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The 2024 Nobel Prize in Chemistry was awarded in part for protein structure prediction using AlphaFold2, an artificial intelligence/machine learning (AI/ML) model trained on vast amounts of sequence and 3D structure data. AlphaFold2 and…

Biomolecules · Quantitative Biology 2025-04-22 Alexander M. Ille , Emily Anas , Michael B. Mathews , Stephen K. Burley

In response to pathogens, the adaptive immune system generates specific antibodies that bind and neutralize foreign antigens. Understanding the composition of an individual's immune repertoire can provide insights into this process and…

Biomolecules · Quantitative Biology 2021-12-16 Jeffrey A. Ruffolo , Jeffrey J. Gray , Jeremias Sulam

Predicting enzymatic reactions is crucial for applications in biocatalysis, metabolic engineering, and drug discovery, yet it remains a complex and resource-intensive task. Large Language Models (LLMs) have recently demonstrated remarkable…

Artificial Intelligence · Computer Science 2025-05-12 Lorenzo Di Fruscia , Jana Marie Weber

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…

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

We propose ProtLLM, a versatile cross-modal large language model (LLM) for both protein-centric and protein-language tasks. ProtLLM features a unique dynamic protein mounting mechanism, enabling it to handle complex inputs where the natural…

Biomolecules · Quantitative Biology 2024-03-14 Le Zhuo , Zewen Chi , Minghao Xu , Heyan Huang , Heqi Zheng , Conghui He , Xian-Ling Mao , Wentao Zhang

Artificial intelligence (AI)-enabled diagnostics in maxillofacial pathology require structured, high-quality multimodal datasets. However, existing resources provide limited ameloblastoma coverage and lack the format consistency needed for…

Artificial Intelligence · Computer Science 2026-02-06 Ajo Babu George , Anna Mariam John , Athul Anoop , Balu Bhasuran

Foundation models have revolutionized natural language processing and artificial intelligence, significantly enhancing how machines comprehend and generate human languages. Inspired by the success of these foundation models, researchers…

Protein structure prediction is pivotal for understanding the structure-function relationship of proteins, advancing biological research, and facilitating pharmaceutical development and experimental design. While deep learning methods and…

Machine Learning · Computer Science 2024-12-30 Kaihui Cheng , Ce Liu , Qingkun Su , Jun Wang , Liwei Zhang , Yining Tang , Yao Yao , Siyu Zhu , Yuan Qi

Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements in deep learning have shown promise in addressing this…

Machine Learning · Computer Science 2024-01-10 Qizhi Pei , Kaiyuan Gao , Lijun Wu , Jinhua Zhu , Yingce Xia , Shufang Xie , Tao Qin , Kun He , Tie-Yan Liu , Rui Yan

In this work we investigate the ability of large language models to predict additive manufacturing defect regimes given a set of process parameter inputs. For this task we utilize a process parameter defect dataset to fine-tune a collection…

Machine Learning · Computer Science 2026-01-01 Peter Pak , Amir Barati Farimani

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-protein interactions (PPIs) are fundamental to numerous cellular processes, and their characterization is vital for understanding disease mechanisms and guiding drug discovery. While protein language models (PLMs) have demonstrated…

With the rapid advancements in large language model (LLM) technology and the emergence of bioinformatics-specific language models (BioLMs), there is a growing need for a comprehensive analysis of the current landscape, computational…

The high incidence and mortality rates associated with respiratory diseases underscores the importance of early screening. Machine learning models can automate clinical consultations and auscultation, offering vital support in this area.…

Machine Learning · Computer Science 2024-10-10 Yuwei Zhang , Tong Xia , Aaqib Saeed , Cecilia Mascolo

Transformer-based pretrained language models (PLMs) have started a new era in modern natural language processing (NLP). These models combine the power of transformers, transfer learning, and self-supervised learning (SSL). Following the…

Computation and Language · Computer Science 2021-09-03 Katikapalli Subramanyam Kalyan , Ajit Rajasekharan , Sivanesan Sangeetha

There is vivid research on adapting Large Language Models (LLMs) to perform a variety of tasks in high-stakes domains such as healthcare. Despite their popularity, there is a lack of understanding of the extent and contributing factors that…

Computation and Language · Computer Science 2024-06-07 Anand Subramanian , Viktor Schlegel , Abhinav Ramesh Kashyap , Thanh-Tung Nguyen , Vijay Prakash Dwivedi , Stefan Winkler

Models such as GPT-4 and Med-PaLM 2 have demonstrated impressive performance on a wide variety of biomedical NLP tasks. However, these models have hundreds of billions of parameters, are computationally expensive to run, require users to…

Large Language Models (LLMs) possess strong representation and reasoning capabilities, but their application to structure-based drug design (SBDD) is limited by insufficient understanding of protein structures and unpredictable molecular…

Machine Learning · Computer Science 2026-01-27 Xuanning Hu , Anchen Li , Qianli Xing , Jinglong Ji , Hao Tuo , Bo Yang

This paper presents a novel approach for predicting the relative populations of protein conformations using AlphaFold 2, an AI-powered method that has revolutionized biology by enabling the accurate prediction of protein structures. While…

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