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Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Machine Learning · Computer Science 2022-03-03 Tuan Le , Frank Noé , Djork-Arné Clevert

Most state-of-the-art Graph Neural Networks (GNNs) can be defined as a form of graph convolution which can be realized by message passing between direct neighbors or beyond. To scale such GNNs to large graphs, various neighbor-, layer-, or…

Machine Learning · Computer Science 2021-10-28 Mucong Ding , Kezhi Kong , Jingling Li , Chen Zhu , John P Dickerson , Furong Huang , Tom Goldstein

Graph Neural Networks (GNNs) have emerged as powerful tools for learning representations from structured data. Despite their growing popularity and success across various applications, GNNs encounter several challenges that limit their…

Machine Learning · Computer Science 2026-02-03 Yassine Abbahaddou

Graph neural networks (GNN) have shown outstanding applications in many fields where data is fundamentally represented as graphs (e.g., chemistry, biology, recommendation systems). In this vein, communication networks comprise many…

Graph convolutional neural networks (GCNs) generalize tradition convolutional neural networks (CNNs) from low-dimensional regular graphs (e.g., image) to high dimensional irregular graphs (e.g., text documents on word embeddings). Due to…

Machine Learning · Computer Science 2021-03-30 Mehrnaz Najafi , Philip S. Yu

Graph neural networks (GNNs) have achieved great success for a variety of tasks such as node classification, graph classification, and link prediction. However, the use of GNNs (and machine learning more generally) to solve combinatorial…

Machine Learning · Computer Science 2024-11-26 Frederik Wenkel , Semih Cantürk , Stefan Horoi , Michael Perlmutter , Guy Wolf

Graph neural networks (GNNs) find applications in various domains such as computational biology, natural language processing, and computer security. Owing to their popularity, there is an increasing need to explain GNN predictions since…

Machine Learning · Computer Science 2022-11-14 Mert Kosan , Zexi Huang , Sourav Medya , Sayan Ranu , Ambuj Singh

This paper addresses the analysis and design of quadratic neural networks, which have been recently introduced in the literature, and their applications to regression, classification, system identification and control of dynamical systems.…

Machine Learning · Computer Science 2022-07-28 Luis Rodrigues , Sidney Givigi

Graph Neural Networks (GNNs) have emerged as a prominent research topic in the field of machine learning. Existing GNN models are commonly categorized into two types: spectral GNNs, which are designed based on polynomial graph filters, and…

Machine Learning · Computer Science 2023-09-01 Guanyu Cui , Zhewei Wei

Learning to optimize is a rapidly growing area that aims to solve optimization problems or improve existing optimization algorithms using machine learning (ML). In particular, the graph neural network (GNN) is considered a suitable ML model…

Machine Learning · Computer Science 2023-05-29 Ziang Chen , Jialin Liu , Xinshang Wang , Jianfeng Lu , Wotao Yin

Neural networks in the real domain have been studied for a long time and achieved promising results in many vision tasks for recent years. However, the extensions of the neural network models in other number fields and their potential…

Computer Vision and Pattern Recognition · Computer Science 2019-03-05 Xuanyu Zhu , Yi Xu , Hongteng Xu , Changjian Chen

Graph Neural Networks (GNNs) have become the standard approach for learning and reasoning over relational data, leveraging the message-passing mechanism that iteratively propagates node embeddings through graph structures. While GNNs have…

Machine Learning · Computer Science 2025-01-14 Xiaoyu Li , Yingyu Liang , Zhenmei Shi , Zhao Song , Wei Wang , Jiahao Zhang

Quantum neural networks (QNNs), an interdisciplinary field of quantum computing and machine learning, have attracted tremendous research interests due to the specific quantum advantages. Despite lots of efforts developed in computer vision…

Quantum Physics · Physics 2022-11-15 Kaixiong Zhou , Zhenyu Zhang , Shengyuan Chen , Tianlong Chen , Xiao Huang , Zhangyang Wang , Xia Hu

Quadratically constrained quadratic programming (QCQP) has long been recognized as a computationally challenging problem, particularly in large-scale or high-dimensional settings where solving it directly becomes intractable. The complexity…

Optimization and Control · Mathematics 2025-10-09 Shuai Li , Shenglong Zhou , Ziyan Luo

Graph Neural Networks (GNNs) are gaining increasing attention on graph data learning tasks in recent years. However, in many applications, graph may be coming in an incomplete form where attributes of graph nodes are partially…

Machine Learning · Computer Science 2021-06-07 Bo Jiang , Ziyan Zhang

We develop a spatial branch-and-cut approach for nonconvex Quadratically Constrained Quadratic Programs with bounded complex variables (CQCQP). Linear valid inequalities are added at each node of the search tree to strengthen semidefinite…

Optimization and Control · Mathematics 2017-05-26 Chen Chen , Alper Atamturk , Shmuel S. Oren

Graph Neural Networks (GNNs) have gained momentum in graph representation learning and boosted the state of the art in a variety of areas, such as data mining (\emph{e.g.,} social network analysis and recommender systems), computer vision…

Computer Vision and Pattern Recognition · Computer Science 2024-08-15 Chaoqi Chen , Yushuang Wu , Qiyuan Dai , Hong-Yu Zhou , Mutian Xu , Sibei Yang , Xiaoguang Han , Yizhou Yu

In this work we design graph neural network architectures that capture optimal approximation algorithms for a large class of combinatorial optimization problems, using powerful algorithmic tools from semidefinite programming (SDP).…

Machine Learning · Computer Science 2024-10-08 Morris Yau , Nikolaos Karalias , Eric Lu , Jessica Xu , Stefanie Jegelka

Circuit design is complicated and requires extensive domain-specific expertise. One major obstacle stuck on the way to hardware agile development is the considerably time-consuming process of accurate circuit quality evaluation. To…

Machine Learning · Computer Science 2021-09-15 Nan Wu , Huake He , Yuan Xie , Pan Li , Cong Hao

Despite the great promise of quantum machine learning models, there are several challenges one must overcome before unlocking their full potential. For instance, models based on quantum neural networks (QNNs) can suffer from excessive local…

Quantum Physics · Physics 2024-02-15 Louis Schatzki , Martin Larocca , Quynh T. Nguyen , Frederic Sauvage , M. Cerezo