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Antibodies safeguard our health through their precise and potent binding to specific antigens, demonstrating promising therapeutic efficacy in the treatment of numerous diseases, including COVID-19. Recent advancements in biomedical…

Machine Learning · Computer Science 2024-11-26 Mingze Yin , Hanjing Zhou , Jialu Wu , Yiheng Zhu , Yuxuan Zhan , Zitai Kong , Hongxia Xu , Chang-Yu Hsieh , Jintai Chen , Tingjun Hou , Jian Wu

In the field of antibody engineering, an essential task is to design a novel antibody whose paratopes bind to a specific antigen with correct epitopes. Understanding antibody structure and its paratope can facilitate a mechanistic…

Quantitative Methods · Quantitative Biology 2023-05-08 Yining Wang , Xumeng Gong , Shaochuan Li , Bing Yang , YiWu Sun , Chuan Shi , Yangang Wang , Cheng Yang , Hui Li , Le Song

The design and optimization of antibodies requires an intricate balance across multiple properties. Protein inverse folding models, capable of generating diverse sequences folding into the same structure, are promising tools for maintaining…

Antibodies play a central role in the immune response by specifically recognizing and neutralizing antigens, and therapeutic antibodies have become major drugs for cancer and autoimmune diseases. However, their discovery still relies on…

Quantitative Methods · Quantitative Biology 2026-05-29 Xiao Luo

Current antibody language models are limited by their use of unpaired antibody sequence data and the biases in publicly available antibody sequence datasets, which are skewed toward antibodies against a relatively small number of pathogens.…

Biomolecules · Quantitative Biology 2023-11-08 Sarah M. Burbach , Bryan Briney

Modern therapeutic antibody design often involves composing multi-part assemblages of individual functional domains, each of which may be derived from a different source or engineered independently. While these complex formats can expand…

Machine Learning · Computer Science 2025-09-25 Jiayi Xin , Aniruddh Raghu , Nick Bhattacharya , Adam Carr , Melanie Montgomery , Hunter Elliott

The accurate prediction of antigen-antibody structures is essential for advancing immunology and therapeutic development, as it helps elucidate molecular interactions that underlie immune responses. Despite recent progress with deep…

Biomolecules · Quantitative Biology 2024-12-16 Jie Gao , Jing Hu , Lihang Liu , Yang Xue , Kunrui Zhu , Xiaonan Zhang , Xiaomin Fang

Large language models applied to vast biological datasets have the potential to transform biology by uncovering disease mechanisms and accelerating drug development. However, current models are often siloed, trained separately on…

Identifying drug-target interactions is essential for developing effective therapeutics. Binding affinity quantifies these interactions, and traditional approaches rely on computationally intensive 3D structural data. In contrast, language…

Quantitative Methods · Quantitative Biology 2024-11-08 Radheesh Sharma Meda , Amir Barati Farimani

Antibody-facilitated immune responses are central to the body's defense against pathogens, viruses, and other foreign invaders. The ability of antibodies to specifically bind and neutralize antigens is vital for maintaining immunity. Over…

Machine Learning · Computer Science 2025-06-12 Delower Hossain , Ehsan Saghapour , Kevin Song , Jake Y. Chen

Allergens, typically proteins capable of triggering adverse immune responses, represent a significant public health challenge. To accurately identify allergen proteins, we introduce Applm (Allergen Prediction with Protein Language Models),…

Nanobodies -- single-domain antibody fragments derived from camelid heavy-chain-only antibodies -- exhibit unique advantages such as compact size, high stability, and strong binding affinity, making them valuable tools in therapeutics and…

Machine Learning · Computer Science 2025-07-29 Yiming Zhang , Koji Tsuda

Large language models (LLMs) have significantly advanced protein representation learning. However, their capacity to interpret and design antibodies through natural language remains limited. To address this challenge, we present…

Quantitative Methods · Quantitative Biology 2026-05-21 Ling Luo , Wenbin Jiang , Hongyuan Chang , Xinkang Wang , Xushi Zhang , Yueting Xiong , Mengsha Tong , Rongshan Yu

Predicting the binding free energy between antibodies and antigens is a key challenge in structure-aware biomolecular modeling, with direct implications for antibody design. Most existing methods either rely solely on sequence embeddings or…

Biomolecules · Quantitative Biology 2025-08-28 Ciyuan Yu , Hongzong Li , Jiahao Ma , Shiqin Tang , Ye-Fan Hu , Jian-Dong Huang

Antibodies are versatile proteins that can bind to pathogens and provide effective protection for human body. Recently, deep learning-based computational antibody design has attracted popular attention since it automatically mines the…

Biomolecules · Quantitative Biology 2022-11-18 Kaiyuan Gao , Lijun Wu , Jinhua Zhu , Tianbo Peng , Yingce Xia , Liang He , Shufang Xie , Tao Qin , Haiguang Liu , Kun He , Tie-Yan Liu

The specific region of an antibody responsible for binding to an antigen, known as the paratope, is essential for immune recognition. Accurate identification of this small yet critical region can accelerate the development of therapeutic…

Biomolecules · Quantitative Biology 2025-10-08 Gabriel Athènes , Adam Woolfe , Thierry Mora , Aleksandra M. Walczak

The adaptive immune response, largely mediated by B-cell receptors (BCRs), plays a crucial role for effective pathogen neutralization due to its diversity and antigen specificity. Designing BCRs de novo, or from scratch, has been…

Biomolecules · Quantitative Biology 2024-09-11 Desmond Kuan , Amir Barati Farimani

Antibodies are vital proteins offering robust protection for the human body from pathogens. The development of general protein and antibody-specific pre-trained language models both facilitate antibody prediction tasks. However, there have…

Computation and Language · Computer Science 2023-03-03 Danqing Wang , Fei Ye , Hao Zhou

Large-scale Protein Language Models (PLMs) have improved performance in protein prediction tasks, ranging from 3D structure prediction to various function predictions. In particular, AlphaFold, a ground-breaking AI system, could potentially…

Quantitative Methods · Quantitative Biology 2022-10-18 Mingyang Hu , Fajie Yuan , Kevin K. Yang , Fusong Ju , Jin Su , Hui Wang , Fei Yang , Qiuyang Ding

Recent advances in protein language models (PLMs) have demonstrated remarkable capabilities in understanding protein sequences. However, the extent to which different model architectures capture antibody-specific biological properties…

Machine Learning · Computer Science 2025-12-11 Mengren , Liu , Yixiang Zhang , Yiming , Zhang
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