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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

Machine Learning-guided solutions for protein learning tasks have made significant headway in recent years. However, success in scientific discovery tasks is limited by the accessibility of well-defined and labeled in-domain data. To tackle…

Machine Learning · Computer Science 2023-01-06 Ria Vinod , Pin-Yu Chen , Payel Das

Antibodies are versatile proteins that bind to pathogens like viruses and stimulate the adaptive immune system. The specificity of antibody binding is determined by complementarity-determining regions (CDRs) at the tips of these Y-shaped…

Biomolecules · Quantitative Biology 2022-01-31 Wengong Jin , Jeremy Wohlwend , Regina Barzilay , Tommi Jaakkola

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 proteins produced by the immune system that can identify and neutralise a wide variety of antigens with high specificity and affinity, and constitute the most successful class of biotherapeutics. With the advent of…

Biomolecules · Quantitative Biology 2024-03-27 Henry Kenlay , Frédéric A. Dreyer , Aleksandr Kovaltsuk , Dom Miketa , Douglas Pires , Charlotte M. Deane

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

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

Antibodies are crucial proteins produced by the immune system in response to foreign substances or antigens. The specificity of an antibody is determined by its complementarity-determining regions (CDRs), which are located in the variable…

Biomolecules · Quantitative Biology 2024-01-11 Cheng Tan , Zhangyang Gao , Lirong Wu , Jun Xia , Jiangbin Zheng , Xihong Yang , Yue Liu , Bozhen Hu , Stan Z. Li

In response to pathogens, the adaptive immune system generates specific antibodies that bind and neutralize foreign antigens. Understanding the composition of an individual's immune repertoire can provide insights into this process and…

Biomolecules · Quantitative Biology 2021-12-16 Jeffrey A. Ruffolo , Jeffrey J. Gray , Jeremias Sulam

Enzyme engineering enables the modification of wild-type proteins to meet industrial and research demands by enhancing catalytic activity, stability, binding affinities, and other properties. The emergence of deep learning methods for…

Computation and Language · Computer Science 2024-10-29 Yang Tan , Ruilin Wang , Banghao Wu , Liang Hong , Bingxin Zhou

With the rise of Transformers and Large Language Models (LLMs) in Chemistry and Biology, new avenues for the design and understanding of therapeutics have opened up to the scientific community. Protein sequences can be modeled as language…

Machine Learning · Computer Science 2023-11-01 Seongwon Kim , Parisa Mollaei , Akshay Antony , Rishikesh Magar , Amir Barati Farimani

We consider the problem of antibody sequence design given 3D structural information. Building on previous work, we propose a fine-tuned inverse folding model that is specifically optimised for antibody structures and outperforms generic…

Biomolecules · Quantitative Biology 2023-10-31 Frédéric A. Dreyer , Daniel Cutting , Constantin Schneider , Henry Kenlay , Charlotte M. Deane

Accurately measuring protein-RNA binding affinity is crucial in many biological processes and drug design. Previous computational methods for protein-RNA binding affinity prediction rely on either sequence or structure features, unable to…

Biomolecules · Quantitative Biology 2025-01-06 Rong Han , Xiaohong Liu , Tong Pan , Jing Xu , Xiaoyu Wang , Wuyang Lan , Zhenyu Li , Zixuan Wang , Jiangning Song , Guangyu Wang , Ting Chen

Antibody therapeutics are among the most successful modern medicines, yet computationally designing antibodies with desirable binding and developability properties remains challenging. While protein language models (pLMs) have emerged as…

Machine Learning · Computer Science 2026-05-11 Justin Sanders , Luca Giancardo , Lan Guo , Yue Zhao , Kemal Sonmez , Nina Cheng , Melih Yilmaz

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

Recent advancements in transfer learning have made it a promising approach for domain adaptation via transfer of learned representations. This is especially when relevant when alternate tasks have limited samples of well-defined and labeled…

Machine Learning · Computer Science 2021-01-07 Ria Vinod , Pin-Yu Chen , Payel Das

Large-scale pre-trained models such as CodeBERT, GraphCodeBERT have earned widespread attention from both academia and industry. Attributed to the superior ability in code representation, they have been further applied in multiple…

Software Engineering · Computer Science 2023-01-24 Shangqing Liu , Bozhi Wu , Xiaofei Xie , Guozhu Meng , Yang Liu

Unlocking the next generation of biotechnology and therapeutic innovation demands overcoming the inherent complexity and resource-intensity of conventional protein engineering methods. Recent GenAI-powered computational techniques often…

In this work, we propose a new parameter-efficient learning framework based on neural model reprogramming for cross-lingual speech recognition, which can \textbf{re-purpose} well-trained English automatic speech recognition (ASR) models to…

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
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