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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

Antibodies comprise the most versatile class of binding molecules, with numerous applications in biomedicine. Computational design of antibodies involves generating novel and diverse sequences, while maintaining structural consistency.…

Biomolecules · Quantitative Biology 2023-06-21 Igor Melnyk , Vijil Chenthamarakshan , Pin-Yu Chen , Payel Das , Amit Dhurandhar , Inkit Padhi , Devleena Das

Therapeutic antibody development has become an increasingly popular approach for drug development. To date, antibody therapeutics are largely developed using large scale experimental screens of antibody libraries containing hundreds of…

Quantitative Methods · Quantitative Biology 2022-10-07 Lin Li , Esther Gupta , John Spaeth , Leslie Shing , Tristan Bepler , Rajmonda Sulo Caceres

Over the past 40 years, the discovery and development of therapeutic antibodies to treat disease has become common practice. However, as therapeutic antibody constructs are becoming more sophisticated (e.g., multi-specifics), conventional…

Biomolecules · Quantitative Biology 2023-12-19 Leonard Wossnig , Norbert Furtmann , Andrew Buchanan , Sandeep Kumar , Victor Greiff

In recent decades, antibodies have emerged as indispensable therapeutics for combating diseases, particularly viral infections. However, their development has been hindered by limited structural information and labor-intensive engineering…

Biomolecules · Quantitative Biology 2023-09-01 Hongtai Jing , Zhengtao Gao , Sheng Xu , Tao Shen , Zhangzhi Peng , Shwai He , Tao You , Shuang Ye , Wei Lin , Siqi Sun

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

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

A plethora of protein language models have been released in recent years. Yet comparatively little work has addressed how to best sample from them to optimize desired biological properties. We fill this gap by proposing a flexible,…

Machine Learning · Computer Science 2026-05-08 Calvin McCarter , Nick Bhattacharya , Sebastian W. Ober , Hunter Elliott

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…

While deep generative models show promise for learning inverse protein folding directly from data, the lack of publicly available structure-sequence pairings limits their generalization. Previous improvements and data augmentation efforts…

Artificial Intelligence · Computer Science 2024-07-23 Jiangbin Zheng , Stan Z. Li

Antibodies, a prominent class of approved biologics, play a crucial role in detecting foreign antigens. The effectiveness of antigen neutralisation and elimination hinges upon the strength, sensitivity, and specificity of the…

Quantitative Methods · Quantitative Biology 2023-09-06 Bruna Moreira da Silva , David B. Ascher , Nicholas Geard , Douglas E. V. Pires

Protein mutations can have profound effects on biological function, making accurate prediction of property changes critical for drug discovery, protein engineering, and precision medicine. Current approaches rely on fine-tuning…

Machine Learning · Computer Science 2025-10-27 Srivathsan Badrinarayanan , Yue Su , Janghoon Ock , Alan Pham , Sanya Ahuja , Amir Barati Farimani

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

The application of machine learning in medicine and healthcare has led to the creation of numerous diagnostic and prognostic models. However, despite their success, current approaches generally issue predictions using data from a single…

Machine Learning · Computer Science 2025-05-13 Fergus Imrie , Stefan Denner , Lucas S. Brunschwig , Klaus Maier-Hein , Mihaela van der Schaar

Protein engineering is important for biomedical applications, but conventional approaches are often inefficient and resource-intensive. While deep learning (DL) models have shown promise, their training or implementation into protein…

Quantitative Methods · Quantitative Biology 2024-11-08 Yungeng Liu , Zan Chen , Yu Guang Wang , Yiqing Shen

Recent studies show that deep learning models achieve good performance on medical imaging tasks such as diagnosis prediction. Among the models, multimodality has been an emerging trend, integrating different forms of data such as chest…

Machine Learning · Computer Science 2022-02-10 Haodi Zhang , Chenyu Xu , Peirou Liang , Ke Duan , Hao Ren , Weibin Cheng , Kaishun Wu

Protein language models (PLMs) learn contextual representations from protein sequences and are profoundly impacting various scientific disciplines spanning protein design, drug discovery, and structural predictions. One particular research…

Quantitative Methods · Quantitative Biology 2024-02-07 Andreas Dounas , Tudor-Stefan Cotet , Alexander Yermanos

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

Recent advancements in Large Multimodal Models (LMMs) have attracted interest in their generalization capability with only a few samples in the prompt. This progress is particularly relevant to the medical domain, where the quality and…

Computation and Language · Computer Science 2024-05-06 Seonhee Cho , Choonghan Kim , Jiho Lee , Chetan Chilkunda , Sujin Choi , Joo Heung Yoon

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…

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