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Biomolecular networks have already found great utility in characterizing complex biological systems arising from pair-wise interactions amongst biomolecules. Here, we review how graph theoretical approaches can be applied not only for a…

Molecular Networks · Quantitative Biology 2018-12-03 Heeralal Janwa , Steven E. Massey , Julian Velev , Bud Mishra

Link prediction in complex networks has attracted considerable attention from interdisciplinary research communities, due to its ubiquitous applications in biological networks, social networks, transportation networks, telecommunication…

Social and Information Networks · Computer Science 2020-12-22 Ece C. Mutlu , Toktam A. Oghaz , Amirarsalan Rajabi , Ivan Garibay

Graphs have a superior ability to represent relational data, like chemical compounds, proteins, and social networks. Hence, graph-level learning, which takes a set of graphs as input, has been applied to many tasks including comparison,…

Machine Learning · Computer Science 2023-05-26 Zhenyu Yang , Ge Zhang , Jia Wu , Jian Yang , Quan Z. Sheng , Shan Xue , Chuan Zhou , Charu Aggarwal , Hao Peng , Wenbin Hu , Edwin Hancock , Pietro Liò

Biomedical knowledge graphs (KG) are heterogenous networks consisting of biological entities as nodes and relations between them as edges. These entities and relations are extracted from millions of research papers and unified in a single…

Artificial Intelligence · Computer Science 2022-11-11 Dattaraj J. Rao , Shraddha S. Mane , Mukta A. Paliwal

Most phenomena related to biomedical tasks are inherently complex, and in many cases, are expressed as signals on biomedical Knowledge Graphs (KGs). In this work, we introduce the use of a new representation framework, the Prime Adjacency…

Quantitative Methods · Quantitative Biology 2023-05-19 Konstantinos Bougiatiotis , Georgios Paliouras

Molecular activity prediction is critical in drug design. Machine learning techniques such as kernel methods and random forests have been successful for this task. These models require fixed-size feature vectors as input while the molecules…

Machine Learning · Computer Science 2018-01-30 Trang Pham , Truyen Tran , Svetha Venkatesh

Biology is at the precipice of a new era where AI accelerates and amplifies the ability to study how cells operate, organize, and work as systems, revealing why disease happens and how to correct it. Organizations globally are prioritizing…

Epilepsy diagnosis and treatment require evidence-intensive reasoning across heterogeneous clinical knowledge, including biosignal patterns, genetic mechanisms, pharmacogenomics, treatment strategies, and patient outcomes. In this work, we…

Artificial Intelligence · Computer Science 2026-05-14 Yuyang Dai , Zheng Chen , Jathurshan Pradeepkumar , Yasuko Matsubara , Jimeng Sun , Yasushi Sakurai , Yushun Dong

Background: Identifying new indications for approved drugs is a complex and time-consuming process that requires extensive knowledge of pharmacology, clinical data, and advanced computational methods. Recently, deep learning (DL) methods…

Machine Learning · Computer Science 2025-11-13 Shuting Jin , Yi Jiang , Yimin Liu , Tengfei Ma , Dongsheng Cao , Leyi Wei , Xiangrong Liu , Xiangxiang Zeng

Interpretability is crucial to enhance trust in machine learning models for medical diagnostics. However, most state-of-the-art image classifiers based on neural networks are not interpretable. As a result, clinicians often resort to known…

Human brains lie at the core of complex neurobiological systems, where the neurons, circuits, and subsystems interact in enigmatic ways. Understanding the structural and functional mechanisms of the brain has long been an intriguing pursuit…

Neurons and Cognition · Quantitative Biology 2022-07-26 Hejie Cui , Wei Dai , Yanqiao Zhu , Xiaoxiao Li , Lifang He , Carl Yang

Complex biological networks are fundamental to biomedical science, capturing interactions among molecules, cells, genes, and tissues. Deciphering these networks is critical for understanding health and disease, yet their scale and…

Machine Learning · Computer Science 2025-12-09 Sakib Mostafa , Lei Xing , Md. Tauhidul Islam

Objective: Disease knowledge graphs are a way to connect, organize, and access disparate information about diseases with numerous benefits for artificial intelligence (AI). To create knowledge graphs, it is necessary to extract knowledge…

Machine Learning · Computer Science 2022-09-01 Yucong Lin , Keming Lu , Sheng Yu , Tianxi Cai , Marinka Zitnik

Extrapolation of adverse biological (toxic) effects of chemicals is an important contribution to expand available hazard data in (eco)toxicology without the use of animals in laboratory experiments. In this work, we extrapolate effects…

Artificial Intelligence · Computer Science 2022-10-31 Erik Bryhn Myklebust , Ernesto Jimenez-Ruiz , Jiaoyan Chen , Raoul Wolf , Knut Erik Tollefsen

Papers, patents, and clinical trials are essential scientific resources in biomedicine, crucial for knowledge sharing and dissemination. However, these documents are often stored in disparate databases with varying management standards and…

Digital Libraries · Computer Science 2025-06-19 Jian Xu , Chao Yu , Jiawei Xu , Vetle I. Torvik , Jaewoo Kang , Mujeen Sung , Min Song , Yi Bu , Ying Ding

Knowledge graphs (KGs) are important products of the semantic web, which are widely used in various application domains. Healthcare is one of such domains where KGs are intensively used, due to the high requirement for knowledge accuracy…

Artificial Intelligence · Computer Science 2025-07-31 Yuzhang Xie , Xu Han , Ran Xu , Xiao Hu , Jiaying Lu , Carl Yang

Motivation: Exploring drug-protein interactions (DPIs) work as a pivotal step in drug discovery. The fast expansion of available biological data enables computational methods effectively assist in experimental methods. Among them, deep…

Machine Learning · Computer Science 2021-02-01 Yifan Wu , Min Gao , Min Zeng , Feiyang Chen , Min Li , Jie Zhang

Predicting diseases solely from patient-side information, such as demographics and self-reported symptoms, has attracted significant research attention due to its potential to enhance patient awareness, facilitate early healthcare…

Artificial Intelligence · Computer Science 2025-12-10 Yibowen Zhao , Yinan Zhang , Zhixiang Su , Lizhen Cui , Chunyan Miao

Background: Representing biological networks as graphs is a powerful approach to reveal underlying patterns, signatures, and critical components from high-throughput biomolecular data. However, graphs do not natively capture the multi-way…