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T cell receptor (TCR) recognition of peptide-MHC (pMHC) complexes is a central component of adaptive immunity, with implications for vaccine design, cancer immunotherapy, and autoimmune disease. While recent advances in machine learning…

Quantitative Methods · Quantitative Biology 2026-03-09 Jiarui Li , Zixiang Yin , Zhengming Ding , Samuel J. Landry , Ramgopal R. Mettu

We are frequently faced with a large collection of antibodies, and want to select those with highest affinity for their cognate antigen. When developing a first-line therapeutic for a novel pathogen, for instance, we might look for such…

Populations and Evolution · Quantitative Biology 2021-01-27 Duncan K. Ralph , Frederick A. Matsen

Deep learning is playing a vital role in every field which involves data. It has emerged as a strong and efficient framework that can be applied to a broad spectrum of complex learning problems which were difficult to solve using…

Biomolecules · Quantitative Biology 2022-09-23 Faisal Ghaffar , Sarwar Khan , Gaddisa O. , Chen Yu-jhen

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

Artificial neural network (ANN) is a supervised learning algorithm, where parameters are learned by several back-and-forth iterations of passing the inputs through the network, comparing the output with the expected labels, and correcting…

Cryptography and Security · Computer Science 2021-10-13 Mohammad Sadeq Dousti

Cancer is a complex disease characterized by uncontrolled cell growth. T cell receptors (TCRs), crucial proteins in the immune system, play a key role in recognizing antigens, including those associated with cancer. Recent advancements in…

Machine Learning · Computer Science 2025-06-12 Taslim Murad , Prakash Chourasia , Sarwan Ali , Imdad Ullah Khan , Murray Patterson

Predicting compound-protein affinity is critical for accelerating drug discovery. Recent progress made by machine learning focuses on accuracy but leaves much to be desired for interpretability. Through molecular contacts underlying…

Biomolecules · Quantitative Biology 2020-01-01 Mostafa Karimi , Di Wu , Zhangyang Wang , Yang Shen

Biological systems have evolved to amazingly complex states, yet we do not understand in general how evolution operates to generate increasing genetic and functional complexity. Molecular recognition sites are short genome segments or…

Populations and Evolution · Quantitative Biology 2025-01-06 Tom Röschinger , Roberto Morán Tovar , Simone Pompei , Michael Lässig

Artificial neural networks (ANNs) are at the core of most Deep learning (DL) algorithms that successfully tackle complex problems like image recognition, autonomous driving, and natural language processing. However, unlike biological brains…

Neural and Evolutionary Computing · Computer Science 2024-09-16 Spyridon Chavlis , Panayiota Poirazi

In this work, we use artificial neural networks (ANNs) to recognize the material composition, sizes of nanoparticles and their concentrations in different media with high accuracy, solely from the absorbance spectrum of a macroscopic…

In recent years, there has been an explosion of research on the application of deep learning to the prediction of various peptide properties, due to the significant development and market potential of peptides. Molecular dynamics has…

Biomolecules · Quantitative Biology 2023-07-19 Zihan Liu , Jiaqi Wang , Yun Luo , Shuang Zhao , Wenbin Li , Stan Z. Li

Determination of binding affinity of proteins in the formation of protein complexes requires sophisticated, expensive and time-consuming experimentation which can be replaced with computational methods. Most computational prediction…

Quantitative Methods · Quantitative Biology 2020-12-14 Wajid Arshad Abbasi , Fahad Ul Hassan , Adiba Yaseen , Fayyaz Ul Amir Afsar Minhas

Antimicrobial peptides (AMPs) emerge as promising agents against antimicrobial resistance, providing an alternative to conventional antibiotics. Artificial intelligence (AI) revolutionized AMP discovery through both discrimination and…

Biomolecules · Quantitative Biology 2023-08-23 Paulina Szymczak , Ewa Szczurek

Face detection is one of the most relevant applications of image processing and biometric systems. Artificial neural networks (ANN) have been used in the field of image processing and pattern recognition. There is lack of literature surveys…

Computer Vision and Pattern Recognition · Computer Science 2014-04-07 Omaima N. A. AL-Allaf

The goal of protein representation learning is to extract knowledge from protein databases that can be applied to various protein-related downstream tasks. Although protein sequence, structure, and function are the three key modalities for…

Biomolecules · Quantitative Biology 2024-05-14 Eunji Ko , Seul Lee , Minseon Kim , Dongki Kim

Immunology is the emerging research area which deals with the study of the immune system in any living organism. It is modelled through various computational and mathematical models to deal with the problem facing while to boost the immune…

Cell Behavior · Quantitative Biology 2019-06-21 Gajendra Pratap Singh , Madhuri Jha

Diverse T and B cell repertoires play an important role in mounting effective immune responses against a wide range of pathogens and malignant cells. The number of unique T and B cell clones is characterized by T and B cell receptors (TCRs…

Quantitative Methods · Quantitative Biology 2026-05-12 Lucas Böttcher , Sascha Wald , Tom Chou

Predicting ATP-Protein Binding sites in genes is of great significance in the field of Biology and Medicine. The majority of research in this field has been conducted through time- and resource-intensive 'wet experiments' in laboratories.…

Biomolecules · Quantitative Biology 2024-02-06 Shreyas V , Swati Agarwal

Inferring the structural properties of a protein from its amino acid sequence is a challenging yet important problem in biology. Structures are not known for the vast majority of protein sequences, but structure is critical for…

Machine Learning · Computer Science 2019-10-17 Tristan Bepler , Bonnie Berger

Adversarial examples, designed to trick Artificial Neural Networks (ANNs) into producing wrong outputs, highlight vulnerabilities in these models. Exploring these weaknesses is crucial for developing defenses, and so, we propose a method to…

Machine Learning · Computer Science 2024-06-21 Inês Valentim , Nuno Antunes , Nuno Lourenço