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Predicting drug-gene associations is crucial for drug development and disease treatment. While graph neural networks (GNN) have shown effectiveness in this task, they face challenges with data sparsity and efficient contrastive learning…

Machine Learning · Computer Science 2025-02-14 Jiayang Wu , Wensheng Gan , Philip S. Yu

A pharmacological effect of a drug on cells, organs and systems refers to the specific biochemical interaction produced by a drug substance, which is called its mechanism of action. Drug repositioning (or drug repurposing) is a fundamental…

Machine Learning · Computer Science 2020-05-19 Dehua Chen , Amir Jalilifard , Adriano Veloso , Nivio Ziviani

Background: The problem of predicting whether a drug combination of arbitrary orders is likely to induce adverse drug reactions is considered in this manuscript. Methods: Novel kernels over drug combinations of arbitrary orders are…

Machine Learning · Computer Science 2019-02-26 Wen-Hao Chiang , Li Shen , Lang Li , Xia Ning

Drug combinations offer therapeutic benefits but also carry the risk of adverse drug-drug interactions (DDIs), especially under complex molecular structures. Accurate DDI event prediction requires capturing fine-grained inter-drug…

Machine Learning · Computer Science 2025-10-27 Xuan Lin , Aocheng Ding , Tengfei Ma , Hua Liang , Zhe Quan

Medication Recommendation (MR) is a promising research topic which booms diverse applications in the healthcare and clinical domains. However, existing methods mainly rely on sequential modeling and static graphs for representation…

Machine Learning · Computer Science 2025-01-16 Guanlin Liu , Xiaomei Yu , Zihao Liu , Xue Li , Xingxu Fan , Xiangwei Zheng

Recent progress in deep learning is revolutionizing the healthcare domain including providing solutions to medication recommendations, especially recommending medication combination for patients with complex health conditions. Existing…

Artificial Intelligence · Computer Science 2019-03-08 Junyuan Shang , Cao Xiao , Tengfei Ma , Hongyan Li , Jimeng Sun

Drug-drug interactions (DDIs) remain a major source of preventable harm, and many clinically important mechanisms are still unknown. Existing models either rely on pharmacologic knowledge graphs (KGs), which fail on unseen drugs, or on…

Machine Learning · Computer Science 2025-11-11 Franklin Lee , Tengfei Ma

Nonnegative matrix factorization (NMF) is widely used for clustering with strong interpretability. Among general NMF problems, symmetric NMF is a special one that plays an important role in graph clustering where each element measures the…

Machine Learning · Computer Science 2023-11-07 Mengyuan Zhang , Kai Liu

It has been an important approach of using matrix completion to perform image restoration. Most previous works on matrix completion focus on the low-rank property by imposing explicit constraints on the recovered matrix, such as the…

Machine Learning · Computer Science 2022-06-28 Zhemin Li , Zhi-Qin John Xu , Tao Luo , Hongxia Wang

We introduce a probabilistic model with implicit norm regularization for learning nonnegative matrix factorization (NMF) that is commonly used for predicting missing values and finding hidden patterns in the data, in which the matrix…

Machine Learning · Computer Science 2022-08-23 Jun Lu , Christine P. Chai

Nonnegative matrix factorization (NMF) is a powerful tool in data exploratory analysis by discovering the hidden features and part-based patterns from high-dimensional data. NMF and its variants have been successfully applied into diverse…

Computer Vision and Pattern Recognition · Computer Science 2017-07-27 Lihua Zhang , Shihua Zhang

We present a novel game-theoretic formulation of Non-Negative Matrix Factorization (NNMF), a popular data-analysis method with many scientific and engineering applications. The game-theoretic formulation is shown to have favorable scaling…

Computer Science and Game Theory · Computer Science 2021-04-13 Satpreet H. Singh

Drug combination therapy is a well-established strategy for disease treatment with better effectiveness and less safety degradation. However, identifying novel drug combinations through wet-lab experiments is resource intensive due to the…

Machine Learning · Computer Science 2023-01-18 Zhihang Hu , Qinze Yu , Yucheng Guo , Taifeng Wang , Irwin King , Xin Gao , Le Song , Yu Li

Drug-drug interactions (DDIs) are a leading cause of preventable adverse events, often complicating treatment and increasing healthcare costs. At the same time, knowing which drugs do not interact is equally important, as such knowledge…

Machine Learning · Computer Science 2026-01-08 Maryam Abdollahi Shamami , Babak Teimourpour , Farshad Sharifi

It is a common practice in modern medicine to prescribe multiple medications simultaneously to treat diseases. However, these medications could have adverse reactions between them, known as Drug-Drug Interactions (DDI), which have the…

Machine Learning · Computer Science 2024-12-10 Azwad Tamir , Jiann-Shiun Yuan

The multiplicative update (MU) algorithm has been extensively used to estimate the basis and coefficient matrices in nonnegative matrix factorization (NMF) problems under a wide range of divergences and regularizers. However, theoretical…

Optimization and Control · Mathematics 2017-06-08 Renbo Zhao , Vincent Y. F. Tan

Non-negative Matrix Factorisation (NMF) has been extensively used in machine learning and data analytics applications. Most existing variations of NMF only consider how each row/column vector of factorised matrices should be shaped, and…

Machine Learning · Computer Science 2019-07-09 Shuai Jiang , Kan Li , Richard Yida Xu

Drug combination therapy has become a increasingly promising method in the treatment of cancer. However, the number of possible drug combinations is so huge that it is hard to screen synergistic drug combinations through wet-lab…

Machine Learning · Computer Science 2021-07-07 J. Wang , X. Liu , S. Shen , L. Deng , H. Liu*

Nonnegative Matrix Factorization (NMF) has been continuously evolving in several areas like pattern recognition and information retrieval methods. It factorizes a matrix into a product of 2 low-rank non-negative matrices that will define…

Machine Learning · Computer Science 2013-04-04 Jing-Yan Wang , Mustafa AbdulJabbar

Predicting the interaction between a compound and a target is crucial for rapid drug repurposing. Deep learning has been successfully applied in drug-target affinity (DTA) problem. However, previous deep learning-based methods ignore…

Machine Learning · Computer Science 2020-09-29 Tri Minh Nguyen , Thin Nguyen , Thao Minh Le , Truyen Tran