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The discovery of novel drug target (DT) interactions is an important step in the drug development process. The majority of computer techniques for predicting DT interactions have focused on binary classification, with the goal of…

Machine Learning · Computer Science 2023-03-22 Partho Ghosh , Md. Aynal Haque

As the market for illicit drugs remains extremely profitable, major online platforms have become direct-to-consumer intermediaries for illicit drug trafficking participants. These online activities raise significant social concerns that…

Machine Learning · Computer Science 2025-03-05 Tianyi Ma , Yiyue Qian , Zehong Wang , Zheyuan Zhang , Chuxu Zhang , Yanfang Ye

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

Developing and discovering new drugs is a complex and resource-intensive endeavor that often involves substantial costs, time investment, and safety concerns. A key aspect of drug discovery involves identifying novel drug-target (DT)…

Machine Learning · Computer Science 2024-02-13 Rakesh Bal , Yijia Xiao , Wei Wang

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

Recently, heterogeneous Graph Neural Networks (GNNs) have become a de facto model for analyzing HGs, while most of them rely on a relative large number of labeled data. In this work, we investigate Contrastive Learning (CL), a key component…

Machine Learning · Computer Science 2021-09-01 Yanqiao Zhu , Yichen Xu , Hejie Cui , Carl Yang , Qiang Liu , Shu Wu

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

The emerging research shows that lncRNAs are associated with a series of complex human diseases. However, most of the existing methods have limitations in identifying nonlinear lncRNA-disease associations (LDAs), and it remains a huge…

Machine Learning · Computer Science 2024-05-07 Jin-Xing Liu , Wen-Yu Xi , Ling-Yun Dai , Chun-Hou Zheng , Ying-Lian Gao

Brain connectivity alternations associated with brain disorders have been widely reported in resting-state functional imaging (rs-fMRI) and diffusion tensor imaging (DTI). While many dual-modal fusion methods based on graph neural networks…

Computer Vision and Pattern Recognition · Computer Science 2024-11-14 Feiyu Yin , Yu Lei , Siyuan Dai , Wenwen Zeng , Guoqing Wu , Liang Zhan , Jinhua Yu

Drug-target interaction (DTI) prediction is crucial for identifying new therapeutics and detecting mechanisms of action. While structure-based methods accurately model physical interactions between a drug and its protein target, cell-based…

Machine Learning · Computer Science 2024-10-24 John Arevalo , Ellen Su , Anne E Carpenter , Shantanu Singh

Contrastive learning has emerged as a powerful tool for graph representation learning. However, most contrastive learning methods learn features of graphs with fixed coarse-grained scale, which might underestimate either local or global…

Machine Learning · Computer Science 2022-10-24 Jun Wang , Weixun Li , Changyu Hou , Xin Tang , Yixuan Qiao , Rui Fang , Pengyong Li , Peng Gao , Guotong Xie

Graph neural network (GNN) is a powerful learning approach for graph-based recommender systems. Recently, GNNs integrated with contrastive learning have shown superior performance in recommendation with their data augmentation schemes,…

Information Retrieval · Computer Science 2023-06-16 Xuheng Cai , Chao Huang , Lianghao Xia , Xubin Ren

The potential impact of a paper is often quantified by how many citations it will receive. However, most commonly used models may underestimate the influence of newly published papers over time, and fail to encapsulate this dynamics of…

Digital Libraries · Computer Science 2023-10-17 Guoxiu He , Zhikai Xue , Zhuoren Jiang , Yangyang Kang , Star Zhao , Wei Lu

Social media bot detection is increasingly crucial with the rise of social media platforms. Existing methods predominantly construct social networks as graph and utilize graph neural networks (GNNs) for bot detection. However, most of these…

Social and Information Networks · Computer Science 2024-06-04 Sirry Chen , Shuo Feng , Songsong Liang , Chen-Chen Zong , Jing Li , Piji Li

Graph augmentations are essential for graph contrastive learning. Most existing works use pre-defined random augmentations, which are usually unable to adapt to different input graphs and fail to consider the impact of different nodes and…

Machine Learning · Computer Science 2023-03-28 Yifu Chen , Qianqian Ren , Liu Yong

Predicting and discovering drug-drug interactions (DDIs) using machine learning has been studied extensively. However, most of the approaches have focused on text data or textual representation of the drug structures. We present the first…

Machine Learning · Computer Science 2021-03-22 Devendra Singh Dhami , Siwen Yan , Gautam Kunapuli , David Page , Sriraam Natarajan

Heterogeneous graph pre-training (HGP) has demonstrated remarkable performance across various domains. However, the issue of heterophily in real-world heterogeneous graphs (HGs) has been largely overlooked. To bridge this research gap, we…

Machine Learning · Computer Science 2025-01-16 Haosen Wang , Chenglong Shi , Can Xu , Surong Yan , Pan Tang

Mental disorder populations exhibit pronounced heterogeneity -- that is, the significant differences between samples -- poses a significant challenge to the definition of positive pairs in contrastive learning. To address this, we propose a…

Machine Learning · Computer Science 2026-03-23 Xiaolong Li , Guiliang Guo , Guangqi Wen , Peng Cao , Jinzhu Yang , Honglin Wu , Xiaoli Liu , Fei Wang , Osmar R. Zaiane

Temporal Heterogeneous Networks play a crucial role in capturing the dynamics and heterogeneity inherent in various real-world complex systems, rendering them a noteworthy research avenue for link prediction. However, existing methods fail…

Social and Information Networks · Computer Science 2025-12-12 Yu Tai , Xinglong Wu , Hongwei Yang , Hui He , Duanjing Chen , Yuanming Shao , Weizhe Zhang

Traditional drug discovery processes are both time-consuming and require extensive professional expertise. With the accumulation of drug-target interaction (DTI) data from experimental studies, leveraging modern machine-learning techniques…

Quantitative Methods · Quantitative Biology 2024-12-12 Shuqi Li , Shufang Xie , Hongda Sun , Yuhan Chen , Tao Qin , Tianjun Ke , Rui Yan
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