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Explainable Graph Neural Networks (GNNs) have been developed and applied to drug-protein binding prediction to identify the key chemical structures in a drug that have active interactions with the target proteins. However, the key…

Biomolecules · Quantitative Biology 2023-09-25 Yang Wang , Zanyu Shi , Timothy Richardson , Kun Huang , Pathum Weerawarna , Yijie Wang

Graph neural network (GNN) models are increasingly being used for the classification of electroencephalography (EEG) data. However, GNN-based diagnosis of neurological disorders, such as Alzheimer's disease (AD), remains a relatively…

Neurons and Cognition · Quantitative Biology 2023-12-21 Dominik Klepl , Fei He , Min Wu , Daniel J. Blackburn , Ptolemaios G. Sarrigiannis

With the rapid deployment of graph neural networks (GNNs) based techniques into a wide range of applications such as link prediction, node classification, and graph classification the explainability of GNNs has become an indispensable…

Machine Learning · Computer Science 2023-01-03 Yiqiao Li , Jianlong Zhou , Boyuan Zheng , Fang Chen

Dementia is a progressive neurodegenerative disorder with multiple etiologies, including Alzheimer's disease, Parkinson's disease, frontotemporal dementia, and vascular dementia. Its clinical and biological heterogeneity makes diagnosis and…

Machine Learning · Computer Science 2025-09-24 Niharika Tewari , Nguyen Linh Dan Le , Mujie Liu , Jing Ren , Ziqi Xu , Tabinda Sarwar , Veeky Baths , Feng Xia

Early detection of cancer plays a key role in improving survival rates, but identifying reliable biomarkers from RNA-seq data is still a major challenge. The data are high-dimensional, and conventional statistical methods often fail to…

Machine Learning · Computer Science 2025-12-09 Shreyas Shende , Varsha Narayanan , Vishal Fenn , Yiran Huang , Dincer Goksuluk , Gaurav Choudhary , Melih Agraz , Mengjia Xu

DNA microarray gene-expression data has been widely used to identify cancerous gene signatures. Microarray can increase the accuracy of cancer diagnosis and prognosis. However, analyzing the large amount of gene expression data from…

Neural and Evolutionary Computing · Computer Science 2024-11-21 Maryam Eshraghi Evari , Md Nasir Sulaiman , Amir Rajabi Behjat

Recently, Graph Neural Networks (GNNs) have significantly advanced the performance of machine learning tasks on graphs. However, this technological breakthrough makes people wonder: how does a GNN make such decisions, and can we trust its…

Machine Learning · Computer Science 2024-02-26 Xiaoqi Wang , Han-Wei Shen

Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect…

Machine Learning · Computer Science 2020-11-10 Emily Alsentzer , Samuel G. Finlayson , Michelle M. Li , Marinka Zitnik

The integration of heterogeneous multi-omics datasets at a systems level remains a central challenge for developing analytical and computational models in precision cancer diagnostics. This paper introduces Multi-Omics Graph…

Graph kernels are historically the most widely-used technique for graph classification tasks. However, these methods suffer from limited performance because of the hand-crafted combinatorial features of graphs. In recent years, graph neural…

Machine Learning · Computer Science 2022-02-28 Aosong Feng , Chenyu You , Shiqiang Wang , Leandros Tassiulas

In healthcare, it is essential to explain the decision-making process of machine learning models to establish the trustworthiness of clinicians. This paper introduces BI-RADS-Net, a novel explainable deep learning approach for cancer…

Computer Vision and Pattern Recognition · Computer Science 2021-10-11 Boyu Zhang , Aleksandar Vakanski , Min Xian

Graph-based neural network models are gaining traction in the field of representation learning due to their ability to uncover latent topological relationships between entities that are otherwise challenging to identify. These models have…

Image and Video Processing · Electrical Eng. & Systems 2023-07-25 Aryan Singh , Pepijn Van de Ven , Ciarán Eising , Patrick Denny

Early detection is crucial for successful cancer treatment and increasing survivability rates, particularly in the most common forms. Ten different cancers have been identified in most of these advances that effectively use CNNs…

Computer Vision and Pattern Recognition · Computer Science 2026-05-15 Hossein Molaeian , Kaveh Karamjani , Sina Teimouri , Saeed Roshani , Sobhan Roshani

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

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

Machine Learning · Computer Science 2020-11-17 Shuo Zhang , Yang Liu , Lei Xie

In anti-cancer drug development, a major scientific challenge is disentangling the complex relationships between high-dimensional genomics data from patient tumor samples, the corresponding tumor's organ of origin, the drug targets…

Machine Learning · Computer Science 2024-03-29 Omid Bazgir , Zichen Wang , Ji Won Park , Marc Hafner , James Lu

Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications,…

Machine Learning · Computer Science 2024-02-21 Xiandong Zou , Xiangyu Zhao , Pietro Liò , Yiren Zhao

One significant challenge of exploiting Graph neural networks (GNNs) in real-life scenarios is that they are always treated as black boxes, therefore leading to the requirement of interpretability. To address this, model-level…

Machine Learning · Computer Science 2025-09-22 Xiao Yue , Guangzhi Qu , Lige Gan

Genetic mutations can cause disease by disrupting normal gene function. Identifying the disease-causing mutations from millions of genetic variants within an individual patient is a challenging problem. Computational methods which can…

Machine Learning · Computer Science 2021-06-28 Jun Cheng , Carolin Lawrence , Mathias Niepert

Recently, subgraphs-enhanced Graph Neural Networks (SGNNs) have been introduced to enhance the expressive power of Graph Neural Networks (GNNs), which was proved to be not higher than the 1-dimensional Weisfeiler-Leman isomorphism test. The…

Machine Learning · Computer Science 2023-01-20 Michele Guerra , Indro Spinelli , Simone Scardapane , Filippo Maria Bianchi