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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

Graph embedding learning that aims to automatically learn low-dimensional node representations, has drawn increasing attention in recent years. To date, most recent graph embedding methods are evaluated on social and information networks…

In the past decade, with the development of big data technology, an increasing amount of patient information has been stored as electronic health records (EHRs). Leveraging these data, various doctor recommendation systems have been…

Information Retrieval · Computer Science 2022-07-14 Luning Bi , Yunlong Wang , Fan Zhang , Zhuqing Liu , Yong Cai , Emily Zhao

Graph deep learning (GDL) has demonstrated impressive performance in predicting population-based brain disorders (BDs) through the integration of both imaging and non-imaging data. However, the effectiveness of GDL based methods heavily…

Computer Vision and Pattern Recognition · Computer Science 2025-03-31 Luhui Cai , Weiming Zeng , Hongyu Chen , Hua Zhang , Yueyang Li , Yu Feng , Hongjie Yan , Lingbin Bian , Wai Ting Siok , Nizhuan Wang

MiRNAs, due to their role in gene regulation, have paved a new pathway for pharmacology, focusing on drug development that targets miRNAs. However, traditional wet lab experiments are limited by efficiency and cost constraints, making it…

Machine Learning · Computer Science 2025-12-08 Ziqi Zhang

Polypharmacy, defined as the use of multiple drugs together, is a standard treatment method, especially for severe and chronic diseases. However, using multiple drugs together may cause interactions between drugs. Drug-drug interaction…

Machine Learning · Computer Science 2022-07-13 Farhan Tanvir , Khaled Mohammed Saifuddin , Esra Akbas

Accurate prediction of drug-drug interactions (DDI) is crucial for medication safety and effective drug development. However, existing methods often struggle to capture structural information across different scales, from local functional…

Machine Learning · Computer Science 2026-03-27 Zimo Yan , Jie Zhang , Zheng Xie , Yiping Song , Hao Li

Graph Machine Learning (GML) is receiving growing interest within the pharmaceutical and biotechnology industries for its ability to model biomolecular structures, the functional relationships between them, and integrate multi-omic datasets…

Predicting drug side-effects before they occur is a key task in keeping the number of drug-related hospitalizations low and to improve drug discovery processes. Automatic predictors of side-effects generally are not able to process the…

Machine Learning · Statistics 2022-12-01 Pietro Bongini , Elisa Messori , Niccolò Pancino , Monica Bianchini

Graph neural networks (GNNs), as topology/structure-aware models within deep learning, have emerged as powerful tools for AI-aided drug discovery (AIDD). By directly operating on molecular graphs, GNNs offer an intuitive and expressive…

Biomolecules · Quantitative Biology 2025-06-10 Odin Zhang , Haitao Lin , Xujun Zhang , Xiaorui Wang , Zhenxing Wu , Qing Ye , Weibo Zhao , Jike Wang , Kejun Ying , Yu Kang , Chang-yu Hsieh , Tingjun Hou

Recent breakthroughs in generative modeling have demonstrated remarkable capabilities in molecular generation, yet the integration of comprehensive biomedical knowledge into these models has remained an untapped frontier. In this study, we…

Machine Learning · Computer Science 2025-10-14 Aditya Malusare , Vineet Punyamoorty , Vaneet Aggarwal

The rapid growth of Electronic Health Records (EHRs), as well as the accompanied opportunities in Data-Driven Healthcare (DDH), has been attracting widespread interests and attentions. Recent progress in the design and applications of deep…

Machine Learning · Computer Science 2017-09-07 Zhengping Che , Yu Cheng , Shuangfei Zhai , Zhaonan Sun , Yan Liu

Diagnosis of a clinical condition is a challenging task, which often requires significant medical investigation. Previous work related to diagnostic inferencing problems mostly consider multivariate observational data (e.g. physiological…

Computation and Language · Computer Science 2017-01-05 Aaditya Prakash , Siyuan Zhao , Sadid A. Hasan , Vivek Datla , Kathy Lee , Ashequl Qadir , Joey Liu , Oladimeji Farri

In this work we present a deep learning approach to conduct hypothesis-free, transcriptomics-based matching of drugs for diseases. Our proposed neural network architecture is trained on approved drug-disease indications, taking as input the…

Genomics · Quantitative Biology 2023-03-22 Yannis Papanikolaou , Francesco Tuveri , Misa Ogura , Daniel O'Donovan

Medication recommendations have become an important task in the healthcare domain, especially in measuring the accuracy and safety of medical dialogue systems (MDS). Different from the recommendation task based on electronic health records…

Computation and Language · Computer Science 2025-05-20 Jialun Zhong , Yanzeng Li , Sen Hu , Yang Zhang , Teng Xu , Lei Zou

Drug-target relationships may now be predicted computationally using bioinformatics data, which is a valuable tool for understanding pharmacological effects, enhancing drug development efficiency, and advancing related research. A number of…

Machine Learning · Computer Science 2024-07-16 Yuhuan Zhou , Yulin Wu , Weiwei Yuan , Xuan Wang , Junyi Li

The widespread application of Electronic Health Records (EHR) data in the medical field has led to early successes in disease risk prediction using deep learning methods. These methods typically require extensive data for training due to…

Machine Learning · Computer Science 2024-11-28 Shibo Li , Hengliang Cheng , Weihua Li

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

Preventable adverse events as a result of medical errors present a growing concern in the healthcare system. As drug-drug interactions (DDIs) may lead to preventable adverse events, being able to extract DDIs from drug labels into a…

Computation and Language · Computer Science 2019-11-06 Tung Tran , Ramakanth Kavuluru , Halil Kilicoglu

Over recent years, deep reinforcement learning has shown strong successes in complex single-agent tasks, and more recently this approach has also been applied to multi-agent domains. In this paper, we propose a novel approach, called…

Machine Learning · Computer Science 2020-12-18 Aleksandra Malysheva , Daniel Kudenko , Aleksei Shpilman