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Proteins perform essential biological functions, and accurate classification of their sequences is critical for understanding structure-function relationships, enzyme mechanisms, and molecular interactions. This study presents a deep…

Quantitative Methods · Quantitative Biology 2025-11-19 Pratik Chakraborty , Aryan Bhargava

Understanding the relationships between protein sequence, structure and function is a long-standing biological challenge with manifold implications from drug design to our understanding of evolution. Recently, protein language models have…

Quantitative Methods · Quantitative Biology 2024-01-29 Dexiong Chen , Philip Hartout , Paolo Pellizzoni , Carlos Oliver , Karsten Borgwardt

After AlphaFold won the Nobel Prize, protein prediction with deep learning once again became a hot topic. We comprehensively explore advanced deep learning methods applied to protein structure prediction and design. It begins by examining…

A central challenge in the study of protein evolution is the identification of historic amino acid sequence changes responsible for creating novel functions observed in present-day proteins. To address this problem, we developed a new…

Genomics · Quantitative Biology 2014-06-13 Victor Hanson-Smith , Christopher Baker , Alexander Johnson

Deep learning is catalyzing a scientific revolution fueled by big data, accessible toolkits, and powerful computational resources, impacting many fields including protein structural modeling. Protein structural modeling, such as predicting…

Biomolecules · Quantitative Biology 2020-07-17 Wenhao Gao , Sai Pooja Mahajan , Jeremias Sulam , Jeffrey J. Gray

Improving the ability to predict protein function can potentially facilitate research in the fields of drug discovery and precision medicine. Technically, the properties of proteins are directly or indirectly reflected in their sequence and…

Biomolecules · Quantitative Biology 2024-11-19 Runze Ma , Chengxin He , Huiru Zheng , Xinye Wang , Haiying Wang , Yidan Zhang , Lei Duan

Proteins are fundamental biological entities that play a key role in life activities. The amino acid sequences of proteins can be folded into stable 3D structures in the real physicochemical world, forming a special kind of…

Machine Learning · Computer Science 2023-01-04 Lirong Wu , Yufei Huang , Haitao Lin , Stan Z. Li

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein function or structure. Existing approaches usually pretrain protein language models on a large number of unlabeled amino acid…

Machine Learning · Computer Science 2023-01-31 Zuobai Zhang , Minghao Xu , Arian Jamasb , Vijil Chenthamarakshan , Aurelie Lozano , Payel Das , Jian Tang

Protein function prediction is currently achieved by encoding its sequence or structure, where the sequence-to-function transcendence and high-quality structural data scarcity lead to obvious performance bottlenecks. Protein domains are…

Biomolecules · Quantitative Biology 2024-12-03 Mingqing Wang , Zhiwei Nie , Yonghong He , Athanasios V. Vasilakos , Zhixiang Ren

Deep neural networks such as AlphaFold and RoseTTAFold predict remarkably accurate structures of proteins compared to other algorithmic approaches. It is known that biologically small perturbations in the protein sequence do not lead to…

Biomolecules · Quantitative Biology 2021-09-21 Sumit Kumar Jha , Arvind Ramanathan , Rickard Ewetz , Alvaro Velasquez , Susmit Jha

Directed evolution plays an indispensable role in protein engineering that revises existing protein sequences to attain new or enhanced functions. Accurately predicting the effects of protein variants necessitates an in-depth understanding…

Quantitative Methods · Quantitative Biology 2023-06-09 Yang Tan , Bingxin Zhou , Yuanhong Jiang , Yu Guang Wang , Liang Hong

Proteins are macromolecules responsible for essential functions in almost all living organisms. Designing reasonable proteins with desired functions is crucial. A protein's sequence and structure are strongly correlated and they together…

Machine Learning · Computer Science 2024-01-10 Zhenqiao Song , Yunlong Zhao , Wenxian Shi , Yang Yang , Lei Li

Effective representations of protein sequences are widely recognized as a cornerstone of machine learning-based protein design. Yet, protein bioengineering poses unique challenges for sequence representation, as experimental datasets…

Quantitative Methods · Quantitative Biology 2026-04-07 Ana F. Rodrigues , Lucas Ferraz , Laura Balbi , Pedro Giesteira Cotovio , Catia Pesquita

The sequence of amino acids in a protein is believed to determine its native state structure, which in turn is related to the functionality of the protein. In addition, information pertaining to evolutionary relationships is contained in…

Quantitative Methods · Quantitative Biology 2008-06-17 Kyung Dae Ko , Yoojin Hong , Gue Su Chang , Gaurav Bhardwaj , Damian B. van Rossum , Randen L. Patterson

Proteins are essential components of all living organisms and play a critical role in cellular survival. They have a broad range of applications, from clinical treatments to material engineering. This versatility has spurred the development…

Applications · Statistics 2025-03-28 Chenyu Ren , Daihai He , Jian Huang

Pre-trained models have been successful in many protein engineering tasks. Most notably, sequence-based models have achieved state-of-the-art performance on protein fitness prediction while structure-based models have been used…

Machine Learning · Computer Science 2023-07-25 Antonia Boca , Simon Mathis

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein functions. Recent sequence representation learning methods based on Protein Language Models (PLMs) excel in sequence-based…

Quantitative Methods · Quantitative Biology 2023-10-19 Zuobai Zhang , Chuanrui Wang , Minghao Xu , Vijil Chenthamarakshan , Aurélie Lozano , Payel Das , Jian Tang

Proteins are the major building blocks of life, and actuators of almost all chemical and biophysical events in living organisms. Their native structures in turn enable their biological functions which have a fundamental role in drug design.…

Multimodal protein features play a crucial role in protein function prediction. However, these features encompass a wide range of information, ranging from structural data and sequence features to protein attributes and interaction…

Machine Learning · Computer Science 2025-11-07 Xiaoling Luo , Peng Chen , Chengliang Liu , Xiaopeng Jin , Jie Wen , Yumeng Liu , Junsong Wang

Motivation Protein fold recognition is an important problem in structural bioinformatics. Almost all traditional fold recognition methods use sequence (homology) comparison to indirectly predict the fold of a tar get protein based on the…

Machine Learning · Computer Science 2017-06-06 Jie Hou , Badri Adhikari , Jianlin Cheng