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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

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

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

Motivation: Drug discovery demands rapid quantification of compound-protein interaction (CPI). However, there is a lack of methods that can predict compound-protein affinity from sequences alone with high applicability, accuracy, and…

Biomolecules · Quantitative Biology 2020-12-17 Mostafa Karimi , Di Wu , Zhangyang Wang , Yang Shen

Biological machine learning is often bottlenecked by a lack of scaled data. One promising route to relieving data bottlenecks is through high throughput screens, which can experimentally test the activity of $10^6-10^{12}$ protein sequences…

Machine Learning · Statistics 2025-10-21 Eli N. Weinstein , Andrei Slabodkin , Mattia G. Gollub , Elizabeth B. Wood

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

Protein analysis tasks arising in healthcare settings often require accurate reasoning under protein sequence constraints, involving tasks such as functional interpretation of disease-related variants, protein-level analysis for clinical…

Artificial Intelligence · Computer Science 2026-03-03 Congying Liu , Taihao Li , Ming Huang , Xingyuan Wei , Peipei Liu , Yiqing Shen , Yanxu Mao , Tiehan Cui

Accurately annotating and controlling protein function from sequence data remains a major challenge, particularly within homologous families where annotated sequences are scarce and structural variation is minimal. We present a two-stage…

Quantitative Methods · Quantitative Biology 2025-07-22 Lorenzo Rosset , Martin Weigt , Francesco Zamponi

Attribute extrapolation in sample generation is challenging for deep neural networks operating beyond the training distribution. We formulate a new task for extrapolation in sequence generation, focusing on natural language and proteins,…

Machine Learning · Computer Science 2021-10-27 Alvin Chan , Ali Madani , Ben Krause , Nikhil Naik

Allergens, typically proteins capable of triggering adverse immune responses, represent a significant public health challenge. To accurately identify allergen proteins, we introduce Applm (Allergen Prediction with Protein Language Models),…

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

Predicting the biophysical and functional properties of proteins is essential for in silico protein design. Machine learning has emerged as a promising technique for such prediction tasks. However, the relative scarcity of in vitro…

Machine Learning · Computer Science 2025-07-17 Jacob Beck , Shikha Surana , Manus McAuliffe , Oliver Bent , Thomas D. Barrett , Juan Jose Garau Luis , Paul Duckworth

Effective representations of protein sequences are widely recognized as a cornerstone of machine learning-based protein design. Yet, protein bioengineering poses unique challenges for sequence representation, as experimental datasets…

Quantitative Methods · Quantitative Biology 2026-04-07 Ana F. Rodrigues , Lucas Ferraz , Laura Balbi , Pedro Giesteira Cotovio , Catia Pesquita

High-quality training datasets are crucial for the development of effective protein design models, but existing synthetic datasets often include unfavorable sequence-structure pairs, impairing generative model performance. We leverage…

Rapid progress in deep learning has spurred its application to bioinformatics problems including protein structure prediction and design. In classic machine learning problems like computer vision, progress has been driven by standardized…

Biomolecules · Quantitative Biology 2019-02-04 Mohammed AlQuraishi

Systematic identification of protein function is a key problem in current biology. Most traditional methods fail to identify functionally equivalent proteins if they lack similar sequences, structural data or extensive manual annotations.…

Genomics · Quantitative Biology 2016-03-08 Dan Ofer

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

Proteins are complex biomolecules that perform a variety of crucial functions within living organisms. Designing and generating novel proteins can pave the way for many future synthetic biology applications, including drug discovery.…

In recent years, significant progress has been made in the field of protein function prediction with the development of various machine-learning approaches. However, most existing methods formulate the task as a multi-classification…

Quantitative Methods · Quantitative Biology 2024-04-23 Hadi Abdine , Michail Chatzianastasis , Costas Bouyioukos , Michalis Vazirgiannis

Deep learning is catalyzing a scientific revolution fueled by big data, accessible toolkits, and powerful computational resources, impacting many fields including protein structural modeling. Protein structural modeling, such as predicting…

Biomolecules · Quantitative Biology 2020-07-17 Wenhao Gao , Sai Pooja Mahajan , Jeremias Sulam , Jeffrey J. Gray