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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

Language model inversion seeks to recover hidden prompts using only language model outputs. This capability has implications for security and accountability in language model deployments, such as leaking private information from an…

Computation and Language · Computer Science 2025-12-12 Murtaza Nazir , Matthew Finlayson , John X. Morris , Xiang Ren , Swabha Swayamdipta

The advent of highly accurate protein structure prediction methods has fueled an exponential expansion of the protein structure database. Consequently, there is a rising demand for rapid and precise structural homolog search. Traditional…

Biomolecules · Quantitative Biology 2023-12-01 Yuan Liu , Hong-Bin Shen

Protein design has become a critical method in advancing significant potential for various applications such as drug development and enzyme engineering. However, protein design methods utilizing large language models with solely pretraining…

Artificial Intelligence · Computer Science 2024-12-06 Xiao-Yu Guo , Yi-Fan Li , Yuan Liu , Xiaoyong Pan , Hong-Bin Shen

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

Designing proteins that satisfy natural language functional requirements is a central goal in protein engineering. A straightforward baseline is to fine-tune generic instruction-tuned LLMs as direct text-to-sequence generators, but this is…

Quantitative Methods · Quantitative Biology 2026-04-21 Yutang Ge , Guojiang Zhao , Sihang Li , Zheng Cheng , Zifeng Zhao , Hanchen Xia , Guolin Ke , Linfeng Zhang , Zhifeng Gao , Yuguang Wang

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

An effective potential function is critical for protein structure prediction and folding simulation. Simplified protein models such as those requiring only $C_\alpha$ or backbone atoms are attractive because they enable efficient search of…

Biomolecules · Quantitative Biology 2007-05-23 Jinfeng Zhang , Rong Chen , Jie Liang

Protein sequences are abundant in repeating segments, both as exact copies and as approximate segments with mutations. These repeats are important for protein structure and function, motivating decades of algorithmic work on repeat…

Machine Learning · Computer Science 2026-05-26 Gal Pomerants , Yaniv Nikankin , Anja Reusch , Tomer Tsaban , Ora Schueler-Furman , Yonatan Belinkov

Reliable biomedical and clinical retrieval requires more than strong ranking performance: it requires a practical way to find systematic model failures and curate the training evidence needed to correct them. Late-interaction models such as…

Information Retrieval · Computer Science 2026-04-22 François Remy

Large language models (LLMs) have shown promise in various natural language processing tasks, including their application to proteomics data to classify protein fragments. In this study, we curated a limited mass spectrometry dataset with…

Quantitative Methods · Quantitative Biology 2025-02-28 Taylor A Phillips , Alejandro W. Huskey , Patrick T. Huskey , Seth L. Robia , Peter M. Kekenes-Huskey

Learning effective protein representations is critical in a variety of tasks in biology such as predicting protein functions. Recent sequence representation learning methods based on Protein Language Models (PLMs) excel in sequence-based…

Quantitative Methods · Quantitative Biology 2023-10-19 Zuobai Zhang , Chuanrui Wang , Minghao Xu , Vijil Chenthamarakshan , Aurélie Lozano , Payel Das , Jian Tang

With the development of next generation sequencing techniques, it is fast and cheap to determine protein sequences but relatively slow and expensive to extract useful information from protein sequences because of limitations of traditional…

Quantitative Methods · Quantitative Biology 2017-10-20 Renzhi Cao , Colton Freitas , Leong Chan , Miao Sun , Haiqing Jiang , Zhangxin Chen

Protein language models (pLMs) pre-trained on vast protein sequence databases excel at various downstream tasks but often lack the structural knowledge essential for some biological applications. To address this, we introduce a method to…

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…

Retrieval-augmented generation has proven practical when models require specialized knowledge or access to the latest data. However, existing methods for multimodal document retrieval often replicate techniques developed for text-only…

Language Models (LMs) excel in understanding textual descriptions of proteins, as evident in biomedical question-answering tasks. However, their capability falters with raw protein data, such as amino acid sequences, due to a deficit in…

Quantitative Methods · Quantitative Biology 2024-05-22 Zhiyuan Liu , An Zhang , Hao Fei , Enzhi Zhang , Xiang Wang , Kenji Kawaguchi , Tat-Seng Chua

Late-interaction retrieval models like ColBERT achieve superior accuracy by enabling token-level interactions, but their computational cost hinders scalability and integration with Approximate Nearest Neighbor Search (ANNS). We introduce…

Information Retrieval · Computer Science 2026-01-15 Ramnath Kumar , Prateek Jain , Cho-Jui Hsieh

The binding between proteins and ligands plays a crucial role in the realm of drug discovery. Previous deep learning approaches have shown promising results over traditional computationally intensive methods, but resulting in poor…

Biomolecules · Quantitative Biology 2023-11-29 Shikun Feng , Minghao Li , Yinjun Jia , Weiying Ma , Yanyan Lan

Protein language models (pLMs), pre-trained via causal language modeling on protein sequences, have been a promising tool for protein sequence design. In real-world protein engineering, there are many cases where the amino acids in the…

Machine Learning · Computer Science 2023-03-30 Youhan Lee , Hasun Yu