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Machine learning in drug discovery has been focused on virtual screening of molecular libraries using discriminative models. Generative models are an entirely different approach that learn to represent and optimize molecules in a continuous…

Quantitative Methods · Quantitative Biology 2020-11-17 Matthew Ragoza , Tomohide Masuda , David Ryan Koes

Long-term biomolecular dynamics are critical for understanding key evolutionary transformations in molecular systems. However, capturing these processes requires extended simulation timescales that often exceed the practical limits of…

Quantitative Methods · Quantitative Biology 2025-07-04 Wenqi Zeng , Lu Zhang , Yuan Yao

Large vision models based in deep learning architectures have been consistently advancing the state-of-the-art in biometric recognition. However, three weaknesses are commonly reported for such kind of approaches: 1) their extreme demands…

Computer Vision and Pattern Recognition · Computer Science 2024-06-27 Henrique Jesus , Hugo Proença

This paper introduces a novel framework for DNA sequence generation, comprising two key components: DiscDiff, a Latent Diffusion Model (LDM) tailored for generating discrete DNA sequences, and Absorb-Escape, a post-training algorithm…

Genomics · Quantitative Biology 2024-04-18 Zehui Li , Yuhao Ni , William A V Beardall , Guoxuan Xia , Akashaditya Das , Guy-Bart Stan , Yiren Zhao

Genome sequence analysis plays a pivotal role in enabling many medical and scientific advancements in personalized medicine, outbreak tracing, and forensics. However, the analysis of genome sequencing data is currently bottlenecked by the…

Hardware Architecture · Computer Science 2021-11-04 Damla Senol Cali

DNA-based biodiversity surveys involve collecting physical samples from survey sites and assaying the contents in the laboratory to detect species via their diagnostic DNA sequences. DNA-based surveys are increasingly being adopted for…

While neural network models have been successfully applied to domains that require substantial generalisation skills, recent studies have implied that they struggle when solving the task they are trained on requires inferring its underlying…

Computation and Language · Computer Science 2019-07-08 Dieuwke Hupkes , Anand Singh , Kris Korrel , German Kruszewski , Elia Bruni

The double-helical structure of DNA results from canonical base pairing and stacking interactions. However, variations from steady-state conformations result from mechanical perturbations in cells. These different topologies have…

Biomolecules · Quantitative Biology 2019-04-05 Jack W Shepherd , Robert J Greenall , Matt I J Probert , Agnes Noy , Mark C Leake

DNA sequencing is revolutionising the field of medicine. DNA sequencers, the machines which perform DNA sequencing, have evolved from the size of a fridge to that of a mobile phone over the last two decades. The cost of sequencing a human…

Genomics · Quantitative Biology 2021-01-14 Hasindu Gamaarachchi

Motivated by empirical observations of algebraic duplicated sequence length distributions in a broad range of natural genomes, we analytically formulate and solve a class of simple discrete duplication/substitution models that generate…

Mathematical Physics · Physics 2013-10-30 M. V. Koroteev , J. Miller

Mining tasks over sequential data, such as clickstreams and gene sequences, require a careful design of embeddings usable by learning algorithms. Recent research in feature learning has been extended to sequential data, where each instance…

Machine Learning · Computer Science 2020-07-28 Zhongfang Zhuang , Xiangnan Kong , Elke Rundensteiner , Jihane Zouaoui , Aditya Arora

Complexity metrics and machine learning (ML) models have been utilized to analyze the lengths of segmental genomic entities like: exons, introns, intergenic and repeat/unique DNA sequences, in each of the 22 human chromosomes. The purpose…

The mechanical properties of molecules are today captured by single molecule manipulation experiments, so that polymer features are tested at a nanometric scale. Yet devising mathematical models to get further insight beyond the commonly…

This paper introduces a deep learning enabled generative sensing framework which integrates low-end sensors with computational intelligence to attain a high recognition accuracy on par with that attained with high-end sensors. The proposed…

Computer Vision and Pattern Recognition · Computer Science 2018-01-10 Lina Karam , Tejas Borkar , Yu Cao , Junseok Chae

The ability to accurately model the fitness landscape of protein sequences is critical to a wide range of applications, from quantifying the effects of human variants on disease likelihood, to predicting immune-escape mutations in viruses…

Machine Learning · Computer Science 2022-05-30 Pascal Notin , Mafalda Dias , Jonathan Frazer , Javier Marchena-Hurtado , Aidan Gomez , Debora S. Marks , Yarin Gal

While artificial intelligence has made remarkable strides in revealing the relationship between biological macromolecules' primary sequence and tertiary structure, designing RNA sequences based on specified tertiary structures remains…

Biomolecules · Quantitative Biology 2024-03-08 Cheng Tan , Yijie Zhang , Zhangyang Gao , Bozhen Hu , Siyuan Li , Zicheng Liu , Stan Z. Li

Most living systems rely on double-stranded DNA (dsDNA) to store their genetic information and perpetuate themselves. This biological information has been considered the main target of evolution. However, here we show that symmetries and…

Biomolecules · Quantitative Biology 2025-05-01 Piero Fariselli , Cristian Taccioli , Luca Pagani , Amos Maritan

Simple elastic network models of DNA were developed to reveal the structure-dynamics relationships for several nucleotide sequences. First, we propose a simple all-atom elastic network model of DNA that can explain the profiles of…

Biological Physics · Physics 2016-02-17 Shuhei Isami , Naoaki Sakamoto , Hiraku Nishimori , Akinori Awazu

Gene essentiality refers to the degree to which a gene is necessary for the survival and reproductive efficacy of a living organism. Although the essentiality of non-coding genes has been documented, there are still aspects of non-coding…

Molecular Networks · Quantitative Biology 2023-09-20 Hanlin Zhang , Wenzheng Cheng

Contemporary glioma diagnosis integrates molecular features with histopathology to guide clinical decision-making. However, in clinical settings, divergent imaging protocols result in incomplete MRI sequences, leading to two primary…

Image and Video Processing · Electrical Eng. & Systems 2026-05-25 Pengfei Song , Fangjin Liu , Wenwen Zeng , Yonghuang Wu , Chengqian Zhao , Feiyu Yin , Xuan Xie , Jinhua Yu