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This work explores the challenging problem of molecule design by framing it as a conditional generative modeling task, where target biological properties or desired chemical constraints serve as conditioning variables. We propose the Latent…

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

Deep neural network models have been very successfully applied to Natural Language Processing (NLP) and Image based tasks. Their application to network analysis and management tasks is just recently being pursued. Our interest is in…

Networking and Internet Architecture · Computer Science 2022-06-22 Franck Le , Davis Wertheimer , Seraphin Calo , Erich Nahum

Large Language Models (LLMs) have revolutionized the field of natural language processing, but they fall short in comprehending biological sequences such as proteins. To address this challenge, we propose InstructProtein, an innovative LLM…

Biomolecules · Quantitative Biology 2023-10-06 Zeyuan Wang , Qiang Zhang , Keyan Ding , Ming Qin , Xiang Zhuang , Xiaotong Li , Huajun Chen

Biological networks provide insight into the complex organization of biological processes in a cell at the system level. They are an effective tool for understanding the comprehensive map of functional interactions, finding the functional…

Molecular Networks · Quantitative Biology 2017-09-14 Somaye Hashemifar

Directed evolution plays an indispensable role in protein engineering that revises existing protein sequences to attain new or enhanced functions. Accurately predicting the effects of protein variants necessitates an in-depth understanding…

Quantitative Methods · Quantitative Biology 2023-06-09 Yang Tan , Bingxin Zhou , Yuanhong Jiang , Yu Guang Wang , Liang Hong

Designing protein-binding proteins with high affinity is critical in biomedical research and biotechnology. Despite recent advancements targeting specific proteins, the ability to create high-affinity binders for arbitrary protein targets…

Machine Learning · Computer Science 2025-11-03 Zhenqiao Song , Tiaoxiao Li , Lei Li , Martin Renqiang Min

Many essential cellular processes, including cell division and the establishment of cell polarity during embryogenesis, are regulated by pattern-forming proteins. These proteins often need to bind to a substrate, such as the cell membrane,…

Soft Condensed Matter · Physics 2025-10-08 Amélie Chardac , Michael M. Norton , Jonathan Touboul , Guillaume Duclos

Proteins are complex biomolecules that play a central role in various biological processes, making them critical targets for breakthroughs in molecular biology, medical research, and drug discovery. Deciphering their intricate, hierarchical…

Machine Learning · Computer Science 2025-05-09 Viet Thanh Duy Nguyen , Truong-Son Hy

Abridged abstract: Inert interactions between randomly moving entities and spatial disorder play a crucial role in quantifying the diffusive properties of a system. These interactions affect only the movement of the entities, and examples…

Statistical Mechanics · Physics 2022-09-20 Seeralan Sarvaharman , Luca Giuggioli

Protein folding is the intricate process by which a linear sequence of amino acids self-assembles into a unique three-dimensional structure. Protein folding kinetics is the study of pathways and time-dependent mechanisms a protein undergoes…

Machine Learning · Computer Science 2023-09-19 Vijay Arvind. R , Haribharathi Sivakumar , Brindha. R

Current AI-assisted protein design mainly utilizes protein sequential and structural information. Meanwhile, there exists tremendous knowledge curated by humans in the text format describing proteins' high-level functionalities. Yet,…

Automatic ICD coding is the task of assigning codes from the International Classification of Diseases (ICD) to medical notes. These codes describe the state of the patient and have multiple applications, e.g., computer-assisted diagnosis or…

Computation and Language · Computer Science 2021-04-15 Damian Pascual , Sandro Luck , Roger Wattenhofer

Protein-protein interactions (PPIs) are associated with various diseases, including cancer, infections, and neurodegenerative disorders. Obtaining three-dimensional structural information on these PPIs serves as a foundation to interfere…

Biomolecules · Quantitative Biology 2024-07-24 Xiaotong Xu , Alexandre M. J. J. Bonvin

Causal abstraction techniques such as Interchange Intervention Training (IIT) have been proposed to infuse neural network with expert knowledge encoded in causal models, but their application to real-world problems remains limited. This…

Machine Learning · Computer Science 2025-03-19 Ana Esponera , Giovanni Cinà

Transformer architectures have proven to learn useful representations for protein classification and generation tasks. However, these representations present challenges in interpretability. In this work, we demonstrate a set of methods for…

Computation and Language · Computer Science 2021-03-30 Jesse Vig , Ali Madani , Lav R. Varshney , Caiming Xiong , Richard Socher , Nazneen Fatema Rajani

Deep Learning can significantly benefit cancer proteomics and genomics. In this study, we attempt to determine a set of critical proteins that are associated with the FLT3-ITD mutation in newly-diagnosed acute myeloid leukemia patients. A…

Quantitative Methods · Quantitative Biology 2018-01-04 Christine A. Liang , Lei Chen , Amer Wahed , Andy N. D. Nguyen

Body Dysmorphic Disorder (BDD) is a highly prevalent and frequently underdiagnosed condition characterized by persistent, intrusive preoccupations with perceived defects in physical appearance. In this extended analysis, we employ multiple…

Machine Learning · Computer Science 2025-03-17 Omar Costilla-Reyes , Morgan Talbot

The capabilities of large language models (LLMs) have expanded beyond natural language processing to scientific prediction tasks, including molecular property prediction. However, their effectiveness in in-context learning remains…

Implicit Neural Representations (INRs) have emerged as a paradigm in knowledge representation, offering exceptional flexibility and performance across a diverse range of applications. INRs leverage multilayer perceptrons (MLPs) to model…

Computer Vision and Pattern Recognition · Computer Science 2025-02-19 Amer Essakine , Yanqi Cheng , Chun-Wun Cheng , Lipei Zhang , Zhongying Deng , Lei Zhu , Carola-Bibiane Schönlieb , Angelica I Aviles-Rivero
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