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Drug-drug interaction (DDI) prediction is critical for treatment safety. While large language models (LLMs) show promise in pharmaceutical tasks, their effectiveness in DDI prediction remains challenging. Inspired by the well-established…

Artificial Intelligence · Computer Science 2025-05-30 Guangyi Liu , Yongqi Zhang , Xunyuan Liu , Quanming Yao

Interference between pharmacological substances can cause serious medical injuries. Correctly predicting so-called drug-drug interactions (DDI) does not only reduce these cases but can also result in a reduction of drug development cost.…

Machine Learning · Computer Science 2019-08-06 Md. Rezaul Karim , Michael Cochez , Joao Bosco Jares , Mamtaz Uddin , Oya Beyan , Stefan Decker

The increasing volume of drug combinations in modern therapeutic regimens needs reliable methods for predicting drug-drug interactions (DDIs). While Large Language Models (LLMs) have revolutionized various domains, their potential in…

Machine Learning · Computer Science 2025-02-12 Gabriele De Vito , Filomena Ferrucci , Athanasios Angelakis

Drug-target interaction (DTI) prediction plays a crucial role in drug discovery, and deep learning approaches have achieved state-of-the-art performance in this field. We introduce an ensemble of deep learning models (EnsembleDLM) for DTI…

Biomolecules · Quantitative Biology 2022-01-19 Po-Yu Kao , Shu-Min Kao , Nan-Lan Huang , Yen-Chu Lin

Drug-target interaction (DTI) prediction is of great significance for drug discovery and drug repurposing. With the accumulation of a large volume of valuable data, data-driven methods have been increasingly harnessed to predict DTIs,…

Machine Learning · Computer Science 2025-11-11 Yuhao Zhang , Qinghong Guo , Qixian Chen , Liuwei Zhang , Hongyan Cui , Xiyi Chen

Drug-drug interactions (DDIs) arise when multiple drugs are administered concurrently. Accurately predicting the specific mechanisms underlying DDIs (named DDI events or DDIEs) is critical for the safe clinical use of drugs. DDIEs are…

Biomolecules · Quantitative Biology 2025-07-28 Ziyan Wang , Zhankun Xiong , Feng Huang , Wen Zhang

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…

Artificial Intelligence · Computer Science 2018-03-13 Meng Wang

Adverse drug-drug interactions~(DDIs) can compromise the effectiveness of concurrent drug administration, posing a significant challenge in healthcare. As the development of new drugs continues, the potential for unknown adverse effects…

Computation and Language · Computer Science 2024-03-14 Fangqi Zhu , Yongqi Zhang , Lei Chen , Bing Qin , Ruifeng Xu

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

Advancements in large language models (LLMs) allow them to address diverse questions using human-like interfaces. Still, limitations in their training prevent them from answering accurately in scenarios that could benefit from multiple…

Artificial Intelligence · Computer Science 2025-04-09 Yoshitaka Inoue , Tianci Song , Xinling Wang , Augustin Luna , Tianfan Fu

Drug-drug interaction (DDI) prediction is central to drug discovery and clinical development, particularly in the context of increasingly prevalent polypharmacy. Although existing computational methods achieve strong performance on standard…

Machine Learning · Computer Science 2026-01-23 Dong Xu , Jiantao Wu , Qihua Pan , Sisi Yuan , Zexuan Zhu , Junkai Ji

Background: Drug-drug interactions (DDIs) refer to processes triggered by the administration of two or more drugs leading to side effects beyond those observed when drugs are administered by themselves. Due to the massive number of possible…

Quantitative Methods · Quantitative Biology 2020-12-25 Kyriakos Schwarz , Ahmed Allam , Nicolas Andres Perez Gonzalez , Michael Krauthammer

Drug combinations can cause adverse drug-drug interactions(DDIs). Identifying specific effects is crucial for developing safer therapies. Previous works on DDI event prediction have typically been limited to using labels of specific events…

Biomolecules · Quantitative Biology 2024-11-05 Yingying Wang , Yun Xiong , Xixi Wu , Xiangguo Sun , Jiawei Zhang

Pretrained Language Models (PLMs) store extensive knowledge within their weights, enabling them to recall vast amount of information. However, relying on this parametric knowledge brings some limitations such as outdated information or gaps…

Computation and Language · Computer Science 2024-06-18 Alessio Galatolo , Meriem Beloucif , Katie Winkle

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

Predicting unknown drug-drug interactions (DDIs) is crucial for improving medication safety. Previous efforts in DDI prediction have typically focused on binary classification or predicting DDI categories, with the absence of explanatory…

Computation and Language · Computer Science 2024-09-10 Zhaoyue Sun , Jiazheng Li , Gabriele Pergola , Yulan He

Large language models (LLMs) have shown remarkable promise but remain challenging to continually improve through traditional finetuning, particularly when integrating capabilities from other specialized LLMs. Popular methods like ensemble…

Computation and Language · Computer Science 2025-06-02 Zhenglun Kong , Zheng Zhan , Shiyue Hou , Yifan Gong , Xin Meng , Pengwei Sui , Peiyan Dong , Xuan Shen , Zifeng Wang , Pu Zhao , Hao Tang , Stratis Ioannidis , Yanzhi Wang

Drug-drug interaction (DDI) prediction is a critical task in computational biomedicine, as adverse interactions between co-administered drugs can cause severe side effects and clinical risks. A key challenge is unseen-drug generalization,…

Machine Learning · Computer Science 2026-05-15 Yerin Park , Sangseon Lee

Human cognition is constrained by processing limitations, leading to cognitive overload and inefficiencies in knowledge synthesis and decision-making. Large Language Models (LLMs) present an opportunity for cognitive augmentation, but their…

Human-Computer Interaction · Computer Science 2025-04-21 Xiangrong , Zhu , Yuan Xu , Tianjian Liu , Jingwei Sun , Yu Zhang , Xin Tong

Drug target interaction (DTI) prediction is a cornerstone of computational drug discovery, enabling rational design, repurposing, and mechanistic insights. While deep learning has advanced DTI modeling, existing approaches primarily rely on…

Machine Learning · Computer Science 2025-11-05 Feng Jiang , Amina Mollaysa , Hehuan Ma , Tommaso Mansi , Junzhou Huang , Mangal Prakash , Rui Liao
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