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Proteins are essential for life, and their structure determines their function. The protein secondary structure is formed by the folding of the protein primary structure, and the protein tertiary structure is formed by the bending and…

Biomolecules · Quantitative Biology 2024-03-11 Yanlin Zhou , Kai Tan , Xinyu Shen , Zheng He , Haotian Zheng

Classification of proteins based on their structure provides a valuable resource for studying protein structure, function and evolutionary relationships. With the rapidly increasing number of known protein structures, manual and…

Computational Engineering, Finance, and Science · Computer Science 2009-07-14 Oktie Hassanzadeh

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

Current protein language models (PLMs) learn protein representations mainly based on their sequences, thereby well capturing co-evolutionary information, but they are unable to explicitly acquire protein functions, which is the end goal of…

Biomolecules · Quantitative Biology 2023-07-06 Minghao Xu , Xinyu Yuan , Santiago Miret , Jian Tang

Deep learning models are widely used across computer vision and other domains. When working on the model induction, selecting the right architecture for a given dataset often relies on repetitive trial-and-error procedures. This procedure…

Machine Learning · Computer Science 2026-01-06 Yen-Chia Chen , Hsing-Kuo Pao , Hanjuan Huang

Protein is linked to almost every life process. Therefore, analyzing the biological structure and property of protein sequences is critical to the exploration of life, as well as disease detection and drug discovery. Traditional protein…

Machine Learning · Computer Science 2021-12-08 Yijia Xiao , Jiezhong Qiu , Ziang Li , Chang-Yu Hsieh , Jie Tang

Proteins perform much of the work in living organisms, and consequently the development of efficient computational methods for protein representation is essential for advancing large-scale biological research. Most current approaches…

Quantitative Methods · Quantitative Biology 2023-06-09 Francesco Ceccarelli , Lorenzo Giusti , Sean B. Holden , Pietro Liò

Proteins are complex biomolecules that play a central role in various biological processes, making them critical targets for breakthroughs in molecular biology, medical research, and drug discovery. Deciphering their intricate, hierarchical…

Machine Learning · Computer Science 2025-05-09 Viet Thanh Duy Nguyen , Truong-Son Hy

Protein design is a fundamental challenge in biotechnology, aiming to design novel sequences with specific functions within the vast space of possible proteins. Recent advances in deep generative models have enabled function-based protein…

Machine Learning · Computer Science 2025-10-15 Nuowei Liu , Jiahao Kuang , Yanting Liu , Tao Ji , Changzhi Sun , Man Lan , Yuanbin Wu

Multi-modality pre-training paradigm that aligns protein sequences and biological descriptions has learned general protein representations and achieved promising performance in various downstream applications. However, these works were…

Machine Learning · Computer Science 2024-12-31 Hanjing Zhou , Mingze Yin , Wei Wu , Mingyang Li , Kun Fu , Jintai Chen , Jian Wu , Zheng Wang

Recent research in feature learning has been extended to sequence data, where each instance consists of a sequence of heterogeneous items with a variable length. However, in many real-world applications, the data exists in the form of…

Machine Learning · Computer Science 2022-01-25 Zhongfang Zhuang

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

A deep neural network based architecture was constructed to predict amino acid side chain conformation with unprecedented accuracy. Amino acid side chain conformation prediction is essential for protein homology modeling and protein design.…

Biomolecules · Quantitative Biology 2017-07-27 Ke Liu , Xiangyan Sun , Jun Ma , Zhenyu Zhou , Qilin Dong , Shengwen Peng , Junqiu Wu , Suocheng Tan , Günter Blobel , Jie Fan

Protein structures and functions are determined by a contiguous arrangement of amino acid sequences. Designing novel protein sequences and structures with desired geometry and functions is a complex task with large state spaces. Here we…

Chemical Physics · Physics 2022-09-01 Xeerak Agha , Nihang Fu , Jianjun Hu

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

Understanding the intricate interplay among sequence, structure, and function remains a fundamental challenge in proteomics. The sequence-structure-function paradigm posits that biological roles are governed by the tertiary geometric…

Biomolecules · Quantitative Biology 2026-05-14 Hongwang Xiao , Wenjun Lin , Xi Chen , Hui Wang , Kai Chen , Jiashan Li , Yuancheng Sun , Sicheng Dai , Boya Wu , Qiwei Ye

Proteins play a vital role in biological processes and are indispensable for living organisms. Accurate representation of proteins is crucial, especially in drug development. Recently, there has been a notable increase in interest in…

Biomolecules · Quantitative Biology 2026-05-28 Dan Kalifa , Uriel Singer , Kira Radinsky

The structure of a protein is crucial in determining its functionality, and is much more conserved than sequence during evolution. A key task in structural biology is to compare protein structures in order to determine evolutionary…

Methodology · Statistics 2019-11-06 Christopher Fallaize , Peter Green , Kanti Mardia , Stuart Barber

In recent years, machine learning has been proposed as a promising strategy to build accurate scoring functions for computational docking finalized to numerically empowered drug discovery. However, the latest studies have suggested that…

Quantitative Methods · Quantitative Biology 2023-02-17 F. Pellicani , D. Dal Ben , A. Perali , S. Pilati

Recent developments in deep learning-based methods demonstrated its potential to predict the 3D protein structures using inputs such as protein sequences, Cryo-Electron microscopy (Cryo-EM) images of proteins, etc. However, these methods…

Computer Vision and Pattern Recognition · Computer Science 2022-11-29 Jaydeep Rade , Soumik Sarkar , Anwesha Sarkar , Adarsh Krishnamurthy
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