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Tackling molecular optimization problems using conventional computational methods is challenging, because the determination of the optimized configuration is known to be an NP-hard problem. Recently, there has been increasing interest in…

Applied Physics · Physics 2021-08-24 Eshan Joshi , Samuel Somuyiwa , Hossein Z. Jooya

Convolutional neural networks excel in histopathological image classification, yet their pixel-level focus hampers explainability. Conversely, emerging graph convolutional networks spotlight cell-level features and medical implications.…

Computer Vision and Pattern Recognition · Computer Science 2023-08-25 Ziqi Yang , Zhongyu Li , Chen Liu , Xiangde Luo , Xingguang Wang , Dou Xu , Chaoqun Li , Xiaoying Qin , Meng Yang , Long Jin

Graph Neural Networks (GNNs) are computationally demanding and inefficient when applied to graph classification tasks in resource-constrained edge scenarios due to their inherent process, involving multiple rounds of forward and backward…

Machine Learning · Computer Science 2024-05-30 Yuxi Han , Jihe Wang , Danghui Wang

DPD-Cancer is a graph-attention deep learning framework for predicting small-molecule DPD-Cancer is a graph-attention deep learning framework for predicting small-molecule anti-cancer activity across the NCI-60 panel, trained and evaluated…

Machine Learning · Computer Science 2026-05-07 Magnus H. Strømme , Alex G. C. de Sá , David B. Ascher

Graph classification is a significant problem in many scientific domains. It addresses tasks such as the classification of proteins and chemical compounds into categories according to their functions, or chemical and structural properties.…

Machine Learning · Computer Science 2019-02-25 Marcelo Daniel Gutierrez Mallea , Peter Meltzer , Peter J Bentley

Graph representation learning has attracted a surge of interest recently, whose target at learning discriminant embedding for each node in the graph. Most of these representation methods focus on supervised learning and heavily depend on…

Machine Learning · Computer Science 2021-07-07 Pengpeng Shao , Tong Liu , Dawei Zhang , Jianhua Tao , Feihu Che , Guohua Yang

In this paper, we study semi-supervised graph classification, which aims at accurately predicting the categories of graphs in scenarios with limited labeled graphs and abundant unlabeled graphs. Despite the promising capability of graph…

Machine Learning · Computer Science 2024-05-29 Wei Ju , Zhengyang Mao , Siyu Yi , Yifang Qin , Yiyang Gu , Zhiping Xiao , Yifan Wang , Xiao Luo , Ming Zhang

To read the final version please go to IEEE TGRS on IEEE Xplore. Convolutional neural networks (CNNs) have been attracting increasing attention in hyperspectral (HS) image classification, owing to their ability to capture spatial-spectral…

Computer Vision and Pattern Recognition · Computer Science 2021-07-07 Danfeng Hong , Lianru Gao , Jing Yao , Bing Zhang , Antonio Plaza , Jocelyn Chanussot

Graph self-supervised learning (GSSL) has demonstrated strong potential for generating expressive graph embeddings without the need for human annotations, making it particularly valuable in domains with high labeling costs such as molecular…

Machine Learning · Computer Science 2026-02-25 Jiele Wu , Haozhe Ma , Zhihan Guo , Thanh Vinh Vo , Tze Yun Leong

Node classification is a fundamental task, but obtaining node classification labels can be challenging and expensive in many real-world scenarios. Transfer learning has emerged as a promising solution to address this challenge by leveraging…

Machine Learning · Statistics 2024-05-28 Jiachen Chen , Danyang Huang , Liyuan Wang , Kathryn L. Lunetta , Debarghya Mukherjee , Huimin Cheng

Machine learning on graphs is an important and ubiquitous task with applications ranging from drug design to friendship recommendation in social networks. The primary challenge in this domain is finding a way to represent, or encode, graph…

Social and Information Networks · Computer Science 2018-04-11 William L. Hamilton , Rex Ying , Jure Leskovec

Convolutional neural networks (CNNs) have achieved remarkable performance in hyperspectral image (HSI) classification over the last few years. Despite the progress that has been made, rich and informative spectral information of HSI has…

Computer Vision and Pattern Recognition · Computer Science 2024-07-09 Huiling Wang

The objective of image manipulation detection is to identify and locate the manipulated regions in the images. Recent approaches mostly adopt the sophisticated Convolutional Neural Networks (CNNs) to capture the tampering artifacts left in…

Computer Vision and Pattern Recognition · Computer Science 2022-01-19 Wenyan Pan , Zhili Zhou , Miaogen Ling , Xin Geng , Q. M. Jonathan Wu

Social and information networks are gaining huge popularity recently due to their various applications. Knowledge representation through graphs in the form of nodes and edges should preserve as many characteristics of the original data as…

Machine Learning · Computer Science 2021-02-08 Rucha Bhalchandra Joshi , Subhankar Mishra

Deep neural networks have faced many problems in hyperspectral image classification, including the ineffective utilization of spectral-spatial joint information and the problems of gradient vanishing and overfitting that arise with…

Computer Vision and Pattern Recognition · Computer Science 2023-07-18 Guandong Li , Mengxia Ye

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

In hyperspectral image (HSI) classification, spatial context has demonstrated its significance in achieving promising performance. However, conventional spatial context-based methods simply assume that spatially neighboring pixels should…

Machine Learning · Computer Science 2019-09-27 Sheng Wan , Chen Gong , Ping Zhong , Shirui Pan , Guangyu Li , Jian Yang

Recently, Graph Convolutional Network (GCN) has been widely used in Hyperspectral Image (HSI) classification due to its satisfactory performance. However, the number of labeled pixels is very limited in HSI, and thus the available…

Computer Vision and Pattern Recognition · Computer Science 2023-05-03 Wentao Yu , Sheng Wan , Guangyu Li , Jian Yang , Chen Gong

Machine learning, particularly graph learning, is gaining increasing recognition for its transformative impact across various fields. One such promising application is in the realm of molecule design and discovery, notably within the…

Machine Learning · Computer Science 2024-01-10 Nianzu Yang , Huaijin Wu , Kaipeng Zeng , Yang Li , Junchi Yan

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

Chemical Physics · Physics 2023-12-22 Junwu Chen , Philippe Schwaller
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