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As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular…

Machine Learning · Computer Science 2020-09-29 Zeren Shui , George Karypis

A pharmacological effect of a drug on cells, organs and systems refers to the specific biochemical interaction produced by a drug substance, which is called its mechanism of action. Drug repositioning (or drug repurposing) is a fundamental…

Machine Learning · Computer Science 2020-05-19 Dehua Chen , Amir Jalilifard , Adriano Veloso , Nivio Ziviani

Biomedical information graphs are crucial for interaction discovering of biomedical information in modern age, such as identification of multifarious molecular interactions and drug discovery, which attracts increasing interests in…

Machine Learning · Computer Science 2024-02-20 Zecheng Yin

Recent advances and achievements of artificial intelligence (AI) as well as deep and graph learning models have established their usefulness in biomedical applications, especially in drug-drug interactions (DDIs). DDIs refer to a change in…

To enjoy more social network services, users nowadays are usually involved in multiple online sites at the same time. Aligned social networks provide more information to alleviate the problem of data insufficiency. In this paper, we target…

Social and Information Networks · Computer Science 2019-10-15 Yizhu Jiao , Yun Xiong , Jiawei Zhang , Yangyong Zhu

Combination therapy has shown to improve therapeutic efficacy while reducing side effects. Importantly, it has become an indispensable strategy to overcome resistance in antibiotics, anti-microbials, and anti-cancer drugs. Facing enormous…

Molecular Networks · Quantitative Biology 2020-04-24 Mostafa Karimi , Arman Hasanzadeh , Yang shen

Question answering is a natural language understanding task that involves reasoning over both explicit context, and unstated relevant domain knowledge. Despite the high cost of training, large language models (LLMs) -- the backbone of most…

Computation and Language · Computer Science 2025-04-24 Laura Cabello , Carmen Martin-Turrero , Uchenna Akujuobi , Anders Søgaard , Carlos Bobed

Early identification of stroke is crucial for intervention, requiring reliable models. We proposed an efficient retinal image representation together with clinical information to capture a comprehensive overview of cardiovascular health,…

Computer Vision and Pattern Recognition · Computer Science 2024-11-11 Yuqing Huang , Bastian Wittmann , Olga Demler , Bjoern Menze , Neda Davoudi

Molecular property prediction is essential in a variety of contemporary scientific fields, such as drug development and designing energy storage materials. Although there are many machine learning models available for this purpose, those…

Machine Learning · Computer Science 2025-06-03 Gihan Panapitiya , Peiyuan Gao , C Mark Maupin , Emily G Saldanha

Motivation: Drug repurposing is a viable solution for reducing the time and cost associated with drug development. However, thus far, the proposed drug repurposing approaches still need to meet expectations. Therefore, it is crucial to…

Machine Learning · Computer Science 2024-05-21 Ali Gharizadeh , Karim Abbasi , Amin Ghareyazi , Mohammad R. K. Mofrad , Hamid R. Rabiee

Biomedical networks (or graphs) are universal descriptors for systems of interacting elements, from molecular interactions and disease co-morbidity to healthcare systems and scientific knowledge. Advances in artificial intelligence,…

Machine Learning · Computer Science 2025-02-07 Michelle M. Li , Kexin Huang , Marinka Zitnik

Heterogeneous Graph Neural Networks (HGNNs), have demonstrated excellent capabilities in processing heterogeneous information networks. Self-supervised learning on heterogeneous graphs, especially contrastive self-supervised strategy, shows…

Machine Learning · Computer Science 2025-06-09 Yanbei Liu , Chongxu Wang , Zhitao Xiao , Lei Geng , Yanwei Pang , Xiao Wang

Drug-drug interactions (DDIs) represent a critical challenge in pharmacology, often leading to adverse drug reactions with significant implications for patient safety and healthcare outcomes. While graph-based methods have achieved strong…

Machine Learning · Computer Science 2025-07-15 Mengjie Chen , Ming Zhang , Cunquan Qu

In medical time series disease diagnosis, two key challenges are identified.First, the high annotation cost of medical data leads to overfitting in models trained on label-limited, single-center datasets. To address this, we propose…

Machine Learning · Computer Science 2025-01-31 Yifan Wang , Hongfeng Ai , Ruiqi Li , Maowei Jiang , Cheng Jiang , Chenzhong Li

Learning Electronic Health Records (EHRs) representation is a preeminent yet under-discovered research topic. It benefits various clinical decision support applications, e.g., medication outcome prediction or patient similarity search.…

Machine Learning · Computer Science 2024-02-22 Hao-Ren Yao , Nairen Cao , Katina Russell , Der-Chen Chang , Ophir Frieder , Jeremy Fineman

Predicating macroscopic influences of drugs on human body, like efficacy and toxicity, is a central problem of small-molecule based drug discovery. Molecules can be represented as an undirected graph, and we can utilize graph convolution…

Machine Learning · Computer Science 2017-09-19 Junying Li , Deng Cai , Xiaofei He

One of the common issues in clinical decision-making is the presence of uncertainty, which often arises due to ambiguity in radiology reports, which often reflect genuine diagnostic uncertainty or limitations of automated label extraction…

Computer Vision and Pattern Recognition · Computer Science 2026-03-03 Antik Aich Roy , Ujjwal Bhattacharya

Predicting signed interactions in biological networks is crucial for understanding drug mechanisms and facilitating drug repurposing. While deep graph models have demonstrated success in modeling complex biological systems, existing…

Machine Learning · Computer Science 2025-03-19 Shuyi Jin , Mengji Zhang , Meijie Wang , Lun Yu

Massive social media data can reflect people's authentic thoughts, emotions, communication, etc., and therefore can be analyzed for early detection of mental health problems such as depression. Existing works about early depression…

Social and Information Networks · Computer Science 2025-03-04 Chen Chen , Mingwei Li , Fenghuan Li , Haopeng Chen , Yuankun Lin

Medical knowledge bases (KBs), distilled from biomedical literature and regulatory actions, are expected to provide high-quality information to facilitate clinical decision making. Entity disambiguation (also referred to as entity linking)…

Information Retrieval · Computer Science 2021-04-06 Alina Vretinaris , Chuan Lei , Vasilis Efthymiou , Xiao Qin , Fatma Özcan