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Complex or co-existing diseases are commonly treated using drug combinations, which can lead to higher risk of adverse side effects. The detection of polypharmacy side effects is usually done in Phase IV clinical trials, but there are still…

Machine Learning · Statistics 2019-05-03 Andreea Deac , Yu-Hsiang Huang , Petar Veličković , Pietro Liò , Jian Tang

Interaction between pharmacological agents can trigger unexpected adverse events. Capturing richer and more comprehensive information about drug-drug interactions (DDI) is one of the key tasks in public health and drug development.…

Machine Learning · Computer Science 2020-10-19 Yuanfei Dai , Chenhao Guo , Wenzhong Guo , Carsten Eickhoff

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

Most existing methods for predicting drug-drug interactions (DDI) predominantly concentrate on capturing the explicit relationships among drugs, overlooking the valuable implicit correlations present between drug pairs (DPs), which leads to…

Machine Learning · Computer Science 2024-02-29 Mengying Jiang , Guizhong Liu , Yuanchao Su , Weiqiang Jin , Biao Zhao

Recently, Graph Neural Networks (GNNs) have proven their effectiveness for recommender systems. Existing studies have applied GNNs to capture collaborative relations in the data. However, in real-world scenarios, the relations in a…

Information Retrieval · Computer Science 2021-11-30 Xiaohan Li , Zhiwei Liu , Stephen Guo , Zheng Liu , Hao Peng , Philip S. Yu , Kannan Achan

Drug recommendation (DR) systems aim to support healthcare professionals in selecting appropriate medications based on patients' medical conditions. State-of-the-art approaches utilize deep learning techniques for improving DR, but fall…

Information Retrieval · Computer Science 2025-11-03 Yu Lin , Zhen Jia , Philipp Christmann , Xu Zhang , Shengdong Du , Tianrui Li

Developing and discovering new drugs is a complex and resource-intensive endeavor that often involves substantial costs, time investment, and safety concerns. A key aspect of drug discovery involves identifying novel drug-target (DT)…

Machine Learning · Computer Science 2024-02-13 Rakesh Bal , Yijia Xiao , Wei Wang

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*

Recommendation is crucial in both academia and industry, and various techniques are proposed such as content-based collaborative filtering, matrix factorization, logistic regression, factorization machines, neural networks and multi-armed…

Information Retrieval · Computer Science 2019-10-30 Feng Liu , Ruiming Tang , Xutao Li , Weinan Zhang , Yunming Ye , Haokun Chen , Huifeng Guo , Yuzhou Zhang

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

The paper utilizes the graph embeddings generated for entities of a large biomedical database to perform link prediction to capture various new relationships among different entities. A novel node similarity measure is proposed that…

Information Retrieval · Computer Science 2021-11-01 Prakhar Gurawa , Matthias Nickles

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

We propose an end-to-end model to predict drug-drug interactions (DDIs) by employing graph-augmented convolutional networks. And this is implemented by combining graph CNN with an attentive pooling network to extract structural relations…

Machine Learning · Computer Science 2025-07-01 Yi Zhong , Xueyu Chen , Yu Zhao , Xiaoming Chen , Tingfang Gao , Zuquan Weng

Polypharmacy, defined as the use of multiple drugs together, is a standard treatment method, especially for severe and chronic diseases. However, using multiple drugs together may cause interactions between drugs. Drug-drug interaction…

Machine Learning · Computer Science 2022-07-13 Farhan Tanvir , Khaled Mohammed Saifuddin , Esra Akbas

Graph embedding learning that aims to automatically learn low-dimensional node representations, has drawn increasing attention in recent years. To date, most recent graph embedding methods are evaluated on social and information networks…

Adverse Drug Reaction (ADR) is a significant public health concern world-wide. Numerous graph-based methods have been applied to biomedical graphs for predicting ADRs in pre-marketing phases. ADR detection in post-market surveillance is no…

Machine Learning · Computer Science 2020-04-02 Heeyoung Kwak , Minwoo Lee , Seunghyun Yoon , Jooyoung Chang , Sangmin Park , Kyomin Jung

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

Drug-drug interaction (DDI) is a vital information when physicians and pharmacists intend to co-administer two or more drugs. Thus, several DDI databases are constructed to avoid mistakenly combined use. In recent years, automatically…

Computation and Language · Computer Science 2017-05-19 Zibo Yi , Shasha Li , Jie Yu , Qingbo Wu

Medication recommendations have become an important task in the healthcare domain, especially in measuring the accuracy and safety of medical dialogue systems (MDS). Different from the recommendation task based on electronic health records…

Computation and Language · Computer Science 2025-05-20 Jialun Zhong , Yanzeng Li , Sen Hu , Yang Zhang , Teng Xu , Lei Zou

Accurate drug response prediction (DRP) is a crucial yet challenging task in precision medicine. This paper presents a novel Attention-Guided Multi-omics Integration (AGMI) approach for DRP, which first constructs a Multi-edge Graph (MeG)…

Genomics · Quantitative Biology 2022-01-20 Ruiwei Feng , Yufeng Xie , Minshan Lai , Danny Z. Chen , Ji Cao , Jian Wu