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Network topology excels at structural predictions but fails to capture functional semantics encoded in biomedical literature. We present RAG-GNN, an end-to-end trainable retrieval-augmented graph neural network framework that integrates GNN…

Molecular Networks · Quantitative Biology 2026-05-14 Hasi Hays , William J. Richardson

As urban environments grow, the modelling of transportation systems becomes increasingly complex. This paper advances the field of travel demand modelling by introducing advanced Graph Neural Network (GNN) architectures as surrogate models,…

Machine Learning · Computer Science 2025-03-21 Nikita Makarov , Santhanakrishnan Narayanan , Constantinos Antoniou

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

A key challenge in learning from multimodal biological data is missing modalities, where data from one or more modalities are absent for some patients. Existing approaches either exclude patients with missing modalities, impute missing…

Machine Learning · Computer Science 2026-05-19 Sina Tabakhi , Chen , Chen , Haiping Lu

The graph structure is a commonly used data storage mode, and it turns out that the low-dimensional embedded representation of nodes in the graph is extremely useful in various typical tasks, such as node classification, link prediction ,…

Social and Information Networks · Computer Science 2020-08-03 Xing Li , Wei Wei , Xiangnan Feng , Xue Liu , Zhiming Zheng

While the celebrated graph neural networks yield effective representations for individual nodes of a graph, there has been relatively less success in extending to the task of graph similarity learning. Recent work on graph similarity…

Machine Learning · Computer Science 2021-08-20 Xiang Ling , Lingfei Wu , Saizhuo Wang , Tengfei Ma , Fangli Xu , Alex X. Liu , Chunming Wu , Shouling Ji

Many skin lesion analysis (SLA) methods recently focused on developing a multi-modal-based multi-label classification method due to two factors. The first is multi-modal data, i.e., clinical and dermoscopy images, which can provide…

Computer Vision and Pattern Recognition · Computer Science 2023-07-06 Peng Tang , Yang Nan , Tobias Lasser

Graph neural networks (GNNs) have achieved great success in many scenarios with graph-structured data. However, in many real applications, there are three issues when applying GNNs: graphs are unknown, nodes have noisy features, and graphs…

Machine Learning · Computer Science 2022-10-11 Yixiang Shan , Jielong Yang , Xing Liu , Yixing Gao , Hechang Chen , Shuzhi Sam Ge

Molecular representation learning is vital for various downstream applications, including the analysis and prediction of molecular properties and side effects. While Graph Neural Networks (GNNs) have been a popular framework for modeling…

Machine Learning · Computer Science 2025-02-18 Pengcheng Jiang , Cao Xiao , Tianfan Fu , Parminder Bhatia , Taha Kass-Hout , Jimeng Sun , Jiawei Han

Graph Neural Networks (GNNs) have gained popularity in various learning tasks, with successful applications in fields like molecular biology, transportation systems, and electrical grids. These fields naturally use graph data, benefiting…

Machine Learning · Computer Science 2024-09-23 Caio F. Deberaldini Netto , Zhiyang Wang , Luana Ruiz

Due to the high heterogeneity and clinical characteristics of cancer, there are significant differences in multi-omic data and clinical characteristics among different cancer subtypes. Therefore, accurate classification of cancer subtypes…

Quantitative Methods · Quantitative Biology 2023-08-23 Liangrui Pan , Dazheng Liu , Zhichao Feng , Wenjuan Liu , Shaoliang Peng

Graph Neural Networks (GNNs) have led to state-of-the-art performance on a variety of machine learning tasks such as recommendation, node classification and link prediction. Graph neural network models generate node embeddings by merging…

Machine Learning · Computer Science 2020-11-04 Yunpeng Weng , Xu Chen , Liang Chen , Wei Liu

Graph Neural Networks (GNNs) are effective for processing graph-structured data but face challenges with large graphs due to high memory requirements and inefficient sparse matrix operations on GPUs. Quantum Computing (QC) offers a…

Machine Learning · Computer Science 2025-11-04 Mikel Casals , Vasilis Belis , Elias F. Combarro , Eduard Alarcón , Sofia Vallecorsa , Michele Grossi

Recent advances in deep learning have accelerated its use in various applications, such as cellular image analysis and molecular discovery. In molecular discovery, a generative adversarial network (GAN), which comprises a discriminator to…

Machine Learning · Computer Science 2023-04-13 Daniel Manu , Jingjing Yao , Wuji Liu , Xiang Sun

Graph Neural Networks (GNNs) have emerged as promising solutions for collaborative filtering (CF) through the modeling of user-item interaction graphs. The nucleus of existing GNN-based recommender systems involves recursive message passing…

Machine Learning · Computer Science 2024-05-21 Peiyan Zhang , Yuchen Yan , Xi Zhang , Chaozhuo Li , Senzhang Wang , Feiran Huang , Sunghun Kim

Graph Neural Networks (GNNs) have gained traction in the complex domain of drug discovery because of their ability to process graph-structured data such as drug molecule models. This approach has resulted in a myriad of methods and models…

Machine Learning · Computer Science 2025-09-10 Katherine Berry , Liang Cheng

The integration of multi-omics single-cell data remains challenging due to high-dimensionality and complex inter-modality relationships. To address this, we introduce MoRE-GNN (Multi-omics Relational Edge Graph Neural Network), a…

Machine Learning · Computer Science 2025-10-09 Zhiyu Wang , Sonia Koszut , Pietro Liò , Francesco Ceccarelli

Discovering distinct features and their relations from data can help us uncover valuable knowledge crucial for various tasks, e.g., classification. In neuroimaging, these features could help to understand, classify, and possibly prevent…

Machine Learning · Computer Science 2022-02-15 Usman Mahmood , Zening Fu , Vince Calhoun , Sergey Plis

We explore different strategies to integrate prior domain knowledge into the design of a deep neural network (DNN). We focus on graph neural networks (GNN), with a use case of estimating the potential energy of chemical systems (molecules…

Machine Learning · Computer Science 2022-08-26 Jay Morgan , Adeline Paiement , Christian Klinke

Classifying research output into context-specific label taxonomies is a challenging and relevant downstream task, given the volume of existing and newly published articles. We propose a method to enhance the performance of article…

Machine Learning · Computer Science 2024-05-29 Khang Ly , Yury Kashnitsky , Savvas Chamezopoulos , Valeria Krzhizhanovskaya