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Multi-label classification aims to classify instances with discrete non-exclusive labels. Most approaches on multi-label classification focus on effective adaptation or transformation of existing binary and multi-class learning approaches…

Machine Learning · Computer Science 2019-01-03 Piotr Szymański , Tomasz Kajdanowicz , Nitesh Chawla

The systematic discovery of effective drug combinations is a challenging problem in modern pharmacology, driven by the combinatorial growth of potential pairings and dosage configurations. Network medicine, modeling diseases and drugs as…

Quantum Physics · Physics 2025-12-24 Diogo Ramos , Bruno Coutinho , Duarte Magano

Network embedding methods map a network's nodes to vectors in an embedding space, in such a way that these representations are useful for estimating some notion of similarity or proximity between pairs of nodes in the network. The quality…

Social and Information Networks · Computer Science 2022-02-02 Alexandru Mara , Jefrey Lijffijt , Tijl De Bie

Over the past years, embedding learning on networks has shown tremendous results in link prediction tasks for complex systems, with a wide range of real-life applications. Learning a representation for each node in a knowledge graph allows…

Machine Learning · Computer Science 2026-02-03 Orell Trautmann , Olaf Wolkenhauer , Clémence Réda

For large libraries of small molecules, exhaustive combinatorial chemical screens become infeasible to perform when considering a range of disease models, assay conditions, and dose ranges. Deep learning models have achieved state of the…

The prediction modeling of drug-target interactions is crucial to drug discovery and design, which has seen rapid advancements owing to deep learning technologies. Recently developed methods, such as those based on graph neural networks…

Quantitative Methods · Quantitative Biology 2025-11-19 Xinnan Zhang , Jialin Wu , Junyi Xie , Tianlong Chen , Kaixiong Zhou

Drug synergy arises when the combined impact of two drugs exceeds the sum of their individual effects. While single-drug effects on cell lines are well-documented, the scarcity of data on drug synergy, considering the vast array of…

Quantitative Methods · Quantitative Biology 2024-04-29 Kyriakos Schwarz , Alicia Pliego-Mendieta , Amina Mollaysa , Lara Planas-Paz , Chantal Pauli , Ahmed Allam , Michael Krauthammer

Adverse drug reaction (ADR) prediction plays a crucial role in both health care and drug discovery for reducing patient mortality and enhancing drug safety. Recently, many studies have been devoted to effectively predict the drug-ADRs…

Information Retrieval · Computer Science 2023-08-08 Haoxuan Li , Taojun Hu , Zetong Xiong , Chunyuan Zheng , Fuli Feng , Xiangnan He , Xiao-Hua Zhou

Computer-Aided Drug Discovery research has proven to be a promising direction in drug discovery. In recent years, Deep Learning approaches have been applied to problems in the domain such as Drug-Target Interaction Prediction and have shown…

Machine Learning · Computer Science 2020-04-28 Brighter Agyemang , Wei-Ping Wu , Michael Y. Kpiebaareh , Ebenezer Nanor

Networks are ubiquitous structure that describes complex relationships between different entities in the real world. As a critical component of prediction task over nodes in networks, learning the feature representation of nodes has become…

Machine Learning · Computer Science 2018-09-10 Hansheng Xue , Jiajie Peng , Xuequn Shang

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

Growing amounts of online user data motivate the need for automated processing techniques. In case of user ratings, one interesting option is to use neural networks for learning to predict ratings given an item and a user. While training…

Machine Learning · Computer Science 2019-01-09 Philipp Blandfort , Tushar Karayil , Federico Raue , Jörn Hees , Andreas Dengel

In the treatment of complex diseases, treatment regimens using a single drug often yield limited efficacy and can lead to drug resistance. In contrast, combination drug therapies can significantly improve therapeutic outcomes through…

Machine Learning · Computer Science 2026-04-24 Jiyan Song , Wenyang Wang , Chengcheng Yan , Zhiquan Han , Feifei Zhao

Discovery gene-disease links is important in biology and medicine areas, enabling disease identification and drug repurposing. Machine learning approaches accelerate this process by leveraging biological knowledge represented in ontologies…

Machine Learning · Computer Science 2025-04-14 Catarina Canastra , Cátia Pesquita

Network representation learning (NRL) plays a vital role in a variety of tasks such as node classification and link prediction. It aims to learn low-dimensional vector representations for nodes based on network structures or node…

Social and Information Networks · Computer Science 2020-08-17 Ke Hou , Jiaying Liu , Yin Peng , Bo Xu , Ivan Lee , Feng Xia

Medicinal synergy prediction is a powerful tool in drug discovery and development that harnesses the principles of combination therapy to enhance therapeutic outcomes by improving efficacy, reducing toxicity, and preventing drug resistance.…

Computational Engineering, Finance, and Science · Computer Science 2024-11-26 Jiawei Wu , Jun Wen , Mingyuan Yan , Anqi Dong , Shuai Gao , Ren Wang , Can Chen

In clinical treatment, identifying potential adverse reactions of drugs can help assist doctors in making medication decisions. In response to the problems in previous studies that features are high-dimensional and sparse, independent…

Quantitative Methods · Quantitative Biology 2024-07-30 Yufeng Li , Wenchao Zhao , Bo Dang , Xu Yan , Weimin Wang , Min Gao , Mingxuan Xiao

Background: Identifying new indications for approved drugs is a complex and time-consuming process that requires extensive knowledge of pharmacology, clinical data, and advanced computational methods. Recently, deep learning (DL) methods…

Machine Learning · Computer Science 2025-11-13 Shuting Jin , Yi Jiang , Yimin Liu , Tengfei Ma , Dongsheng Cao , Leyi Wei , Xiangrong Liu , Xiangxiang Zeng

Accurately predicting drug-drug interactions (DDI) for emerging drugs, which offer possibilities for treating and alleviating diseases, with computational methods can improve patient care and contribute to efficient drug development.…

Quantitative Methods · Quantitative Biology 2023-11-17 Yongqi Zhang , Quanming Yao , Ling Yue , Xian Wu , Ziheng Zhang , Zhenxi Lin , Yefeng Zheng

Personalized drug response has received public awareness in recent years. How to combine gene test result and drug sensitivity records is regarded as essential in the real-world implementation. Research articles are good sources to train…

Social and Information Networks · Computer Science 2019-06-20 Shiyin Wang