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Gaining more comprehensive knowledge about drug-drug interactions (DDIs) is one of the most important tasks in drug development and medical practice. Recently graph neural networks have achieved great success in this task by modeling drugs…

机器学习 · 计算机科学 2019-10-09 Tengfei Ma , Junyuan Shang , Cao Xiao , Jimeng Sun

Accurately predicting drug-target interactions (DTIs) is pivotal for advancing drug discovery and target validation techniques. While machine learning approaches including those that are based on Graph Neural Networks (GNN) have achieved…

机器学习 · 计算机科学 2025-09-30 Yuehua Song , Yong Gao

The integration of Artificial Intelligence (AI) into the field of drug discovery has been a growing area of interdisciplinary scientific research. However, conventional AI models are heavily limited in handling complex biomedical structures…

机器学习 · 计算机科学 2024-07-25 Zhiqiang Zhong , Anastasia Barkova , Davide Mottin

Drug-drug interactions (DDIs) represent a critical challenge in pharmacology, often leading to adverse drug reactions with significant implications for patient safety and healthcare outcomes. While graph-based methods have achieved strong…

机器学习 · 计算机科学 2025-07-15 Mengjie Chen , Ming Zhang , Cunquan Qu

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…

信息检索 · 计算机科学 2025-11-03 Yu Lin , Zhen Jia , Philipp Christmann , Xu Zhang , Shengdong Du , Tianrui Li

Aiming at the limitations of traditional medical decision system in processing large-scale heterogeneous medical data and realizing highly personalized recommendation, this paper introduces a personalized medical decision algorithm…

机器学习 · 计算机科学 2024-05-29 Yafeng Yan , Shuyao He , Zhou Yu , Jiajie Yuan , Ziang Liu , Yan Chen

Most of the existing medicine recommendation systems that are mainly based on electronic medical records (EMRs) are significantly assisting doctors to make better clinical decisions benefiting both patients and caregivers. Even though the…

信息检索 · 计算机科学 2020-12-01 Fang Gong , Meng Wang , Haofen Wang , Sen Wang , Mengyue Liu

Extensive adoption of electronic health records (EHRs) offers opportunities for their use in various downstream clinical analyses. To accomplish this purpose, enriching an EHR cohort with external knowledge (e.g., standardized medical…

机器学习 · 计算机科学 2024-06-13 Ahmad Wisnu Mulyadi , Heung-Il Suk

Medication recommendation is an essential task of AI for healthcare. Existing works focused on recommending drug combinations for patients with complex health conditions solely based on their electronic health records. Thus, they have the…

机器学习 · 计算机科学 2022-07-20 Chaoqi Yang , Cao Xiao , Fenglong Ma , Lucas Glass , Jimeng Sun

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…

信息检索 · 计算机科学 2021-11-01 Prakhar Gurawa , Matthias Nickles

Clinical decision-making agents can benefit from reusing prior decision experience. However, many memory-augmented methods store experiences as independent records without explicit relational structure, which may introduce noisy retrieval,…

人工智能 · 计算机科学 2026-03-24 Xiao Han , Yuzheng Fan , Sendong Zhao , Haochun Wang , Bing Qin

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…

机器学习 · 计算机科学 2025-11-13 Shuting Jin , Yi Jiang , Yimin Liu , Tengfei Ma , Dongsheng Cao , Leyi Wei , Xiangrong Liu , Xiangxiang Zeng

Minimizing adverse reactions caused by drug-drug interactions has always been a momentous research topic in clinical pharmacology. Detecting all possible interactions through clinical studies before a drug is released to the market is a…

人工智能 · 计算机科学 2018-03-13 Meng Wang

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…

机器学习 · 计算机科学 2025-01-16 Guanlin Liu , Xiaomei Yu , Zihao Liu , Xue Li , Xingxu Fan , Xiangwei Zheng

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…

定量方法 · 定量生物学 2024-07-30 Yufeng Li , Wenchao Zhao , Bo Dang , Xu Yan , Weimin Wang , Min Gao , Mingxuan Xiao

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…

机器学习 · 计算机科学 2025-07-01 Yi Zhong , Xueyu Chen , Yu Zhao , Xiaoming Chen , Tingfang Gao , Zuquan Weng

Drug membrane interaction is a very significant bioprocess to consider in drug discovery. Here, we propose a novel deep learning framework coined DMInet to study drug-membrane interactions that leverages large-scale Martini coarse-grained…

生物物理 · 物理学 2022-04-07 Guang Chen

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…

计算与语言 · 计算机科学 2022-09-16 Zhenfeng He , Yuqiang Han , Zhenqiu Ouyang , Wei Gao , Hongxu Chen , Guandong Xu , Jian Wu

Medication recommendation using Electronic Health Records (EHR) is challenging due to complex medical data. Current approaches extract longitudinal information from patient EHR to personalize recommendations. However, existing models often…

机器学习 · 计算机科学 2023-09-27 Jiacong Mi , Yi Zu , Zhuoyuan Wang , Jieyue He

We introduce Bi-GNN for modeling biological link prediction tasks such as drug-drug interaction (DDI) and protein-protein interaction (PPI). Taking drug-drug interaction as an example, existing methods using machine learning either only…

计算工程、金融与科学 · 计算机科学 2020-06-26 Yunsheng Bai , Ken Gu , Yizhou Sun , Wei Wang