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Deep learning has gained great success in various classification tasks. Typically, deep learning models learn underlying features directly from data, and no underlying relationship between classes are included. Similarity between classes…

Computer Vision and Pattern Recognition · Computer Science 2020-09-28 Xueli Xiao , Chunyan Ji , Thosini Bamunu Mudiyanselage , Yi Pan

Graph neural networks have recently become a standard method for analysing chemical compounds. In the field of molecular property prediction, the emphasis is now put on designing new model architectures, and the importance of atom…

Chemical Physics · Physics 2021-02-15 Agnieszka Pocha , Tomasz Danel , Łukasz Maziarka

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

Biomolecules · Quantitative Biology 2024-01-17 Jan G. Rittig , Qinghe Gao , Manuel Dahmen , Alexander Mitsos , Artur M. Schweidtmann

Graph neural networks have emerged as a promising paradigm for image processing, yet their performance in image classification tasks is hindered by a limited consideration of the underlying structure and relationships among visual entities.…

Computer Vision and Pattern Recognition · Computer Science 2025-10-28 Usama Zidan , Mohamed Gaber , Mohammed M. Abdelsamea

Graph neural networks (GNNs) have gained prominence in recommendation systems in recent years. By representing the user-item matrix as a bipartite and undirected graph, GNNs have demonstrated their potential to capture short- and…

Information Retrieval · Computer Science 2023-11-29 Daniele Malitesta , Claudio Pomo , Tommaso Di Noia

Graph Neural Networks (GNNs) have excelled in predicting graph properties in various applications ranging from identifying trends in social networks to drug discovery and malware detection. With the abundance of new architectures and…

Machine Learning · Computer Science 2024-06-06 Roya Aliakbarisani , Robert Jankowski , M. Ángeles Serrano , Marián Boguñá

With the arrival of the big data era, more and more data are becoming readily available in various real-world applications and those data are usually highly heterogeneous. Taking computational medicine as an example, we have both Electronic…

Machine Learning · Computer Science 2019-05-08 Xi Sheryl Zhang , Jingyuan Chou , Fei Wang

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 neural architecture search has received a lot of attention as Graph Neural Networks (GNNs) has been successfully applied on the non-Euclidean data recently. However, exploring all possible GNNs architectures in the huge search space…

Machine Learning · Computer Science 2021-12-08 Jiamin Chen , Jianliang Gao , Yibo Chen , Oloulade Babatounde Moctard , Tengfei Lyu , Zhao Li

Graph Neural Networks (GNNs) have emerged as a flexible and powerful approach for learning over graphs. Despite this success, existing GNNs are constrained by their local message-passing architecture and are provably limited in their…

Machine Learning · Computer Science 2021-10-29 Rajat Talak , Siyi Hu , Lisa Peng , Luca Carlone

Many scientific and engineering processes produce spatially unstructured data. However, most data-driven models require a feature matrix that enforces both a set number and order of features for each sample. They thus cannot be easily…

Machine Learning · Computer Science 2021-09-30 Francis Ogoke , Kazem Meidani , Amirreza Hashemi , Amir Barati Farimani

Graph neural networks denote a group of neural network models introduced for the representation learning tasks on graph data specifically. Graph neural networks have been demonstrated to be effective for capturing network structure…

Machine Learning · Computer Science 2019-09-30 Jiawei Zhang

Proteins perform much of the work in living organisms, and consequently the development of efficient computational methods for protein representation is essential for advancing large-scale biological research. Most current approaches…

Quantitative Methods · Quantitative Biology 2023-06-09 Francesco Ceccarelli , Lorenzo Giusti , Sean B. Holden , Pietro Liò

Precision medicine tailored to individual patients has gained significant attention in recent times. Machine learning techniques are now employed to process personalized data from various sources, including images, genetics, and…

Machine Learning · Computer Science 2023-11-27 Jie Lian , Xufang Luo , Caihua Shan , Dongqi Han , Varut Vardhanabhuti , Dongsheng Li

Graph Convolutional Neural Networks (GCNNs) are the most recent exciting advancement in deep learning field and their applications are quickly spreading in multi-cross-domains including bioinformatics, chemoinformatics, social networks,…

Machine Learning · Statistics 2018-08-28 Saurabh Verma , Zhi-Li Zhang

Graph neural networks (GNNs) have emerged as powerful tools for learning protein structures by capturing spatial relationships at the residue level. However, existing GNN-based methods often face challenges in learning multiscale…

Machine Learning · Computer Science 2026-02-03 Shih-Hsin Wang , Yuhao Huang , Taos Transue , Justin Baker , Jonathan Forstater , Thomas Strohmer , Bao Wang

In the realm of skin lesion image classification, the intricate spatial and semantic features pose significant challenges for conventional Convolutional Neural Network (CNN)-based methodologies. These challenges are compounded by the…

Computer Vision and Pattern Recognition · Computer Science 2024-03-20 K. P. Santoso , R. V. H. Ginardi , R. A. Sastrowardoyo , F. A. Madany

Data-driven approaches for depression diagnosis have emerged as a significant research focus in neuromedicine, driven by the development of relevant datasets. Recently, graph neural network (GNN)-based models have gained widespread adoption…

Machine Learning · Computer Science 2025-05-01 Chengkai Yang , Xingping Dong , Xiaofen Zong

Recent years have witnessed fast developments of graph neural networks (GNNs) that have benefited myriad graph analytic tasks and applications. Most GNNs rely on the homophily assumption that nodes belonging to the same class are more…

Machine Learning · Computer Science 2026-04-21 Xin Zheng , Yi Wang , Yixin Liu , Ming Li , Miao Zhang , Di Jin , Philip S. Yu , Shirui Pan

Convolutional neural networks (CNN) have been frequently used to extract subject-invariant features from electroencephalogram (EEG) for classification tasks. This approach holds the underlying assumption that electrodes are equidistant…

Machine Learning · Computer Science 2021-06-18 Andac Demir , Toshiaki Koike-Akino , Ye Wang , Masaki Haruna , Deniz Erdogmus
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