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Structure-based drug design (SBDD) is a critical task in drug discovery, requiring the generation of molecular information across two distinct modalities: discrete molecular graphs and continuous 3D coordinates. However, existing SBDD…

Computational Engineering, Finance, and Science · Computer Science 2025-03-28 Xiuyuan Hu , Guoqing Liu , Can Chen , Yang Zhao , Hao Zhang , Xue Liu

With recent achievements in tasks requiring context awareness, foundation models have been adopted to treat large-scale data from electronic health record (EHR) systems. However, previous clinical recommender systems based on foundation…

Artificial Intelligence · Computer Science 2023-02-02 Seunghyun Lee , Da Young Lee , Sujeong Im , Nan Hee Kim , Sung-Min Park

In Oncology, trials evaluating drug combinations are becoming more common. While combination therapies bring the potential for greater efficacy, they also create unique challenges for ensuring drug safety. In Phase-I dose escalation trials…

Applications · Statistics 2023-02-23 Lukas A. Widmer , Andrew Bean , David Ohlssen , Sebastian Weber

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…

Machine Learning · Computer Science 2023-09-27 Jiacong Mi , Yi Zu , Zhuoyuan Wang , Jieyue He

Multiple Sclerosis (MS) is a chronic and potentially highly disabling disease that can cause permanent damage and deterioration of the central nervous system. In Europe it is the leading cause of non-traumatic disabilities in young adults,…

Medical diagnosis is not a single prediction from a fully specified vignette. It is a sequential workup: clinicians decide what evidence to obtain, revise a differential diagnosis, and stop when the diagnosis is sufficiently supported. Most…

Computer Vision and Pattern Recognition · Computer Science 2026-05-25 Jiazhen Pan , Weixiang Shen , Jun Li , Julian Canisius , Felix Bitzer , Paula Roßmüller , Jiancheng Yang , Virginie Kreutzinger , Daniel Rueckert , Benedikt Wiestler

Major depressive disorder (MDD) is a prevalent mental disorder associated with complex neurobiological changes that cannot be fully captured using a single imaging modality. The use of multimodal magnetic resonance imaging (MRI) provides a…

Computer Vision and Pattern Recognition · Computer Science 2026-04-14 Nojod M. Alotaibi , Areej M. Alhothali

Medication recommendation is crucial in healthcare, offering effective treatments based on patient's electronic health records (EHR). Previous studies show that integrating more medication-related knowledge improves medication…

Artificial Intelligence · Computer Science 2025-04-28 Xiang Li , Haixu Ma , Guanyong Wu , Shi Mu , Chen Li , Shunpan Liang

Motivation: Disease diagnosis oriented dialogue system models the interactive consultation procedure as Markov Decision Process and reinforcement learning algorithms are used to solve the problem. Existing approaches usually employ a flat…

Artificial Intelligence · Computer Science 2023-11-08 Cheng Zhong , Kangenbei Liao , Wei Chen , Qianlong Liu , Baolin Peng , Xuanjing Huang , Jiajie Peng , Zhongyu Wei

While deep-learning based recommender systems utilizing collaborative filtering have been commonly used for recommendation in other domains, their application in the medical domain have been limited. In addition to modeling user-item…

Information Retrieval · Computer Science 2023-09-19 Aashish Cheruvu

Medical dialogue systems (MDSs) aim to assist doctors and patients with a range of professional medical services, i.e., diagnosis, treatment and consultation. The development of MDSs is hindered because of a lack of resources. In…

Computation and Language · Computer Science 2022-03-02 Guojun Yan , Jiahuan Pei , Pengjie Ren , Zhaochun Ren , Xin Xin , Huasheng Liang , Maarten de Rijke , Zhumin Chen

Visualizing medical histories of patients with complex chronic diseases (e.g., discordant chronic comorbidities (DCCs)) is a challenge for patients, their healthcare providers, and their support network. DCCs are health conditions in which…

Human-Computer Interaction · Computer Science 2022-12-06 Sankarshan Dasgupta , Tom Ongwere

Major Depressive Disorder (MDD) is one of the most common causes of disability worldwide. Unfortunately, about one-third of patients do not benefit sufficiently from available treatments and not many new drugs have been developed in this…

Treatment effects vary across different patients and estimation of this variability is important for clinical decisions. The aim is to develop a model to estimate the benefit of alternative treatment options for individual patients. Hence,…

As healthcare increasingly turns to AI for scalable and trustworthy clinical decision support, ensuring reliability in model reasoning remains a critical challenge. Individual large language models (LLMs) are susceptible to hallucinations…

Machine Learning · Computer Science 2025-12-05 Huascar Sanchez , Briland Hitaj , Jules Bergmann , Linda Briesemeister

The use of drug combinations, termed polypharmacy, is common to treat patients with complex diseases and co-existing conditions. However, a major consequence of polypharmacy is a much higher risk of adverse side effects for the patient.…

Machine Learning · Computer Science 2018-08-15 Marinka Zitnik , Monica Agrawal , Jure Leskovec

We propose a digital twin approach to improve healthcare decision support systems with a combination of domain knowledge and data. Domain knowledge helps build decision thresholds that doctors can use to determine a risk or recommend a…

Artificial Intelligence · Computer Science 2019-10-31 Dattaraj Jagdish Rao , Shraddha Mane

Modern medicine requires generalised approaches to the synthesis and integration of multimodal data, often at different biological scales, that can be applied to a variety of evidence structures, such as complex disease analyses and…

Quantitative Methods · Quantitative Biology 2019-11-11 Devin Taylor , Simeon Spasov , Pietro Liò

Offline reinforcement learning has shown promise for solving tasks in safety-critical settings, such as clinical decision support. Its application, however, has been limited by the lack of interpretability and interactivity for clinicians.…

Machine Learning · Computer Science 2024-07-30 Aamer Abdul Rahman , Pranav Agarwal , Rita Noumeir , Philippe Jouvet , Vincent Michalski , Samira Ebrahimi Kahou

Differential diagnosis of mental disorders remains a fundamental challenge in real-world clinical practice, where multiple conditions often exhibit overlapping symptoms. However, most existing public datasets are developed under…

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