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Drug-drug interaction prediction is a crucial issue in molecular biology. Traditional methods of observing drug-drug interactions through medical experiments require significant resources and labor. This paper presents a medical knowledge…

Computation and Language · Computer Science 2024-07-29 Peng Gao , Feng Gao , Jian-Cheng Ni , Yu Wang , Fei Wang

Knowledge Graphs (KG) and associated Knowledge Graph Embedding (KGE) models have recently begun to be explored in the context of drug discovery and have the potential to assist in key challenges such as target identification. In the drug…

Biomolecules · Quantitative Biology 2022-06-01 Stephen Bonner , Ian P Barrett , Cheng Ye , Rowan Swiers , Ola Engkvist , Charles Tapley Hoyt , William L Hamilton

The limits of molecular dynamics (MD) simulations of macromolecules are steadily pushed forward by the relentless developments of computer architectures and algorithms. This explosion in the number and extent (in size and time) of MD…

Knowledge graphs are freely aggregated, published, and edited in the Web of data, and thus may overlap. Hence, a key task resides in aligning (or matching) their content. This task encompasses the identification, within an aggregated…

Machine Learning · Computer Science 2021-10-22 Pierre Monnin , Chedy Raïssi , Amedeo Napoli , Adrien Coulet

To date, there are no effective treatments for most neurodegenerative diseases. Knowledge graphs can provide comprehensive and semantic representation for heterogeneous data, and have been successfully leveraged in many biomedical…

Artificial Intelligence · Computer Science 2022-11-30 Yi Nian , Xinyue Hu , Rui Zhang , Jingna Feng , Jingcheng Du , Fang Li , Yong Chen , Cui Tao

Keyword-based searches are today's standard in digital libraries. Yet, complex retrieval scenarios like in scientific knowledge bases, need more sophisticated access paths. Although each document somewhat contributes to a domain's body of…

Information Retrieval · Computer Science 2024-12-23 Hermann Kroll , Pascal Sackhoff , Timo Breuer , Ralf Schenkel , Wolf-Tilo Balke

Graphs are a powerful tool for representing and analyzing unstructured, non-Euclidean data ubiquitous in the healthcare domain. Two prominent examples are molecule property prediction and brain connectome analysis. Importantly, recent works…

Machine Learning · Computer Science 2022-04-04 Kamilia Mullakaeva , Luca Cosmo , Anees Kazi , Seyed-Ahmad Ahmadi , Nassir Navab , Michael M. Bronstein

Interference between pharmacological substances can cause serious medical injuries. Correctly predicting so-called drug-drug interactions (DDI) does not only reduce these cases but can also result in a reduction of drug development cost.…

Machine Learning · Computer Science 2019-08-06 Md. Rezaul Karim , Michael Cochez , Joao Bosco Jares , Mamtaz Uddin , Oya Beyan , Stefan Decker

Most of the existing medicine recommendation systems that are mainly based on electronic medical records (EMRs) are significantly assisting doctors to make better clinical decisions benefiting both patients and caregivers. Even though the…

Information Retrieval · Computer Science 2020-12-01 Fang Gong , Meng Wang , Haofen Wang , Sen Wang , Mengyue Liu

Pain is a complex concept that can interconnect with other concepts such as a disorder that might cause pain, a medication that might relieve pain, and so on. To fully understand the context of pain experienced by either an individual or…

Machine Learning · Computer Science 2023-08-21 Jaya Chaturvedi , Tao Wang , Sumithra Velupillai , Robert Stewart , Angus Roberts

Illuminating the interconnections between drugs and genes is an important topic in drug development and precision medicine. Currently, computational predictions of drug-gene interactions mainly focus on the binding interactions without…

Machine Learning · Computer Science 2022-05-13 Jiahua Rao , Shuangjia Zheng , Sijie Mai , Yuedong Yang

Predicting interactions among heterogenous graph structured data has numerous applications such as knowledge graph completion, recommendation systems and drug discovery. Often times, the links to be predicted belong to rare types such as…

Machine Learning · Computer Science 2020-07-21 Vassilis N. Ioannidis , Da Zheng , George Karypis

In statistical relational learning, knowledge graph completion deals with automatically understanding the structure of large knowledge graphs---labeled directed graphs---and predicting missing relationships---labeled edges. State-of-the-art…

Artificial Intelligence · Computer Science 2017-11-28 Théo Trouillon , Christopher R. Dance , Johannes Welbl , Sebastian Riedel , Éric Gaussier , Guillaume Bouchard

Knowledge graph (KG) is used to represent data in terms of entities and structural relations between the entities. This representation can be used to solve complex problems such as recommendation systems and question answering. In this…

Artificial Intelligence · Computer Science 2022-12-09 Ajay Kumar Gogineni

Biological and cellular systems are often modeled as graphs in which vertices represent objects of interest (genes, proteins, drugs) and edges represent relational ties among these objects (binds-to, interacts-with, regulates). This…

Machine Learning · Statistics 2017-03-16 Jose Lugo-Martinez , Predrag Radivojac

Nowadays Knowledge Graphs constitute a mainstream approach for the representation of relational information on big heterogeneous data, however, they may contain a big amount of imputed noise when constructed automatically. To address this…

Machine Learning · Computer Science 2020-12-15 K. Bougiatiotis , R. Fasoulis , F. Aisopos , A. Nentidis , G. Paliouras

Developing interpretable models for neurodevelopmental disorders (NDDs) diagnosis presents significant challenges in effectively encoding, decoding, and integrating multimodal neuroimaging data. While many existing machine learning…

Computer Vision and Pattern Recognition · Computer Science 2026-04-24 Yueyang Li , Lei Chen , Wenhao Dong , Shengyu Gong , Zijian Kang , Boyang Wei , Weiming Zeng , Hongjie Yan , Lingbin Bian , Zhiguo Zhang , Wai Ting Siok , Nizhuan Wang

Background : Knowledge is evolving over time, often as a result of new discoveries or changes in the adopted methods of reasoning. Also, new facts or evidence may become available, leading to new understandings of complex phenomena. This is…

Computation and Language · Computer Science 2023-04-24 Ayoub Harnoune , Maryem Rhanoui , Mounia Mikram , Siham Yousfi , Zineb Elkaimbillah , Bouchra El Asri

Proteins play a vital role in biological processes and are indispensable for living organisms. Accurate representation of proteins is crucial, especially in drug development. Recently, there has been a notable increase in interest in…

Biomolecules · Quantitative Biology 2026-05-28 Dan Kalifa , Uriel Singer , Kira Radinsky

Gene expression datasets offer insights into gene regulation mechanisms, biochemical pathways, and cellular functions. Additionally, comparing gene expression profiles between disease and control patients can deepen the understanding of…

Machine Learning · Computer Science 2025-03-27 Rita T. Sousa , Heiko Paulheim