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Machine learning (ML) is transforming all areas of science. The complex and time-consuming calculations in molecular simulations are particularly suitable for a machine learning revolution and have already been profoundly impacted by the…

Chemical Physics · Physics 2019-11-11 Frank Noé , Alexandre Tkatchenko , Klaus-Robert Müller , Cecilia Clementi

Advances in deep learning have opened an era of abundant and accurate predicted protein structures; however, similar progress in protein ensembles has remained elusive. This review highlights several recent research directions towards…

Biomolecules · Quantitative Biology 2025-09-23 Bowen Jing , Bonnie Berger , Tommi Jaakkola

We review a recent trend in computational systems biology which aims at using pattern recognition algorithms to infer the structure of large-scale biological networks from heterogeneous genomic data. We present several strategies that have…

Quantitative Methods · Quantitative Biology 2008-09-22 Jean-Philippe Vert

Machine learning (ML)-guided directed evolution is a new paradigm for biological design that enables optimization of complex functions. ML methods use data to predict how sequence maps to function without requiring a detailed model of the…

Biomolecules · Quantitative Biology 2019-04-23 Kevin K. Yang , Zachary Wu , Frances H. Arnold

The idea of this project is to study the protein structure and sequence relationship using the hidden markov model and artificial neural network. In this context we have assumed two hidden markov models. In first model we have taken protein…

Machine Learning · Computer Science 2012-06-18 Saurabh Sarkar , Prateek Malhotra , Virender Guman

Understanding protein structure-function relationships is a key challenge in computational biology, with applications across the biotechnology and pharmaceutical industries. While it is known that protein structure directly impacts protein…

Biomolecules · Quantitative Biology 2020-11-02 Nicolas Swenson , Aditi S. Krishnapriyan , Aydin Buluc , Dmitriy Morozov , Katherine Yelick

Protein language models are a powerful tool for learning protein representations through pre-training on vast protein sequence datasets. However, traditional protein language models lack explicit structural supervision, despite its…

Biomolecules · Quantitative Biology 2024-02-09 Zuobai Zhang , Jiarui Lu , Vijil Chenthamarakshan , Aurélie Lozano , Payel Das , Jian Tang

Protein dynamics underlie many biological functions, yet remain difficult to characterize due to the high computational cost of molecular dynamics simulations and the scarcity of dynamic structural data. This survey reviews recent advances…

Biomolecules · Quantitative Biology 2026-04-29 Haocheng Tang , Liang Shi , Ya-Shi Zhang , Xixian Liu , Jian Tang , Jiarui Lu

Deep learning and convolutional neural networks in particular are powerful and promising tools for cosmological analysis of large-scale structure surveys. They are already providing similar performance to classical analysis methods using…

Cosmology and Nongalactic Astrophysics · Physics 2026-05-06 Gaspard Aymerich , Tomasz Kacprzak , Alexandre Refregier

Proteins, as essential biomolecules, play a central role in biological processes, including metabolic reactions and DNA replication. Accurate prediction of their properties and functions is crucial in biological applications. Recent…

Computation and Language · Computer Science 2025-05-30 Wei Wu , Chao Wang , Liyi Chen , Mingze Yin , Yiheng Zhu , Kun Fu , Jieping Ye , Hui Xiong , Zheng Wang

The Gene or DNA sequence in every cell does not control genetic properties on its own; Rather, this is done through translation of DNA into protein and subsequent formation of a certain 3D structure. The biological function of a protein is…

Computational Engineering, Finance, and Science · Computer Science 2019-05-30 Leila Khalatbari , Mohammad Reza Kangavari , Saeid Hosseini , Hongzhi Yin , Ngai-Man Cheung

Protein contacts provide key information for the understanding of protein structure and function, and therefore contact prediction from sequences is an important problem. Recent research shows that some correctly predicted long-range…

Quantitative Methods · Quantitative Biology 2020-09-02 Siqi Sun

Deep learning methods have recently made notable advances in the tasks of classification and representation learning. These tasks are important for brain imaging and neuroscience discovery, making the methods attractive for porting to a…

Neural and Evolutionary Computing · Computer Science 2014-02-20 Sergey M. Plis , Devon R. Hjelm , Ruslan Salakhutdinov , Vince D. Calhoun

Machine learning applications in protein sciences have ushered in a new era for designing molecules in silico. Antibodies, which currently form the largest group of biologics in clinical use, stand to benefit greatly from this shift.…

The rise and fall of artificial neural networks is well documented in the scientific literature of both computer science and computational chemistry. Yet almost two decades later, we are now seeing a resurgence of interest in deep learning,…

Machine Learning · Statistics 2018-08-15 Garrett B. Goh , Nathan O. Hodas , Abhinav Vishnu

Protein representation learning methods have shown great potential to yield useful representation for many downstream tasks, especially on protein classification. Moreover, a few recent studies have shown great promise in addressing…

Machine Learning · Computer Science 2023-04-11 Can Chen , Jingbo Zhou , Fan Wang , Xue Liu , Dejing Dou

In the era of big data, transformation of biomedical big data into valuable knowledge has been one of the most important challenges in bioinformatics. Deep learning has advanced rapidly since the early 2000s and now demonstrates…

Machine Learning · Computer Science 2016-06-21 Seonwoo Min , Byunghan Lee , Sungroh Yoon

Predicting protein properties such as solvent accessibility and secondary structure from its primary amino acid sequence is an important task in bioinformatics. Recently, a few deep learning models have surpassed the traditional window…

Machine Learning · Computer Science 2016-05-11 Zeming Lin , Jack Lanchantin , Yanjun Qi

Proteins play a central role in biology from immune recognition to brain activity. While major advances in machine learning have improved our ability to predict protein structure from sequence, determining protein function from structure…

Neural network models can now recognise images, understand text, translate languages, and play many human games at human or superhuman levels. These systems are highly abstracted, but are inspired by biological brains and use only…

Neurons and Cognition · Quantitative Biology 2019-03-06 Katherine R. Storrs , Nikolaus Kriegeskorte