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Understanding protein sequences is vital and urgent for biology, healthcare, and medicine. Labeling approaches are expensive yet time-consuming, while the amount of unlabeled data is increasing quite faster than that of the labeled data due…

Computation and Language · Computer Science 2021-11-01 Liang He , Shizhuo Zhang , Lijun Wu , Huanhuan Xia , Fusong Ju , He Zhang , Siyuan Liu , Yingce Xia , Jianwei Zhu , Pan Deng , Bin Shao , Tao Qin , Tie-Yan Liu

For protein sequence datasets, unlabeled data has greatly outpaced labeled data due to the high cost of wet-lab characterization. Recent deep-learning approaches to protein prediction have shown that pre-training on unlabeled data can yield…

Machine Learning · Computer Science 2020-12-02 Pascal Sturmfels , Jesse Vig , Ali Madani , Nazneen Fatema Rajani

In recent years, Large Language Models (LLMs) have emerged as a prominent area of interest across various research domains, including Process Mining (PM). Current applications in PM have predominantly centered on prompt engineering…

Computation and Language · Computer Science 2025-09-04 Rafael Seidi Oyamada , Jari Peeperkorn , Jochen De Weerdt , Johannes De Smedt

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

We introduce a protein language model for determining the complete sequence of a peptide based on measurement of a limited set of amino acids. To date, protein sequencing relies on mass spectrometry, with some novel edman degregation based…

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

Protein language models (pLMs) have demonstrated success at generating functional proteins across vast sequence spaces but lack the ability to design high-fitness variants on demand. Here, we iteratively guide pLMs toward user-defined…

Biomolecules · Quantitative Biology 2025-12-01 Filippo Stocco , Maria Artigues-Lleixa , Andrea Hunklinger , Talal Widatalla , Marc Guell , Noelia Ferruz

Proteins are essential macromolecules defined by their amino acid sequences, which determine their three-dimensional structures and, consequently, their functions in all living organisms. Therefore, generative protein modeling necessitates…

Machine Learning · Computer Science 2024-10-18 Xinyou Wang , Zaixiang Zheng , Fei Ye , Dongyu Xue , Shujian Huang , Quanquan Gu

Language models for biological and chemical sequences enable crucial applications such as drug discovery, protein engineering, and precision medicine. Currently, these language models are predominantly based on Transformer architectures.…

Large language models have made remarkable progress in the field of molecular science, particularly in understanding and generating functional small molecules. This success is largely attributed to the effectiveness of molecular…

Biomolecules · Quantitative Biology 2025-03-14 Zicheng Ma , Chuanliu Fan , Zhicong Wang , Zhenyu Chen , Xiaohan Lin , Yanheng Li , Shihao Feng , Jun Zhang , Ziqiang Cao , Yi Qin Gao

Breakthroughs in deep learning and memory networks have made major advances in natural language understanding. Language is sequential and information carried through the sequence can be captured through memory networks. Learning the…

Computation and Language · Computer Science 2023-05-22 Anupiya Nugaliyadde

Designing proteins de novo with tailored structural, physicochemical, and functional properties remains a grand challenge in biotechnology, medicine, and materials science, due to the vastness of sequence space and the complex coupling…

Artificial Intelligence · Computer Science 2025-12-01 Fiona Y. Wang , Di Sheng Lee , David L. Kaplan , Markus J. Buehler

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

Large language models (LLMs) have garnered considerable attention for their proficiency in tackling intricate tasks, particularly leveraging their capacities for zero-shot and in-context learning. However, their utility has been…

Biomolecules · Quantitative Biology 2024-05-14 Yiqing Shen , Outongyi Lv , Houying Zhu , Yu Guang Wang

The prediction of amyloidogenicity in peptides and proteins remains a focal point of ongoing bioinformatics. The crucial step in this field is to apply advanced computational methodologies. Many recent approaches to predicting…

Machine Learning · Computer Science 2025-08-19 Zohra Yagoub , Hafida Bouziane

Protein Language Models (PLMs) have emerged as performant and scalable tools for predicting the functional impact and clinical significance of protein-coding variants, but they still lag experimental accuracy. Here, we present a novel…

Protein language models (PLMs) have advanced computational protein science through large-scale pretraining and scalable architectures. In parallel, reinforcement learning (RL) has broadened exploration and enabled precise multi-objective…

Large Language Models (LLMs) are increasingly applied in the fields of mechanical engineering and materials science. As models that establish connections through the interface of language, LLMs can be applied for step-wise reasoning through…

Applied Physics · Physics 2025-07-22 Adrian Ehrenhofer , Thomas Wallmersperger , Gianaurelio Cuniberti

Neural language models have become powerful tools for learning complex representations of entities in natural language processing tasks. However, their interpretability remains a significant challenge, particularly in domains like…

Machine Learning · Computer Science 2023-12-19 Divya Nori , Shivali Singireddy , Marina Ten Have

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