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Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Machine Learning · Computer Science 2025-08-26 XiaYu Liu , Chao Fan , Yang Liu , Hou-biao Li

Molecular subtyping of breast cancer is crucial for personalized treatment and prognosis. Traditional classification approaches rely on either histopathological images or gene expression profiling, limiting their predictive power. In this…

Computer Vision and Pattern Recognition · Computer Science 2025-03-05 Amin Honarmandi Shandiz

Graph representation learning is to learn universal node representations that preserve both node attributes and structural information. The derived node representations can be used to serve various downstream tasks, such as node…

Machine Learning · Computer Science 2020-11-16 Yuxiang Ren , Bo Liu , Chao Huang , Peng Dai , Liefeng Bo , Jiawei Zhang

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…

Machine Learning · Computer Science 2024-11-13 Chenqing Hua

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,…

Machine Learning · Computer Science 2022-04-13 Ines Chami , Sami Abu-El-Haija , Bryan Perozzi , Christopher Ré , Kevin Murphy

Cognitive neuroscience is enjoying rapid increase in extensive public brain-imaging datasets. It opens the door to large-scale statistical models. Finding a unified perspective for all available data calls for scalable and automated…

Machine Learning · Statistics 2019-05-16 Arthur Mensch , Julien Mairal , Danilo Bzdok , Bertrand Thirion , Gaël Varoquaux

Cancer clinics capture disease data at various scales, from genetic to organ level. Current bioinformatic methods struggle to handle the heterogeneous nature of this data, especially with missing modalities. We propose PARADIGM, a Graph…

Cell Behavior · Quantitative Biology 2024-11-22 Asim Waqas , Aakash Tripathi , Paul Stewart , Mia Naeini , Matthew B. Schabath , Ghulam Rasool

Graph Neural Networks (GNN) are reshaping our understanding of biomedicine and diseases by revealing the deep connections among genes and cells. As both algorithmic and biomedical technologies have advanced significantly, we're entering a…

Machine Learning · Computer Science 2023-10-17 Konstantinos Lazaros , Dimitris E. Koumadorakis , Panagiotis Vlamos , Aristidis G. Vrahatis

Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…

Machine Learning · Computer Science 2024-12-03 Junchao Lin , Yuan Wan , Jingwen Xu , Xingchen Qi

Inferring gene regulatory networks (GRNs) from single-cell RNA sequencing (scRNA-seq) data is a complex challenge that requires capturing the intricate relationships between genes and their regulatory interactions. In this study, we tackle…

Machine Learning · Computer Science 2024-07-26 Sindhura Kommu , Yizhi Wang , Yue Wang , Xuan Wang

Graph deep learning (GDL) has demonstrated impressive performance in predicting population-based brain disorders (BDs) through the integration of both imaging and non-imaging data. However, the effectiveness of GDL based methods heavily…

Computer Vision and Pattern Recognition · Computer Science 2025-03-31 Luhui Cai , Weiming Zeng , Hongyu Chen , Hua Zhang , Yueyang Li , Yu Feng , Hongjie Yan , Lingbin Bian , Wai Ting Siok , Nizhuan Wang

Graph Neural Networks (GNNs) have become a prevailing tool for learning physical dynamics. However, they still encounter several challenges: 1) Physical laws abide by symmetry, which is a vital inductive bias accounting for model…

Machine Learning · Computer Science 2022-10-14 Jiaqi Han , Wenbing Huang , Hengbo Ma , Jiachen Li , Joshua B. Tenenbaum , Chuang Gan

Machine learning methods can detect complex relationships between variables, but usually do not exploit domain knowledge. This is a limitation because in many scientific disciplines, such as systems biology, domain knowledge is available in…

Artificial Intelligence · Computer Science 2023-07-31 Bastian Pfeifer , Hubert Baniecki , Anna Saranti , Przemyslaw Biecek , Andreas Holzinger

Graph neural networks (GNNs) are powerful machine learning models designed to handle irregularly structured data. However, their generic design often proves inadequate for analyzing brain connectomes in Alzheimer's Disease (AD),…

Machine Learning · Computer Science 2024-12-10 Zhepeng Wang , Runxue Bao , Yawen Wu , Guodong Liu , Lei Yang , Liang Zhan , Feng Zheng , Weiwen Jiang , Yanfu Zhang

Research into deep learning models for molecular property prediction has primarily focused on the development of better Graph Neural Network (GNN) architectures. Though new GNN variants continue to improve performance, their modifications…

Quantitative Methods · Quantitative Biology 2021-11-23 Toni Sagayaraj , Carsten Eickhoff

Multimodal learning is a framework for building models that make predictions based on different types of modalities. Important challenges in multimodal learning are the inference of shared representations from arbitrary modalities and…

Machine Learning · Computer Science 2022-07-06 Masahiro Suzuki , Yutaka Matsuo

Heterogeneous graphs with heterophily have emerged as a powerful abstraction for modeling complex real-world systems, where nodes of different types and labels interact in diverse and often non-homophilous ways. Despite recent advances,…

Artificial Intelligence · Computer Science 2026-05-01 Yihan Zhang , Ercan E. Kuruoglu

This paper explores the applications and challenges of graph neural networks (GNNs) in processing complex graph data brought about by the rapid development of the Internet. Given the heterogeneity and redundancy problems that graph data…

Machine Learning · Computer Science 2024-10-24 Jianjun Wei , Yue Liu , Xin Huang , Xin Zhang , Wenyi Liu , Xu Yan

We present a morphological-symmetry-equivariant heterogeneous graph neural network, namely MS-HGNN, for robotic dynamics learning, that integrates robotic kinematic structures and morphological symmetries into a single graph network. These…

Robotics · Computer Science 2026-03-11 Fengze Xie , Sizhe Wei , Yue Song , Yisong Yue , Lu Gan

Recent deep learning models can efficiently combine inputs from different modalities (e.g., images and text) and learn to align their latent representations, or to translate signals from one domain to another (as in image captioning, or…

Artificial Intelligence · Computer Science 2025-11-27 Benjamin Devillers , Léopold Maytié , Rufin VanRullen
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