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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

Graph Neural Networks have demonstrated significant success in graph classification tasks, yet they often require substantial computational resources and struggle to capture global graph properties effectively. We introduce LightTopoGAT, a…

Machine Learning · Computer Science 2025-12-16 Ankit Sharma , Sayan Roy Gupta

Recent years have seen the advent of molecular simulation datasets that are orders of magnitude larger and more diverse. These new datasets differ substantially in four aspects of complexity: 1. Chemical diversity (number of different…

The heterogeneity of breast cancer presents considerable challenges for its early detection, prognosis, and treatment selection. Convolutional neural networks often neglect the spatial relationships within histopathological images, which…

Computer Vision and Pattern Recognition · Computer Science 2023-07-18 Akhila Krishna K , Ravi Kant Gupta , Nikhil Cherian Kurian , Pranav Jeevan , Amit Sethi

Cancer, with its inherent heterogeneity, is commonly categorized into distinct subtypes based on unique traits, cellular origins, and molecular markers specific to each type. However, current studies primarily rely on complete multi-omics…

Machine Learning · Computer Science 2024-11-26 Yingxuan Ren , Fengtao Ren , Bo Yang

Gastric cancer and Colon adenocarcinoma represent widespread and challenging malignancies with high mortality rates and complex treatment landscapes. In response to the critical need for accurate prognosis in cancer patients, the medical…

Image and Video Processing · Electrical Eng. & Systems 2024-04-16 Xu Yan , Weimin Wang , MingXuan Xiao , Yufeng Li , Min Gao

Motivation: Molecular interaction networks summarize complex biological processes as graphs, whose structure is informative of biological function at multiple scales. Simultaneously, omics technologies measure the variation or activity of…

Quantitative Methods · Quantitative Biology 2020-12-24 Ramin Hasibi , Tom Michoel

Cancer subtype classification is crucial for personalized treatment and prognostic assessment. However, effectively integrating multi-omic data remains challenging due to the heterogeneous nature of genomic, epigenomic, and transcriptomic…

Machine Learning · Computer Science 2025-06-10 Sajib Acharjee Dip , Uddip Acharjee Shuvo , Dipanwita Mallick , Abrar Rahman Abir , Liqing Zhang

Combining different modalities of data from human tissues has been critical in advancing biomedical research and personalised medical care. In this study, we leverage a graph embedding model (i.e VGAE) to perform link prediction on…

Genomics · Quantitative Biology 2021-07-27 Amine Amor , Pietro Lio' , Vikash Singh , Ramon Viñas Torné , Helena Andres Terre

We developed OmicsMapNet approach to take advantage of existing deep leaning frameworks to analyze high-dimensional omics data as 2-dimensional images. The omics data of individual samples were first rearranged into 2D images in which…

Machine Learning · Statistics 2019-05-27 Shiyong Ma , Zhen Zhang

Recent studies often exploit Graph Convolutional Network (GCN) to model label dependencies to improve recognition accuracy for multi-label image recognition. However, constructing a graph by counting the label co-occurrence possibilities of…

Computer Vision and Pattern Recognition · Computer Science 2020-12-08 Jin Ye , Junjun He , Xiaojiang Peng , Wenhao Wu , Yu Qiao

Computer-aided molecular design (CAMD) studies quantitative structure-property relationships and discovers desired molecules using optimization algorithms. With the emergence of machine learning models, CAMD score functions may be replaced…

Computational Engineering, Finance, and Science · Computer Science 2023-12-07 Shiqiang Zhang , Juan S. Campos , Christian Feldmann , Frederik Sandfort , Miriam Mathea , Ruth Misener

Defining subtypes of complex diseases such as cancer and stratifying patient groups with the same disease but different subtypes for targeted treatments is important for personalized and precision medicine. Approaches that incorporate…

Quantitative Methods · Quantitative Biology 2018-05-25 Tianle Ma , Aidong Zhang

Multi-omics research has enhanced our understanding of cancer heterogeneity and progression. Investigating molecular data through multi-omics approaches is crucial for unraveling the complex biological mechanisms underlying cancer, thereby…

Improving patient outcomes depends on the prompt and accurate diagnosis of brain tumors, but manual MRI scan analysis is still time-consuming and unreliable. Although deep learning has shown promise, many of the models that are now in use…

Image and Video Processing · Electrical Eng. & Systems 2026-05-14 Md Fahimul Kabir Chowdhury , Jannatul Ferdous

Clinical decision-making in oncology involves multimodal data such as radiology scans, molecular profiling, histopathology slides, and clinical factors. Despite the importance of these modalities individually, no deep learning framework to…

Computer Vision and Pattern Recognition · Computer Science 2021-07-02 Nathaniel Braman , Jacob W. H. Gordon , Emery T. Goossens , Caleb Willis , Martin C. Stumpe , Jagadish Venkataraman

Network biology has been successfully used to help reveal complex mechanisms of disease, especially cancer. On the other hand, network biology requires in-depth knowledge to construct disease-specific networks, but our current knowledge is…

Computer Vision and Pattern Recognition · Computer Science 2018-06-18 Sungmin Rhee , Seokjun Seo , Sun Kim

Multi-sourced datasets are common in studies of variable interactions, for example, individual-level fMRI integration, cross-domain recommendation, etc, where each source induces a related but distinct dependency structure. Joint learning…

Methodology · Statistics 2025-12-08 Shixiang Liu , Yanhang Zhang , Zhifan Li , Jianxin Yin

A precise assessment of the risk of breast lesions can greatly lower it and assist physicians in choosing the best course of action. To categorise breast lesions, the majority of current computer-aided systems only use characteristics from…

Image and Video Processing · Electrical Eng. & Systems 2025-08-25 Muhaisin Tiyumba Nantogmah , Abdul-Barik Alhassan , Salamudeen Alhassan

Recent research on integrating Large Language Models (LLMs) with Graph Neural Networks (GNNs) typically follows two approaches: LLM-centered models, which convert graph data into tokens for LLM processing, and GNN-centered models, which use…

Machine Learning · Computer Science 2024-12-11 Haotong Yang , Xiyuan Wang , Qian Tao , Shuxian Hu , Zhouchen Lin , Muhan Zhang
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