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In data-rich domains such as vision, language, and speech, deep learning prevails to deliver high-performance task-specific models and can even learn general task-agnostic representations for efficient finetuning to downstream tasks.…

Machine Learning · Computer Science 2023-12-07 Pin-Yu Chen

This paper demonstrates that language models are strong structure-based protein designers. We present LM-Design, a generic approach to reprogramming sequence-based protein language models (pLMs), that have learned massive sequential…

Machine Learning · Computer Science 2023-02-10 Zaixiang Zheng , Yifan Deng , Dongyu Xue , Yi Zhou , Fei YE , Quanquan Gu

Antibodies offer great potential for the treatment of various diseases. However, the discovery of therapeutic antibodies through traditional wet lab methods is expensive and time-consuming. The use of generative models in designing…

Protein sequence design, determined by amino acid sequences, are essential to protein engineering problems in drug discovery. Prior approaches have resorted to evolutionary strategies or Monte-Carlo methods for protein design, but often…

A pivotal area of research in antibody engineering is to find effective modifications that enhance antibody-antigen binding affinity. Traditional wet-lab experiments assess mutants in a costly and time-consuming manner. Emerging deep…

Quantitative Methods · Quantitative Biology 2025-05-28 Chen Liu , Mingchen Li , Yang Tan , Wenrui Gou , Guisheng Fan , Bingxin Zhou

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 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

Recent advancements in protein design have leveraged diffusion models to generate structural scaffolds, followed by a process known as protein inverse folding, which involves sequence inference on these scaffolds. However, these…

Biomolecules · Quantitative Biology 2025-02-27 Xingyi Zhang , Kun Xie , Ningqiao Huang , Wei Liu , Peilin Zhao , Sibo Wang , Kangfei Zhao , Biaobin Jiang

We consider controllable DNA sequence design, where sequences are generated by conditioning on specific biological properties. While language models (LMs) such as GPT and BERT have achieved remarkable success in natural language generation,…

Machine Learning · Computer Science 2025-12-10 Xingyu Su , Xiner Li , Yuchao Lin , Ziqian Xie , Degui Zhi , Shuiwang Ji

Pretrained language models (PLMs) are today the primary model for natural language processing. Despite their impressive downstream performance, it can be difficult to apply PLMs to new languages, a barrier to making their capabilities…

Computation and Language · Computer Science 2024-01-15 Yihong Chen , Kelly Marchisio , Roberta Raileanu , David Ifeoluwa Adelani , Pontus Stenetorp , Sebastian Riedel , Mikel Artetxe

The anti-cancer immune response relies on the bindings between T-cell receptors (TCRs) and antigens, which elicits adaptive immunity to eliminate tumor cells. This ability of the immune system to respond to novel various neoantigens arises…

Quantitative Methods · Quantitative Biology 2025-11-11 Xing Fang , Chenpeng Yu , Shiye Tian , Hui Liu

Equivariant graph neural network (GNN) methods for antibody complementarity-determining region (CDR) design achieve the highest sequence recovery but suffer from severe vocabulary collapse. The current best GNN methods over-predict very few…

Machine Learning · Computer Science 2026-05-21 Mansoor Ahmed , Sujin Lee , Umar Khayaz , Murray Patterson

Large Language models (LLMs) have emerged as powerful tools for addressing challenges across diverse domains. Notably, recent studies have demonstrated that large language models significantly enhance the efficiency of biomolecular analysis…

Computation and Language · Computer Science 2025-03-07 Jiyue Jiang , Zikang Wang , Yuheng Shan , Heyan Chai , Jiayi Li , Zixian Ma , Xinrui Zhang , Yu Li

Large language models (LLMs) have shown strong ability in generating rich representations across domains such as natural language processing and generation, computer vision, and multimodal learning. However, their application in biomedical…

Genomics · Quantitative Biology 2025-09-30 Luxuan Zhang , Douglas Jiang , Qinglong Wang , Haoqi Sun , Feng Tian

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

Less than 1% of protein sequences are structurally and functionally annotated. Natural Language Processing (NLP) community has recently embraced self-supervised learning as a powerful approach to learn representations from unlabeled text,…

Biomolecules · Quantitative Biology 2020-12-08 Modestas Filipavicius , Matteo Manica , Joris Cadow , Maria Rodriguez Martinez

Current protein language models (pLMs) predominantly focus on single-chain protein sequences and often have not accounted for constraints on generative design imposed by protein-protein interactions. To address this gap, we present paired…

Biomolecules · Quantitative Biology 2023-11-22 Simon K. S. Chu , Kathy Y. Wei

Therapeutic antibody candidates often require extensive engineering to improve key functional and developability properties before clinical development. This can be achieved through iterative design, where starting molecules are optimized…

Machine Learning · Computer Science 2025-09-23 Aniruddh Raghu , Sebastian Ober , Maxwell Kazman , Hunter Elliott

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

Computational biology and bioinformatics provide vast data gold-mines from protein sequences, ideal for Language Models taken from NLP. These LMs reach for new prediction frontiers at low inference costs. Here, we trained two…