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Recent computational advances in the accurate prediction of protein three-dimensional (3D) structures from amino acid sequences now present a unique opportunity to decipher the interrelationships between proteins. This task entails--but is…

Biomolecules · Quantitative Biology 2020-05-19 Menuka Jaiswal , Saad Saleem , Yonghyeon Kweon , Eli J Draizen , Stella Veretnik , Cameron Mura , Philip E. Bourne

Protein representation learning is critical in various tasks in biology, such as drug design and protein structure or function prediction, which has primarily benefited from protein language models and graph neural networks. These models…

Biomolecules · Quantitative Biology 2024-02-16 Bozhen Hu , Zelin Zang , Cheng Tan , Stan Z. Li

The development of single-cell and spatial transcriptomics has revolutionized our capacity to investigate cellular properties, functions, and interactions in both cellular and spatial contexts. However, the analysis of single-cell and…

Genomics · Quantitative Biology 2024-12-09 Shuang Ge , Shuqing Sun , Huan Xu , Qiang Cheng , Zhixiang Ren

The swift advancement of single-cell RNA sequencing (scRNA-seq) technologies enables the investigation of cellular-level tissue heterogeneity. Cell annotation significantly contributes to the extensive downstream analysis of scRNA-seq data.…

Machine Learning · Computer Science 2024-11-28 Huifa Li , Jie Fu , Xinpeng Ling , Zhiyu Sun , Kuncan Wang , Zhili Chen

In this work we set out to find a method to classify protein structures using a Deep Learning methodology. Our Artificial Intelligence has been trained to recognize complex biomolecule structures extrapolated from the Protein Data Bank…

Machine Learning · Computer Science 2021-11-04 Damiano Perri , Marco Simonetti , Andrea Lombardi , Noelia Faginas-Lago , Osvaldo Gervasi

Proteins inherently possess a consistent sequence-structure duality. The abundance of protein sequence data, which can be readily represented as discrete tokens, has driven fruitful developments in protein language models (pLMs). A key…

Computational Engineering, Finance, and Science · Computer Science 2026-05-29 Yi Zhou , Haohao Qu , Yunqing Liu , Shanru Lin , Le Song , Wenqi Fan

AI-based protein structure prediction pipelines, such as AlphaFold2, have achieved near-experimental accuracy. These advanced pipelines mainly rely on Multiple Sequence Alignments (MSAs) as inputs to learn the co-evolution information from…

Biomolecules · Quantitative Biology 2023-10-19 Xiaomin Fang , Fan Wang , Lihang Liu , Jingzhou He , Dayong Lin , Yingfei Xiang , Xiaonan Zhang , Hua Wu , Hui Li , Le Song

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

Standard Transformer architectures rely heavily on dense linear transformations, treating feature projection as a monolithic, full-rank operation. We argue that this formulation is inefficient and lacks the structural inductive bias…

Machine Learning · Computer Science 2026-02-10 Vladimer Khasia

Understanding the structure of a protein complex is crucial indetermining its function. However, retrieving accurate 3D structures from microscopy images is highly challenging, particularly as many imaging modalities are two-dimensional.…

Quantitative Methods · Quantitative Biology 2021-10-18 Benjamin J. Blundell , Christian Sieben , Suliana Manley , Ed Rosten , QueeLim Ch'ng , Susan Cox

We investigate whether synthetic images generated by diffusion models can enhance multi-label classification of protein subcellular localization. Specifically, we implement a simplified class-conditional denoising diffusion probabilistic…

Computer Vision and Pattern Recognition · Computer Science 2025-05-30 Sylvey Lin , Zhi-Yi Cao

Computer-aided histopathological image analysis for cancer detection is a major research challenge in the medical domain. Automatic detection and classification of nuclei for cancer diagnosis impose a lot of challenges in developing state…

Computer Vision and Pattern Recognition · Computer Science 2022-02-22 Suvidha Tripathi , Satish Kumar Singh

Label-free cell classification is advantageous for supplying pristine cells for further use or examination, yet existing techniques frequently fall short in terms of specificity and speed. In this study, we address these limitations through…

Image and Video Processing · Electrical Eng. & Systems 2025-02-25 Khayrul Islam , Ratul Paul , Shen Wang , Yuwen Zhao , Partho Adhikary , Qiying Li , Xiaochen Qin , Yaling Liu

Accurate prediction of protein-ligand binding affinity remains a central challenge in structure-based drug discovery. The effectiveness of machine learning models critically depends on the quality of molecular descriptors, for which…

Biomolecules · Quantitative Biology 2026-03-24 Jian Liu , Hongsong Feng

Selecting the most appropriate data examples to present a deep neural network (DNN) at different stages of training is an unsolved challenge. Though practitioners typically ignore this problem, a non-trivial data scheduling method may…

Machine Learning · Computer Science 2018-07-25 Vithursan Thangarasa , Graham W. Taylor

Deep neural networks (DNNs) have rapidly become a \textit{de facto} choice for medical image understanding tasks. However, DNNs are notoriously fragile to the class imbalance in image classification. We further point out that such imbalance…

Computer Vision and Pattern Recognition · Computer Science 2022-12-07 Ajay Jaiswal , Tianlong Chen , Justin F. Rousseau , Yifan Peng , Ying Ding , Zhangyang Wang

Understanding how protein mutations affect protein-nucleic acid binding is critical for unraveling disease mechanisms and advancing therapies. Current experimental approaches are laborious, and computational methods remain limited in…

Quantitative Methods · Quantitative Biology 2025-05-30 Xiang Liu , Junjie Wee , Guo-Wei Wei

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

HoPLLS (Hierarchy of protein loop-lock structures) (http://leah.haifa.ac.il/~skogan/Apache/mydata1/main.html) is a web server that identifies closed loops - a structural basis for protein domain hierarchy. The server is based on the…

Chemical Physics · Physics 2013-03-28 Simon Kogan , Zakharia Frenkel , Oleg Kupervasser , Zeev Volkovich

This dissertation explores the application of machine learning in molecular biology, focusing on gene expression regulation and cellular behavior at the single-cell level. Using modern neural networks, the research addresses key challenges…

Quantitative Methods · Quantitative Biology 2024-10-01 Yongjian Yang