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Understanding the interaction between different drugs (drug-drug interaction or DDI) is critical for ensuring patient safety and optimizing therapeutic outcomes. Existing DDI datasets primarily focus on textual information, overlooking…

Machine Learning · Computer Science 2025-06-03 Tung-Lam Ngo , Ba-Hoang Tran , Duy-Cat Can , Trung-Hieu Do , Oliver Y. Chén , Hoang-Quynh Le

Mining relationships between treatment(s) and medical problem(s) is vital in the biomedical domain. This helps in various applications, such as decision support system, safety surveillance, and new treatment discovery. We propose a deep…

Machine Learning · Computer Science 2018-07-02 Veera Raghavendra Chikka , Kamalakar Karlapalem

In order to create a corpus exploration method providing topics that are easier to interpret than standard LDA topic models, here we propose combining two techniques called Entity linking and Labeled LDA. Our method identifies in an…

Computation and Language · Computer Science 2016-04-27 Federico Nanni , Pablo Ruiz Fabo

Due to their excellent drug-like and pharmacokinetic properties, small molecule drugs are widely used to treat various diseases, making them a critical component of drug discovery. In recent years, with the rapid development of deep…

Machine Learning · Computer Science 2025-05-15 Kun Li , Yida Xiong , Hongzhi Zhang , Xiantao Cai , Jia Wu , Bo Du , Wenbin Hu

The continuous growth of scientific literature brings innovations and, at the same time, raises new challenges. One of them is related to the fact that its analysis has become difficult due to the high volume of published papers for which…

Computation and Language · Computer Science 2020-11-06 Danilo Dessì , Francesco Osborne , Diego Reforgiato Recupero , Davide Buscaldi , Enrico Motta

Medication recommendation is a crucial task for intelligent healthcare systems. Previous studies mainly recommend medications with electronic health records (EHRs). However, some details of interactions between doctors and patients may be…

Computation and Language · Computer Science 2022-09-16 Zhenfeng He , Yuqiang Han , Zhenqiu Ouyang , Wei Gao , Hongxu Chen , Guandong Xu , Jian Wu

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

Drug repurposing has attracted increasing attention from both the pharmaceutical industry and the research community. Many existing computational drug repurposing methods rely on preclinical data (e.g., chemical structures, drug targets),…

Quantitative Methods · Quantitative Biology 2020-07-28 Qianlong Wen , Ruoqi Liu , Ping Zhang

Knowledge Graphs (KGs) play a crucial role in enhancing e-commerce system performance by providing structured information about entities and their relationships, such as complementary or substitutable relations between products or product…

Information Retrieval · Computer Science 2023-05-18 Jiao Chen , Luyi Ma , Xiaohan Li , Nikhil Thakurdesai , Jianpeng Xu , Jason H. D. Cho , Kaushiki Nag , Evren Korpeoglu , Sushant Kumar , Kannan Achan

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

Illuminating the interconnections between drugs and genes is an important topic in drug development and precision medicine. Currently, computational predictions of drug-gene interactions mainly focus on the binding interactions without…

Machine Learning · Computer Science 2022-05-13 Jiahua Rao , Shuangjia Zheng , Sijie Mai , Yuedong Yang

Drug similarity has been studied to support downstream clinical tasks such as inferring novel properties of drugs (e.g. side effects, indications, interactions) from known properties. The growing availability of new types of drug features…

Machine Learning · Computer Science 2018-05-01 Tengfei Ma , Cao Xiao , Jiayu Zhou , Fei Wang

Several generative models with elaborate training and sampling procedures have been proposed to accelerate structure-based drug design (SBDD); however, their empirical performance turns out to be suboptimal. We seek to better understand…

Machine Learning · Computer Science 2025-03-04 Rafał Karczewski , Samuel Kaski , Markus Heinonen , Vikas Garg

We consider a novel data driven approach for designing learning algorithms that can effectively learn with only a small number of labeled examples. This is crucial for modern machine learning applications where labels are scarce or…

Machine Learning · Computer Science 2021-10-01 Maria-Florina Balcan , Dravyansh Sharma

Within clinical, biomedical, and translational science, an increasing number of projects are adopting graphs for knowledge representation. Graph-based data models elucidate the interconnectedness between core biomedical concepts, enable…

Graphs are fundamental data structures which concisely capture the relational structure in many important real-world domains, such as knowledge graphs, physical and social interactions, language, and chemistry. Here we introduce a powerful…

Machine Learning · Computer Science 2018-03-12 Yujia Li , Oriol Vinyals , Chris Dyer , Razvan Pascanu , Peter Battaglia

Learning from longitudinal electronic health records is limited if it does not capture the temporal trajectories of the patient's state in a clinical setting. Graph models allow us to capture the hidden dependencies of the multivariate…

Machine Learning · Computer Science 2025-03-31 Munib Mesinovic , Soheila Molaei , Peter Watkinson , Tingting Zhu

Recommending safe and effective medication combinations from electronic health records (EHRs) is a core clinical AI problem, yet it remains difficult because patient trajectories are long, noisy, and clinically heterogeneous. Existing…

Machine Learning · Computer Science 2026-05-21 Krati Saxena , Tomohiro Shibata

Clinical notes are an efficient way to record patient information but are notoriously hard to decipher for non-experts. Automatically simplifying medical text can empower patients with valuable information about their health, while saving…

Link Prediction(LP) is an essential task over Knowledge Graphs(KGs), traditionally focussed on using and predicting the relations between entities. Textual entity descriptions have already been shown to be valuable, but models that…

Machine Learning · Computer Science 2024-07-26 Moritz Blum , Basil Ell , Hannes Ill , Philipp Cimiano