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The role of pharmacists is evolving from medicine dispensing to delivering comprehensive pharmaceutical services within multidisciplinary healthcare teams. Central to this shift is access to accurate, up-to-date medicinal product…

Artificial Intelligence · Computer Science 2025-06-24 Lizzy Farrugia , Lilian M. Azzopardi , Jeremy Debattista , Charlie Abela

Clinical trials are crucial for drug development but are time consuming, expensive, and often burdensome on patients. More importantly, clinical trials face uncertain outcomes due to issues with efficacy, safety, or problems with patient…

Computers and Society · Computer Science 2022-03-15 Tianfan Fu , Kexin Huang , Cao Xiao , Lucas M. Glass , Jimeng Sun

Neoplasms (NPs) and neurological diseases and disorders (NDDs) are amongst the major classes of diseases underlying deaths of a disproportionate number of people worldwide. To determine if there exist some distinctive features in the local…

Molecular Networks · Quantitative Biology 2022-12-27 Vikram Singh , Vikram Singh

Rapid advances in high-throughput technologies have led to considerable interest in analyzing genome-scale data in the context of biological pathways, with the goal of identifying functional systems that are involved in a given phenotype.…

Quantitative Methods · Quantitative Biology 2015-06-01 Rosemary Braun , Sahil Shah

The advent of high--throughput transcription profiling technologies has enabled identification of genes and pathways associated with disease, providing new avenues for precision medicine. A key challenge is to analyze this data in the…

Quantitative Methods · Quantitative Biology 2019-01-11 Sahil D. Shah , Rosemary Braun

Knowledge graphs (KGs) are powerful tools for modelling complex, multi-relational data and supporting hypothesis generation, particularly in applications like drug repurposing. However, for predictive methods to gain acceptance as credible…

Artificial Intelligence · Computer Science 2026-02-06 Susana Nunes , Samy Badreddine , Catia Pesquita

Predicting signed interactions in biological networks is crucial for understanding drug mechanisms and facilitating drug repurposing. While deep graph models have demonstrated success in modeling complex biological systems, existing…

Machine Learning · Computer Science 2025-03-19 Shuyi Jin , Mengji Zhang , Meijie Wang , Lun Yu

Pain is a significant global health issue, and the current treatment options for pain management have limitations in terms of effectiveness, side effects, and potential for addiction. There is a pressing need for improved pain treatments…

Biomolecules · Quantitative Biology 2023-07-13 Long Chen , Jian Jiang , Bozheng Dou , Hongsong Feng , Jie Liu , Yueying Zhu , Bengong Zhang , Tianshou Zhou , Guo-Wei Wei

Deep learning-based computational methods have achieved promising results in predicting protein-protein interactions (PPIs). However, existing benchmarks predominantly focus on isolated pairwise evaluations, overlooking a model's capability…

Machine Learning · Computer Science 2025-10-23 Xinzhe Zheng , Hao Du , Fanding Xu , Jinzhe Li , Zhiyuan Liu , Wenkang Wang , Tao Chen , Wanli Ouyang , Stan Z. Li , Yan Lu , Nanqing Dong , Yang Zhang

Recent advances and achievements of artificial intelligence (AI) as well as deep and graph learning models have established their usefulness in biomedical applications, especially in drug-drug interactions (DDIs). DDIs refer to a change in…

Biomedical networks (or graphs) are universal descriptors for systems of interacting elements, from molecular interactions and disease co-morbidity to healthcare systems and scientific knowledge. Advances in artificial intelligence,…

Machine Learning · Computer Science 2025-02-07 Michelle M. Li , Kexin Huang , Marinka Zitnik

The 7-point checklist (7PCL) is a widely used diagnostic tool in dermoscopy for identifying malignant melanoma by assigning point values to seven specific attributes. However, the traditional 7PCL is limited to distinguishing between…

Computer Vision and Pattern Recognition · Computer Science 2025-09-11 Yuheng Wang , Tianze Yu , Jiayue Cai , Sunil Kalia , Harvey Lui , Z. Jane Wang , Tim K. Lee

Existing data-centric methods for protein science generally cannot sufficiently capture and leverage biology knowledge, which may be crucial for many protein tasks. To facilitate research in this field, we create ProteinKG65, a knowledge…

Quantitative Methods · Quantitative Biology 2022-11-15 Siyuan Cheng , Xiaozhuan Liang , Zhen Bi , Huajun Chen , Ningyu Zhang

We propose a method for gene expression based analysis of cancer phenotypes incorporating network biology knowledge through unsupervised construction of computational graphs. The structural construction of the computational graphs is driven…

Molecular Networks · Quantitative Biology 2020-10-02 Paul Scherer , Maja Trȩbacz , Nikola Simidjievski , Zohreh Shams , Helena Andres Terre , Pietro Liò , Mateja Jamnik

Graph neural networks (GNNs) have been popularly used in analyzing graph-structured data, showing promising results in various applications such as node classification, link prediction and network recommendation. In this paper, we present a…

Machine Learning · Computer Science 2021-08-11 Qinkai Zheng , Houyi Li , Peng Zhang , Zhixiong Yang , Guowei Zhang , Xintan Zeng , Yongchao Liu

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

Identifying druggable genes is essential for developing effective pharmaceuticals. With the availability of extensive, high-quality data, computational methods have become a significant asset. Protein Interaction Network (PIN) is valuable…

Machine Learning · Computer Science 2025-01-06 George Yuanji Wang , Srisharan Murugesan , Aditya Prince Rohatgi

Purpose: (1) To assess the performance of geometric deep learning (PointNet) in diagnosing glaucoma from a single optical coherence tomography (OCT) 3D scan of the optic nerve head (ONH); (2) To compare its performance to that obtained with…

Image and Video Processing · Electrical Eng. & Systems 2022-04-15 Alexandre H. Thiery , Fabian Braeu , Tin A. Tun , Tin Aung , Michael J. A. Girard

Understanding disease similarity is critical for advancing diagnostics, drug discovery, and personalized treatment strategies. We present PhenoGnet, a novel graph-based contrastive learning framework designed to predict disease similarity…

Genomics · Quantitative Biology 2025-09-18 Ranga Baminiwatte , Kazi Jewel Rana , Aaron J. Masino

Predicting interactions between structured entities lies at the core of numerous tasks such as drug regimen and new material design. In recent years, graph neural networks have become attractive. They represent structured entities as graphs…

Machine Learning · Computer Science 2020-04-21 Nuo Xu , Pinghui Wang , Long Chen , Jing Tao , Junzhou Zhao
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