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Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate…

Machine Learning · Computer Science 2025-03-24 Mukun Chen , Jia Wu , Shirui Pan , Fu Lin , Bo Du , Xiuwen Gong , Wenbin Hu

The clinical notes are usually typed into the system by physicians. They are typically required to be marked by standard medical codes, and each code represents a diagnosis or medical treatment procedure. Annotating these notes is time…

Machine Learning · Computer Science 2023-05-10 Guodong Liu

Accurate lesion segmentation is crucial for clinical diagnosis and treatment planning. However, lesions often resemble surrounding tissues and exhibit ill-defined boundaries, leading to unstable predictions in boundary/transition regions.…

Computer Vision and Pattern Recognition · Computer Science 2026-05-01 Shuokun Cheng , Jinghao Shi , Kun Sun

Electronic Health Records (EHRs) and routine documentation practices play a vital role in patients' daily care, providing a holistic record of health, diagnoses, and treatment. However, complex and verbose EHR narratives overload healthcare…

Computation and Language · Computer Science 2025-02-26 Yanjun Gao , Ruizhe Li , Emma Croxford , John Caskey , Brian W Patterson , Matthew Churpek , Timothy Miller , Dmitriy Dligach , Majid Afshar

Background: Discovering potential drug-drug interactions (DDIs) is a long-standing challenge in clinical treatments and drug developments. Recently, deep learning techniques have been developed for DDI prediction. However, they generally…

Machine Learning · Computer Science 2024-03-20 Yaqing Wang , Zaifei Yang , Quanming Yao

Drug combination refers to the use of two or more drugs to treat a specific disease at the same time. It is currently the mainstream way to treat complex diseases. Compared with single drugs, drug combinations have better efficacy and can…

Quantitative Methods · Quantitative Biology 2024-10-15 Xinxing Yang , Jiachen Li , Xiao Kang , Guojin Pei , Keyu Liu , Genke Yang , Jian Chu

The utilisation of deep learning segmentation algorithms that learn complex organs and tissue patterns and extract essential regions of interest from the noisy background to improve the visual ability for medical image diagnosis has…

Computer Vision and Pattern Recognition · Computer Science 2023-11-03 Yanming Guo

Medication recommendation is a vital task for improving patient care and reducing adverse events. However, existing methods often fail to capture the complex and dynamic relationships among patient medical records, drug efficacy and safety,…

Artificial Intelligence · Computer Science 2023-12-15 Minh-Van Nguyen , Duy-Thinh Nguyen , Quoc-Huy Trinh , Bac-Hoai Le

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

Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular…

Machine Learning · Computer Science 2021-03-25 Yin Fang , Haihong Yang , Xiang Zhuang , Xin Shao , Xiaohui Fan , Huajun Chen

Drug resistance is still a major challenge in cancer therapy. Drug combination is expected to overcome drug resistance. However, the number of possible drug combinations is enormous, and thus it is infeasible to experimentally screen all…

Genomics · Quantitative Biology 2018-11-20 Tianyu Zhang , Liwei Zhang , Philip R. O. Payne , Fuhai Li

Benefiting from the powerful expressive capability of graphs, graph-based approaches have achieved impressive performance in various biomedical applications. Most existing methods tend to define the adjacency matrix among samples manually…

Machine Learning · Computer Science 2021-07-02 Shuai Zheng , Zhenfeng Zhu , Zhizhe Liu , Zhenyu Guo , Yang Liu , Yao Zhao

Electronic Health Records (EHR) are high-dimensional data with implicit connections among thousands of medical concepts. These connections, for instance, the co-occurrence of diseases and lab-disease correlations can be informative when…

Machine Learning · Computer Science 2021-03-29 Weicheng Zhu , Narges Razavian

Drug combinations are frequently used for the treatment of cancer patients in order to increase efficacy, decrease adverse side effects, or overcome drug resistance. Given the enormous number of drug combinations, it is cost- and…

Molecular Networks · Quantitative Biology 2021-02-18 Peiran Jiang , Shujun Huang , Zhenyuan Fu , Zexuan Sun , Ted M. Lakowski , Pingzhao Hu

Integrating multi-omics data, such as DNA methylation, mRNA expression, and microRNA (miRNA) expression, offers a comprehensive view of the biological mechanisms underlying disease. However, the high dimensionality of multi-omics data, the…

Machine Learning · Computer Science 2026-02-12 Tiantian Yang , Zhiqian Chen

Adverse drug reactions (ADRs) are a major barrier to safe and effective pharmacotherapy and increasingly reflect higher order interactions between drugs, genetic background, and clinical phenotypes. Existing graph based approaches usually…

Quantitative Methods · Quantitative Biology 2025-12-02 Ze Cai , Haotian Tang , Shuai Gao , Binbin Zhou , Junhan Zhao , Jun Wen

High annotation costs are a substantial bottleneck in applying modern deep learning architectures to clinically relevant medical use cases, substantiating the need for novel algorithms to learn from unlabeled data. In this work, we propose…

Computer Vision and Pattern Recognition · Computer Science 2021-11-29 Aiham Taleb , Matthias Kirchler , Remo Monti , Christoph Lippert

Tremendous recent literature show that associations between different brain regions, i.e., brain connectivity, provide early symptoms of neurological disorders. Despite significant efforts made for graph neural network (GNN) techniques,…

Computer Vision and Pattern Recognition · Computer Science 2024-09-27 Xin Ma , Guorong Wu , Seong Jae Hwang , Won Hwa Kim

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…

Machine Learning · Computer Science 2024-05-29 Yafeng Yan , Shuyao He , Zhou Yu , Jiajie Yuan , Ziang Liu , Yan Chen

How can we accurately classify graphs? Graph classification is a pivotal task in data mining with applications in social network analysis, web analysis, drug discovery, molecular property prediction, etc. Graph neural networks have achieved…

Machine Learning · Computer Science 2025-03-28 Minjun Kim , Jaehyeon Choi , SeungJoo Lee , Jinhong Jung , U Kang