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Molecular machine learning (ML) has proven important for tackling various molecular problems, such as predicting molecular properties based on molecular descriptors or fingerprints. Since relatively recently, graph neural network (GNN)…

机器学习 · 计算机科学 2023-09-06 Alexander Kensert , Gert Desmet , Deirdre Cabooter

Graphs are central to modeling complex systems in domains such as social networks, molecular chemistry, and neuroscience. While Graph Neural Networks, particularly Graph Convolutional Networks, have become standard tools for graph learning,…

机器学习 · 计算机科学 2025-11-03 Angelica Liguori , Ettore Ritacco , Pietro Sabatino , Annalisa Socievole

Graph neural networks are deep neural networks designed for graphs with attributes attached to nodes or edges. The number of research papers in the literature concerning these models is growing rapidly due to their impressive performance on…

机器学习 · 计算机科学 2024-12-30 James H. Tanis , Chris Giannella , Adrian V. Mariano

This paper aims at revisiting Graph Convolutional Neural Networks by bridging the gap between spectral and spatial design of graph convolutions. We theoretically demonstrate some equivalence of the graph convolution process regardless it is…

机器学习 · 计算机科学 2020-03-27 Muhammet Balcilar , Guillaume Renton , Pierre Heroux , Benoit Gauzere , Sebastien Adam , Paul Honeine

High-performance deep learning depends on efficient tensor programs. In recent years, automatic tensor program optimization, also known as tensor compilation, has emerged as the primary approach to generating efficient tensor programs.…

分布式、并行与集群计算 · 计算机科学 2025-02-18 Hangda Liu , Boyu Diao , Yu Yang , Wenxin Chen , Xiaohui Peng , Yongjun Xu

Neural networks that compute over graph structures are a natural fit for problems in a variety of domains, including natural language (parse trees) and cheminformatics (molecular graphs). However, since the computation graph has a different…

神经与进化计算 · 计算机科学 2017-02-23 Moshe Looks , Marcello Herreshoff , DeLesley Hutchins , Peter Norvig

Approximation-based spectral graph neural networks, which construct graph filters with function approximation, have shown substantial performance in graph learning tasks. Despite their great success, existing works primarily employ…

机器学习 · 计算机科学 2025-05-21 Guoming Li , Jian Yang , Shangsong Liang

Deep learning computer vision techniques have achieved many successes in recent years across numerous imaging domains. However, the application of deep learning to spectral data remains a complex task due to the need for augmentation…

图像与视频处理 · 电气工程与系统科学 2021-08-18 Conor C. Horgan , Mads S. Bergholt

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…

机器学习 · 计算机科学 2020-10-12 Emanuele Rossi , Ben Chamberlain , Fabrizio Frasca , Davide Eynard , Federico Monti , Michael Bronstein

In this work we propose a random graph model that can produce graphs at different levels of sparsity. We analyze how sparsity affects the graph spectra, and thus the performance of graph neural networks (GNNs) in node classification on…

社会与信息网络 · 计算机科学 2023-09-14 Luana Ruiz , Ningyuan Huang , Soledad Villar

The Deep Graph Library (DGL) was designed as a tool to enable structure learning from graphs, by supporting a core abstraction for graphs, including the popular Graph Neural Networks (GNN). DGL contains implementations of all core graph…

分布式、并行与集群计算 · 计算机科学 2020-07-14 Sasikanth Avancha , Vasimuddin Md , Sanchit Misra , Ramanarayan Mohanty

Deep representation learning is a crucial procedure in multimedia analysis and attracts increasing attention. Most of the popular techniques rely on convolutional neural network and require a large amount of labeled data in the training…

计算机视觉与模式识别 · 计算机科学 2020-09-14 Jinghua Wang , Adrian Hilton , Jianmin Jiang

In this paper, we introduce SciANN, a Python package for scientific computing and physics-informed deep learning using artificial neural networks. SciANN uses the widely used deep-learning packages Tensorflow and Keras to build deep neural…

其他计算机科学 · 计算机科学 2020-12-30 Ehsan Haghighat , Ruben Juanes

Graph neural networks (GNNs) are among the most powerful tools in deep learning. They routinely solve complex problems on unstructured networks, such as node classification, graph classification, or link prediction, with high accuracy.…

机器学习 · 计算机科学 2023-08-21 Maciej Besta , Torsten Hoefler

Learning meaningful graphs from data plays important roles in many data mining and machine learning tasks, such as data representation and analysis, dimension reduction, data clustering, and visualization, etc. In this work, for the first…

机器学习 · 计算机科学 2020-07-30 Yongyu Wang , Zhiqiang Zhao , Zhuo Feng

While kernel methods and Graph Neural Networks offer complementary strengths, integrating the two has posed challenges in efficiency and scalability. The Graph Neural Tangent Kernel provides a theoretical bridge by interpreting GNNs through…

机器学习 · 计算机科学 2025-07-17 Lin Wang , Shijie Wang , Sirui Huang , Qing Li

Deep learning is a branch of artificial intelligence employing deep neural network architectures that has significantly advanced the state-of-the-art in computer vision, speech recognition, natural language processing and other domains. In…

机器学习 · 计算机科学 2016-10-06 Peter Goldsborough

Deep Neural Networks (DNNs) have emerged as a core tool for machine learning. The computations performed during DNN training and inference are dominated by operations on the weight matrices describing the DNN. As DNNs incorporate more…

分布式、并行与集群计算 · 计算机科学 2018-03-06 Jeremy Kepner , Manoj Kumar , José Moreira , Pratap Pattnaik , Mauricio Serrano , Henry Tufo

Spectral graph neural networks (GNNs) learn graph representations via spectral-domain graph convolutions. However, most existing spectral graph filters are scalar-to-scalar functions, i.e., mapping a single eigenvalue to a single filtered…

机器学习 · 计算机科学 2023-03-03 Deyu Bo , Chuan Shi , Lele Wang , Renjie Liao

Deep reinforcement learning (DRL) has been widely used in many important tasks of communication networks. In order to improve the perception ability of DRL on the network, some studies have combined graph neural networks (GNNs) with DRL,…

密码学与安全 · 计算机科学 2025-01-22 Xuzeng Li , Tao Zhang , Jian Wang , Zhen Han , Jiqiang Liu , Jiawen Kang , Dusit Niyato , Abbas Jamalipour