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The biological roles of gene sets are used to group them into collections. These collections are often characterized by being high-dimensional, overlapping, and redundant families of sets, thus precluding a straightforward interpretation…

Quantitative Methods · Quantitative Biology 2023-08-01 Chiara Balestra , Carlo Maj , Emmanuel Müller , Andreas Mayr

Efficient and effective drug-target binding affinity (DTBA) prediction is a challenging task due to the limited computational resources in practical applications and is a crucial basis for drug screening. Inspired by the good representation…

Biomolecules · Quantitative Biology 2022-06-15 Shuke Zhang , Yanzhao Jin , Tianmeng Liu , Qi Wang , Zhaohui Zhang , Shuliang Zhao , Bo Shan

The advent of high--throughput transcription profiling technologies has enabled identification of genes and pathways associated with disease, providing new avenues for precision medicine. A key challenge is to analyze this data in the…

Quantitative Methods · Quantitative Biology 2019-01-11 Sahil D. Shah , Rosemary Braun

Motivation: Genome-wide association studies (GWASs), which assay more than a million single nucleotide polymorphisms (SNPs) in thousands of individuals, have been widely used to identify genetic risk variants for complex diseases. However,…

Computational Engineering, Finance, and Science · Computer Science 2015-01-27 Ben Teng , Can Yang , Jiming Liu , Zhipeng Cai , Xiang Wan

Joint Embedding Predictive Architectures (JEPAs) learn representations able to solve numerous downstream tasks out-of-the-box. JEPAs combine two objectives: (i) a latent-space prediction term, i.e., the representation of a slightly…

Machine Learning · Computer Science 2025-10-08 Randall Balestriero , Nicolas Ballas , Mike Rabbat , Yann LeCun

We model the evolution of eukaryotic protein-protein interaction (PPI) networks. In our model, PPI networks evolve by two known biological mechanisms: (1) Gene duplication, which is followed by rapid diversification of duplicate…

Molecular Networks · Quantitative Biology 2015-01-07 Jack Peterson , Steve Presse , Kristin S. Peterson , Ken A. Dill

Longitudinal gene expression profiles of patients are collected in some clinical studies to monitor disease progression and understand disease etiology. The identification of gene sets that have coordinated changes with relevant clinical…

Methodology · Statistics 2016-09-27 Jiehuan Sun , Jose D. Herazo-Maya , Xiu Huang , Naftali Kaminski , Hongyu Zhao

Understanding how molecular alterations propagate across biological systems to drive disease remains a central challenge. Although high-throughput profiling enables comprehensive characterization of tumor states, most models neglect…

Quantitative Methods · Quantitative Biology 2026-05-11 Kyle Higgins , Guadalupe Gonzalez , Dennis Veselkov , Ivan Laponogov , Kirill Veselkov

Differential co-expression analysis has been widely applied by scientists in understanding the biological mechanisms of diseases. However, the unknown differential patterns are often complicated; thus, models based on simplified parametric…

Methodology · Statistics 2022-01-13 Tianxi Li , Xiwei Tang , Ajay Chatrath

We develop a model-based methodology for integrating gene-set information with an experimentally-derived gene list. The methodology uses a previously reported sampling model, but takes advantage of natural constraints in the…

Methodology · Statistics 2015-06-02 Zhishi Wang , Qiuling He , Bret Larget , Michael A. Newton

Gaussian Graphical Models provide a convenient framework for representing dependencies between variables. Recently, this tool has received a high interest for the discovery of biological networks. The literature focuses on the case where a…

Methodology · Statistics 2010-05-13 Julien Chiquet , Yves Grandvalet , Christophe Ambroise

Cancer is the second leading cause of death, with chemotherapy as one of the primary forms of treatment. As a result, researchers are turning to drug combination therapy to decrease drug resistance and increase efficacy. Current methods of…

Quantitative Methods · Quantitative Biology 2024-11-08 Zachary Schwehr

Drug-target interaction is fundamental in understanding how drugs affect biological systems, and accurately predicting drug-target affinity (DTA) is vital for drug discovery. Recently, deep learning methods have emerged as a significant…

Machine Learning · Computer Science 2024-12-30 Minghui Li , Zikang Guo , Yang Wu , Peijin Guo , Yao Shi , Shengshan Hu , Wei Wan , Shengqing Hu

We introduce Bi-GNN for modeling biological link prediction tasks such as drug-drug interaction (DDI) and protein-protein interaction (PPI). Taking drug-drug interaction as an example, existing methods using machine learning either only…

Computational Engineering, Finance, and Science · Computer Science 2020-06-26 Yunsheng Bai , Ken Gu , Yizhou Sun , Wei Wang

Topological network alignment aims to align two networks node-wise in order to maximize the observed common connection (edge) topology between them. The topological alignment of two Protein-Protein Interaction (PPI) networks should thus…

Molecular Networks · Quantitative Biology 2022-08-29 Siyue Wang , Giles R. S. Atkinson , Wayne B. Hayes

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

Machine Learning · Computer Science 2025-02-19 Jinlu Wang , Jipeng Guo , Yanfeng Sun , Junbin Gao , Shaofan Wang , Yachao Yang , Baocai Yin

The objective of this research is to introduce a network specialized in predicting drugs that can be repurposed by investigating real-world evidence sources, such as clinical trials and biomedical literature. Specifically, it aims to…

Artificial Intelligence · Computer Science 2024-06-28 Ahmed Abdeen Hamed , Tamer E. Fandy

The increasing availability of high throughput data arising from gene expression studies leads to the necessity of methods for summarizing the available information. As annotation quality improves it is becoming common to rely on the Gene…

Genomics · Quantitative Biology 2007-05-23 Alex Sanchez-Pla , Miquel Salicru , Jordi Ocanya

Accurately predicting drug-target binding affinity (DTA) in silico is a key task in drug discovery. Most of the conventional DTA prediction methods are simulation-based, which rely heavily on domain knowledge or the assumption of having the…

Machine Learning · Computer Science 2020-04-06 Xuan Lin

Drug-target affinity (DTA) prediction is a critical aspect of drug discovery. The meaningful representation of drugs and targets is crucial for accurate prediction. Using 1D string-based representations for drugs and targets is a common…

Quantitative Methods · Quantitative Biology 2024-11-05 Kusal Debnath , Pratip Rana , Preetam Ghosh