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An accurate binding affinity prediction between T-cell receptors and epitopes contributes decisively to develop successful immunotherapy strategies. Some state-of-the-art computational methods implement deep learning techniques by…

Machine Learning · Computer Science 2024-01-18 Etienne Goffinet , Raghvendra Mall , Ankita Singh , Rahul Kaushik , Filippo Castiglione

Researching the specificity of TCR contributes to the development of immunotherapy and provides new opportunities and strategies for personalized cancer immunotherapy. Therefore, we established a TCR generative specificity detection…

Quantitative Methods · Quantitative Biology 2024-07-30 Tengyao Tu , Wei Zeng , Kun Zhao , Zhenyu Zhang

Understanding how protein mutations affect protein-nucleic acid binding is critical for unraveling disease mechanisms and advancing therapies. Current experimental approaches are laborious, and computational methods remain limited in…

Quantitative Methods · Quantitative Biology 2025-05-30 Xiang Liu , Junjie Wee , Guo-Wei Wei

T cells are a critical component of the adaptive immune system, playing a role in infectious disease, autoimmunity, and cancer. T cell function is mediated by the T cell receptor (TCR) protein, a highly diverse receptor targeting specific…

Machine Learning · Computer Science 2026-03-31 Marco Garcia Noceda , Matthew T Noakes , Andrew FigPope , Daniel E Mattox , Bryan Howie , Harlan Robins

T-cell receptor (TCR) interactions with antigenic peptides underpin adaptive immunity and are pivotal for personalized immunotherapy and vaccine development. Despite recent progress, computational modeling of TCR-peptide specificity remains…

Cell Behavior · Quantitative Biology 2026-05-07 Yiming Wang , Weiyu Xiao , Jiangbin Zheng , Stan Z. Li

Predicting clinical outcomes to anti-cancer drugs on a personalized basis is challenging in cancer treatment due to the heterogeneity of tumors. Traditional computational efforts have been made to model the effect of drug response on…

Machine Learning · Computer Science 2022-07-12 Jie Gao , Jing Hu , Wanqing Sun , Yili Shen , Xiaonan Zhang , Xiaomin Fang , Fan Wang , Guodong Zhao

Protein mutations can significantly influence protein solubility, which results in altered protein functions and leads to various diseases. Despite of tremendous effort, machine learning prediction of protein solubility changes upon…

Biomolecules · Quantitative Biology 2023-11-06 JunJie Wee , Jiahui Chen , Kelin Xia , Guo-Wei Wei

It has been verified that only a small fraction of the neoantigens presented by MHC class I molecules on the cell surface can elicit T cells. The limitation can be attributed to the binding specificity of T cell receptor (TCR) to…

Quantitative Methods · Quantitative Biology 2022-06-24 Yiming Fang , Xuejun Liu , Hui Liu

The emergence of Pre-trained Language Models (PLMs) has achieved tremendous success in the field of Natural Language Processing (NLP) by learning universal representations on large corpora in a self-supervised manner. The pre-trained models…

Information Retrieval · Computer Science 2023-09-14 Peng Liu , Lemei Zhang , Jon Atle Gulla

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…

Protein language models (PLMs) have revolutionised computational biology through their ability to generate powerful sequence representations for diverse prediction tasks. However, their black-box nature limits biological interpretation and…

Biomolecules · Quantitative Biology 2025-04-11 Jan van Eck , Dea Gogishvili , Wilson Silva , Sanne Abeln

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…

Proteins, essential to biological systems, perform functions intricately linked to their three-dimensional structures. Understanding the relationship between protein structures and their amino acid sequences remains a core challenge in…

Quantitative Methods · Quantitative Biology 2024-11-04 Liang He , Peiran Jin , Yaosen Min , Shufang Xie , Lijun Wu , Tao Qin , Xiaozhuan Liang , Kaiyuan Gao , Yuliang Jiang , Tie-Yan Liu

Deep neural-network-based language models (LMs) are increasingly applied to large-scale protein sequence data to predict protein function. However, being largely black-box models and thus challenging to interpret, current protein LM…

Quantitative Methods · Quantitative Biology 2024-08-06 Mai Ha Vu , Rahmad Akbar , Philippe A. Robert , Bartlomiej Swiatczak , Victor Greiff , Geir Kjetil Sandve , Dag Trygve Truslew Haug

In recent times, Transformer-based language models are making quite an impact in the field of natural language processing. As relevant parallels can be drawn between biological sequences and natural languages, the models used in NLP can be…

Computation and Language · Computer Science 2025-12-25 Nimisha Ghosh , Daniele Santoni , Indrajit Saha , Giovanni Felici

Language modeling studies the probability distributions over strings of texts. It is one of the most fundamental tasks in natural language processing (NLP). It has been widely used in text generation, speech recognition, machine…

Computation and Language · Computer Science 2024-07-18 Chengwei Wei , Yun-Cheng Wang , Bin Wang , C. -C. Jay Kuo

Modern Protein Language Models (PLMs) apply transformer-based model architectures from natural language processing to biological sequences, predicting a variety of protein functions and properties. However, protein language has key…

Machine Learning · Computer Science 2026-02-25 Anna Hart , Chi Han , Jeonghwan Kim , Huimin Zhao , Heng Ji

Chimeric Antigen Receptor (CAR) T cell therapy has transformed immunotherapy for resistant cancers, yet it faces major limitations such as lack of persistence, toxicity, exhaustion, and antigen-negative relapse. Enhancing CAR T cells with…

Cell Behavior · Quantitative Biology 2025-11-07 Lucas E Sant'Anna , Rohita Roy , Janella C Schwab , Julian I Perez , Michaëlle N Mayalu

Physicochemically informed biological sequence generation has the potential to accelerate computer-aided cellular therapy, yet current models fail to \emph{jointly} ensure novelty, diversity, and biophysical plausibility when designing…

Computational Engineering, Finance, and Science · Computer Science 2025-10-08 Jiahao Ma , Hongzong Li , Ye-Fan Hu , Jian-Dong Huang

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