua Shi , Hai Jin

Node embedding is the task of extracting informative and descriptive features over the nodes of a graph. The importance of node embeddings for graph analytics, as well as learning tasks such as node classification, link prediction and…

机器学习 · 计算机科学 2019-06-17 Dimitris Berberidis , Georgios B. Giannakis

Graph auto-encoders are widely used to construct graph representations in Euclidean vector spaces. However, it has already been pointed out empirically that linear models on many tasks can outperform graph auto-encoders. In our work, we…

机器学习 · 计算机科学 2023-12-01 Solveig Klepper , Ulrike von Luxburg

Detecting intrusions in network traffic is a challenging task, particularly under limited supervision and constantly evolving attack patterns. While recent works have leveraged graph neural networks for network intrusion detection, they…

机器学习 · 计算机科学 2025-12-23 Lorenzo Guerra , Thomas Chapuis , Guillaume Duc , Pavlo Mozharovskyi , Van-Tam Nguyen