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Integrating multi-omics data, such as DNA methylation, mRNA expression, and microRNA (miRNA) expression, offers a comprehensive view of the biological mechanisms underlying disease. However, the high dimensionality of multi-omics data, the…

Machine Learning · Computer Science 2026-02-12 Tiantian Yang , Zhiqian Chen

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

Early cancer detection remains one of the most critical challenges in modern healthcare, where delayed diagnosis significantly reduces survival outcomes. Recent advancements in artificial intelligence, particularly deep learning, have…

Computer Vision and Pattern Recognition · Computer Science 2025-12-02 Emmanuella Avwerosuoghene Oghenekaro

As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular…

Machine Learning · Computer Science 2020-09-29 Zeren Shui , George Karypis

Deep learning utilizing deep neural networks (DNNs) has achieved a lot of success recently in many important areas such as computer vision, natural language processing, and recommendation systems. The lack of convexity for DNNs has been…

Machine Learning · Computer Science 2022-06-14 Jingcheng Zhou , Wei Wei , Xing Li , Bowen Pang , Zhiming Zheng

While deep learning has achieved great success in many fields, one common criticism about deep learning is its lack of interpretability. In most cases, the hidden units in a deep neural network do not have a clear semantic meaning or…

Genomics · Quantitative Biology 2019-06-04 Tianle Ma , Aidong Zhang

Breast cancer is a common fatal disease for women. Early diagnosis and detection is necessary in order to improve the prognosis of breast cancer affected people. For predicting breast cancer, several automated systems are already developed…

Image and Video Processing · Electrical Eng. & Systems 2020-06-03 Subrato Bharati , Prajoy Podder , M. Rubaiyat Hossain Mondal

Several machine learning techniques for accurate detection of skin cancer from medical images have been reported. Many of these techniques are based on pre-trained convolutional neural networks (CNNs), which enable training the models based…

Computer Vision and Pattern Recognition · Computer Science 2021-05-18 Aqsa Saeed Qureshi , Teemu Roos

This study explores the use of graph neural networks (GNNs) with hierarchical pooling and multiple convolution layers for cancer classification based on RNA-seq data. We combine gene expression data from The Cancer Genome Atlas (TCGA) with…

Machine Learning · Computer Science 2026-01-13 Thomas Vaitses Fontanari , Mariana Recamonde-Mendoza

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

Computational Physics · Physics 2024-06-25 Johannes Gasteiger , Florian Becker , Stephan Günnemann

Graphs are ubiquitous in social networks and biochemistry, where Graph Neural Networks (GNN) are the state-of-the-art models for prediction. Graphs can be evolving and it is vital to formally model and understand how a trained GNN responds…

Machine Learning · Computer Science 2024-03-12 Yazheng Liu , Xi Zhang , Sihong Xie

The exploration of cellular heterogeneity within the tumor microenvironment (TME) via single-cell RNA sequencing (scRNA-seq) is essential for understanding cancer progression and response to therapy. Current scRNA-seq approaches, however,…

Genomics · Quantitative Biology 2025-02-06 Yu-An Huang , Yue-Chao Li , Hai-Ru You , Jie Pan , Xiyue Cao , Xinyuan Li , Zhi-An Huang , Zhu-Hong You

Heterogeneous molecular entities and their interactions, commonly depicted as a network, are crucial for advancing our systems-level understanding of biology. With recent advancements in high-throughput data generation and a significant…

Quantitative Methods · Quantitative Biology 2026-03-18 Kishan KC , Rui Li , Paribesh Regmi , Anne R. Haake

In real-world applications, spectral Graph Neural Networks (GNNs) are powerful tools for processing diverse types of graphs. However, a single GNN often struggles to handle different graph types-such as homogeneous and heterogeneous…

Machine Learning · Computer Science 2024-12-19 Shibing Mo , Kai Wu , Qixuan Gao , Xiangyi Teng , Jing Liu

Real data collected from different applications that have additional topological structures and connection information are amenable to be represented as a weighted graph. Considering the node labeling problem, Graph Neural Networks (GNNs)…

Social and Information Networks · Computer Science 2020-02-06 Xiaoxiao Li , Joao Saude

Single-cell RNA sequencing (scRNA-seq) technology provides high-throughput gene expression data to study the cellular heterogeneity and dynamics of complex organisms. Graph neural networks (GNNs) have been widely used for automatic cell…

Machine Learning · Computer Science 2023-12-19 Rui Yang , Wenrui Dai , Chenglin Li , Junni Zou , Dapeng Wu , Hongkai Xiong

Prostate cancer is one of the most common causes of cancer deaths in men. There is a growing demand for noninvasively and accurately diagnostic methods that facilitate the current standard prostate cancer risk assessment in clinical…

Image and Video Processing · Electrical Eng. & Systems 2021-12-30 Ping-Chang Lin , Teodora Szasz , Hakizumwami B. Runesha

Graph Neural Networks (GNNs) are a powerful tool for machine learning on graphs.GNNs combine node feature information with the graph structure by recursively passing neural messages along edges of the input graph. However, incorporating…

Machine Learning · Computer Science 2019-11-15 Rex Ying , Dylan Bourgeois , Jiaxuan You , Marinka Zitnik , Jure Leskovec

Identifying the genes and mutations that drive the emergence of tumors is a major step to improve understanding of cancer and identify new directions for disease diagnosis and treatment. Despite the large volume of genomics data, the…

Machine Learning · Computer Science 2022-04-05 Renan Andrades , Mariana Recamonde-Mendoza

Graph neural networks (GNNs) are increasingly used to model biological systems, yet the reliability of post-hoc explanation methods for recovering meaningful molecular mechanisms remains unclear. Here, we systematically evaluate four widely…

Molecular Networks · Quantitative Biology 2026-05-22 Kyle Higgins , Ivan Laponogov , Dennis Veselkov , Kirill Veselkov