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Proteins are sequences of amino acids that serve as the basic building blocks of living organisms. Despite rapidly growing databases documenting structural and functional information for various protein sequences, our understanding of…

Biomolecules · Quantitative Biology 2025-01-06 Weihang Dai

Deep learning has been widely used for protein engineering. However, it is limited by the lack of sufficient experimental data to train an accurate model for predicting the functional fitness of high-order mutants. Here, we develop SESNet,…

Quantitative Methods · Quantitative Biology 2023-04-10 Mingchen Li , Liqi Kang , Yi Xiong , Yu Guang Wang , Guisheng Fan , Pan Tan , Liang Hong

The protein design problem involves finding polypeptide sequences folding into a given threedimensional structure. Its rigorous algorithmic solution is computationally demanding, involving a nested search in sequence and structure spaces.…

Quantum Physics · Physics 2024-07-11 Veronica Panizza , Philipp Hauke , Cristian Micheletti , Pietro Faccioli

We propose a new kernel for biological sequences which borrows ideas and techniques from information theory and data compression. This kernel can be used in combination with any kernel method, in particular Support Vector Machines for…

Genomics · Quantitative Biology 2011-01-05 Marco Cuturi , Jean-Philippe Vert

Automatic protein function prediction (AFP) is classified as a large-scale multi-label classification problem aimed at automating protein enrichment analysis to eliminate the current reliance on labor-intensive wet-lab methods. Currently,…

Quantitative Methods · Quantitative Biology 2023-07-26 Zihao Li , Changkun Jiang , Jianqiang Li

Deep neural-network-based language models (LMs) are increasingly applied to large-scale protein sequence data to predict protein function. However, being largely black-box models and thus challenging to interpret, current protein LM…

Quantitative Methods · Quantitative Biology 2024-08-06 Mai Ha Vu , Rahmad Akbar , Philippe A. Robert , Bartlomiej Swiatczak , Victor Greiff , Geir Kjetil Sandve , Dag Trygve Truslew Haug

A well-designed fine-grained categorization system usually has three contradictory requirements: accuracy (the ability to identify objects among subordinate categories); interpretability (the ability to provide human-understandable…

Computer Vision and Pattern Recognition · Computer Science 2016-10-05 Shaoli Huang , Dacheng Tao

Protein function is inherently linked to its localization within the cell, and fluorescent microscopy data is an indispensable resource for learning representations of proteins. Despite major developments in molecular representation…

Quantitative Methods · Quantitative Biology 2022-05-25 Anastasia Razdaibiedina , Alexander Brechalov

The process of data mining produces various patterns from a given data source. The most recognized data mining tasks are the process of discovering frequent itemsets, frequent sequential patterns, frequent sequential rules and frequent…

Databases · Computer Science 2014-02-13 Thabet Slimani , Amor Lazzez

Recently, deep convolutional neural networks have shown good results for image recognition. In this paper, we use convolutional neural networks with a finder module, which discovers the important region for recognition and extracts that…

Computer Vision and Pattern Recognition · Computer Science 2018-12-27 Yusei Miura , Tetsuya Sakurai , Claus Aranha , Toshiya Senda , Ryuichi Kato , Yusuke Yamada

This article represents one of the contemporary trends in the application of the latest methods of classification in business, where intense competition and the desire to expand drive this science to far-reaching prospects using the…

Computers and Society · Computer Science 2018-02-13 Ismail Kayali

Accurately modeling the protein fitness landscapes holds great importance for protein engineering. Recently, due to their capacity and representation ability, pre-trained protein language models have achieved state-of-the-art performance in…

Biomolecules · Quantitative Biology 2024-02-06 Ziyi Zhou , Liang Zhang , Yuanxi Yu , Mingchen Li , Liang Hong , Pan Tan

While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics. This book aims…

For protein sequence datasets, unlabeled data has greatly outpaced labeled data due to the high cost of wet-lab characterization. Recent deep-learning approaches to protein prediction have shown that pre-training on unlabeled data can yield…

Machine Learning · Computer Science 2020-12-02 Pascal Sturmfels , Jesse Vig , Ali Madani , Nazneen Fatema Rajani

Alignment-based sequence similarity searches, while accurate for some type of sequences, can produce incorrect results when used on more divergent but functionally related sequences that have undergone the sequence rearrangements observed…

Genomics · Quantitative Biology 2015-01-21 Ivan Borozan , Stuart Watt , Vincent Ferretti

Breast cancer is the second leading cause for death among women and it is diagnosed with the help of mammograms. Oncologists are miserably failed in identifying the micro calcification at the early stage with the help of the mammogram…

Computer Vision and Pattern Recognition · Computer Science 2012-05-25 K. Thangavel , R. Roselin

Predicting the structure of multi-protein complexes is a grand challenge in biochemistry, with major implications for basic science and drug discovery. Computational structure prediction methods generally leverage pre-defined structural…

Biomolecules · Quantitative Biology 2021-01-26 Stephan Eismann , Raphael J. L. Townshend , Nathaniel Thomas , Milind Jagota , Bowen Jing , Ron O. Dror

Exact structured inference with neural network scoring functions is computationally challenging but several methods have been proposed for approximating inference. One approach is to perform gradient descent with respect to the output…

Computation and Language · Computer Science 2019-07-09 Lifu Tu , Kevin Gimpel

An ensemble based approach for dealing with missing data, without predicting or imputing the missing values is proposed. This technique is suitable for online operations of neural networks and as a result, is used for online condition…

Artificial Intelligence · Computer Science 2007-05-23 F. V. Nelwamondo , T. Marwala

Structure based ligand discovery is one of the most successful approaches for augmenting the drug discovery process. Currently, there is a notable shift towards machine learning (ML) methodologies to aid such procedures. Deep learning has…

Machine Learning · Statistics 2018-06-12 Marta M. Stepniewska-Dziubinska , Piotr Zielenkiewicz , Pawel Siedlecki
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