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This review is a tutorial for scientists interested in the problem of protein structure prediction, particularly those interested in using coarse-grained molecular dynamics models that are optimized using lessons learned from the energy…

Biomolecules · Quantitative Biology 2014-01-06 N. P. Schafer , B. L. Kim , W. Zheng , P. G. Wolynes

Advances in bio-technology have made available massive amounts of functional, structural and genomic data for many biological sequences. This increased availability of heterogeneous biological data has resulted in biological applications…

Computational Engineering, Finance, and Science · Computer Science 2013-02-26 Srikrishnan Divakaran , Arpit Mithal , Namit Jain

Identification and alignment of three-dimensional folding of proteins may yield useful information about relationships too remote to be detected by conventional methods, such as sequence comparison, and may potentially lead to prediction of…

Quantitative Methods · Quantitative Biology 2017-01-10 Barış Ekim

Sequential and temporal data arise in many fields of research, such as quantitative finance, medicine, or computer vision. A novel approach for sequential learning, called the signature method and rooted in rough path theory, is considered.…

Machine Learning · Statistics 2020-12-10 Adeline Fermanian

Understanding the intertwined contributions of amino acid sequence and spatial structure is essential to explain protein behaviour. Here, we introduce INFUSSE (Integrated Network Framework Unifying Structure and Sequence Embeddings), a deep…

Quantitative Methods · Quantitative Biology 2025-11-07 Kevin Michalewicz , Mauricio Barahona , Barbara Bravi

We evaluate a version of the recently-proposed classification system named Optimized Dissimilarity Space Embedding (ODSE) that operates in the input space of sequences of generic objects. The ODSE system has been originally presented as a…

Computer Vision and Pattern Recognition · Computer Science 2015-02-16 Lorenzo Livi , Antonello Rizzi , Alireza Sadeghian

In the course of evolution, proteins undergo important changes in their amino acid sequences, while their three-dimensional folded structure and their biological function remain remarkably conserved. Thanks to modern sequencing techniques,…

Biomolecules · Quantitative Biology 2019-10-07 Simona Cocco , Christoph Feinauer , Matteo Figliuzzi , Remi Monasson , Martin Weigt

Navigating the complex landscape of single-cell transcriptomic data presents significant challenges. Central to this challenge is the identification of a meaningful representation of high-dimensional gene expression patterns that sheds…

Quantitative Methods · Quantitative Biology 2023-12-13 Mu Qiao

Spatial transcriptomics (ST) technologies enable gene expression profiling with spatial resolution, offering unprecedented insights into tissue organization and disease heterogeneity. However, current analysis methods often struggle with…

Sequence alignment is common nowadays as it is used in many fields to determine how closely two sequences are related and at times to see how little they differ. In computational biology / Bioinformatics, there are many algorithms developed…

Information Theory · Computer Science 2023-05-02 Bharath Reddy , Richard Fields

In recent years, self-supervised learning has played a pivotal role in advancing machine learning by allowing models to acquire meaningful representations from unlabeled data. An intriguing research avenue involves developing…

Machine Learning · Computer Science 2023-10-30 Denis Janiak , Jakub Binkowski , Piotr Bielak , Tomasz Kajdanowicz

Background: High-throughput proteomics techniques, such as mass spectrometry (MS)-based approaches, produce very high-dimensional data-sets. In a clinical setting one is often interested in how mass spectra differ between patients of…

Designing protein sequences that fold into a target 3-D structure, termed as the inverse folding problem, is central to protein engineering. However, it remains challenging due to the vast sequence space and the importance of local…

Quantitative Methods · Quantitative Biology 2026-03-17 Sazan Mahbub , Souvik Kundu , Eric P. Xing

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

Many biological questions, including the estimation of deep evolutionary histories and the detection of remote homology between protein sequences, rely upon multiple sequence alignments (MSAs) and phylogenetic trees of large datasets.…

Genomics · Quantitative Biology 2015-04-07 Nam-phuong Nguyen , Siavash Mirarab , Keerthana Kumar , Tandy Warnow

Phylogeographic methods aim to infer migration trends and the history of sampled lineages from genetic data. Applications of phylogeography are broad, and in the context of pathogens include the reconstruction of transmission histories and…

Populations and Evolution · Quantitative Biology 2015-03-30 Nicola De Maio , Chieh-Hsi Wu , Kathleen M O'Reilly , Daniel Wilson

Current 3D mesh steganography algorithms relying on geometric modification are prone to detection by steganalyzers. In traditional steganography, adaptive steganography has proven to be an efficient means of enhancing steganography…

Multimedia · Computer Science 2025-10-29 Yushu Zhang , Jiahao Zhu , Mignfu Xue , Xinpeng Zhang , Xiaochun Cao

Due to the lack of a method to efficiently represent the multimodal information of a protein, including its structure and sequence information, predicting compound-protein binding affinity (CPA) still suffers from low accuracy when applying…

Biomolecules · Quantitative Biology 2022-11-28 Binjie Guo , Hanyu Zheng , Haohan Jiang , Xiaodan Li , Naiyu Guan , Yanming Zuo , Yicheng Zhang , Hengfu Yang , Xuhua Wang

Manifold learning techniques have become increasingly valuable as data continues to grow in size. By discovering a lower-dimensional representation (embedding) of the structure of a dataset, manifold learning algorithms can substantially…

Neural and Evolutionary Computing · Computer Science 2020-01-31 Andrew Lensen , Mengjie Zhang , Bing Xue

Deep diffusion models have revolutionized image generation by producing high-quality outputs. However, achieving specific objectives with these models often requires costly adaptations such as fine-tuning, which can be resource-intensive…

Neural and Evolutionary Computing · Computer Science 2026-04-13 Domício Pereira Neto , João Correia , Penousal Machado