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There is an increasing interest in the use of Deep Learning (DL) based methods as a supporting analytical framework in oncology. However, most direct applications of DL will deliver models with limited transparency and explainability, which…

Quantitative Methods · Quantitative Biology 2023-01-26 Magdalena Wysocka , Oskar Wysocki , Marie Zufferey , Dónal Landers , André Freitas

Transformer, an attention-based encoder-decoder model, has already revolutionized the field of natural language processing (NLP). Inspired by such significant achievements, some pioneering works have recently been done on employing…

Computer Vision and Pattern Recognition · Computer Science 2022-12-07 Yang Liu , Yao Zhang , Yixin Wang , Feng Hou , Jin Yuan , Jiang Tian , Yang Zhang , Zhongchao Shi , Jianping Fan , Zhiqiang He

Proteins perform much of the work in living organisms, and consequently the development of efficient computational methods for protein representation is essential for advancing large-scale biological research. Most current approaches…

Quantitative Methods · Quantitative Biology 2023-06-09 Francesco Ceccarelli , Lorenzo Giusti , Sean B. Holden , Pietro Liò

Deep learning-based AI models have been extensively applied in genomics, achieving remarkable success across diverse applications. As these models gain prominence, there exists an urgent need for interpretability methods to establish…

Genomics · Quantitative Biology 2025-05-16 Chenyu Wang , Chaoying Zuo , Zihan Su , Yuhang Xing , Lu Li , Maojun Wang , Zeyu Zhang

Recent advances in de novo protein binder design have enabled increasing experimental validation, yet reported in silico metrics remain difficult to interpret or compare across studies due to non-standardized evaluation protocols. We…

Quantitative Methods · Quantitative Biology 2026-05-25 Cong Liu , Milong Ren , Jiaqi Guan , Chengyue Gong , Jinyuan Sun , Xinshi Chen , Wenzhi Xiao

In this work we present a system based on a Deep Learning approach, by using a Convolutional Neural Network, capable of classifying protein chains of amino acids based on the protein description contained in the Protein Data Bank. Each…

Machine Learning · Computer Science 2021-11-04 Damiano Perri , Marco Simonetti , Andrea Lombardi , Noelia Faginas-Lago , Osvaldo Gervasi

As proteins with similar structures often have similar functions, analysis of protein structures can help predict protein functions and is thus important. We consider the problem of protein structure classification, which computationally…

Machine Learning · Statistics 2019-10-08 Hongyu Guo , Khalique Newaz , Scott Emrich , Tijana Milenkovic , Jun Li

Many recent efforts have been devoted to designing sophisticated deep learning structures, obtaining revolutionary results on benchmark datasets. The success of these deep learning methods mostly relies on an enormous volume of labeled…

Computer Vision and Pattern Recognition · Computer Science 2015-10-20 Jiaji Huang , Qiang Qiu , Robert Calderbank , Guillermo Sapiro

Transfer learning has gained attention in medical image analysis due to limited annotated 3D medical datasets for training data-driven deep learning models in the real world. Existing 3D-based methods have transferred the pre-trained models…

Computer Vision and Pattern Recognition · Computer Science 2021-04-29 Eunji Jun , Seungwoo Jeong , Da-Woon Heo , Heung-Il Suk

The 21st century is presenting humankind with unprecedented environmental and medical challenges. The ability to design novel proteins tailored for specific purposes could transform our ability to respond timely to these issues. Recent…

Biomolecules · Quantitative Biology 2022-08-24 Noelia Ferruz , Birte Höcker

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

The last decade of machine learning has seen drastic increases in scale and capabilities. Deep neural networks (DNNs) are increasingly being deployed in the real world. However, they are difficult to analyze, raising concerns about using…

Machine Learning · Computer Science 2023-08-22 Tilman Räuker , Anson Ho , Stephen Casper , Dylan Hadfield-Menell

Post-translational modification (PTM) of proteins plays a key role in signal transduction, and hence significant effort has gone toward understanding how PTM networks process information. This involves, on the theory side, analyzing the…

Molecular Networks · Quantitative Biology 2018-04-04 Carsten Conradi , Anne Shiu

The ability to accurately model the fitness landscape of protein sequences is critical to a wide range of applications, from quantifying the effects of human variants on disease likelihood, to predicting immune-escape mutations in viruses…

Machine Learning · Computer Science 2022-05-30 Pascal Notin , Mafalda Dias , Jonathan Frazer , Javier Marchena-Hurtado , Aidan Gomez , Debora S. Marks , Yarin Gal

Integrative modeling enables structure determination for large macromolecular assemblies by combining data from multiple sources of experiment data with theoretical and computational predictions. Recent advancements in AI-based structure…

Biomolecules · Quantitative Biology 2025-01-24 Kartik Majila , Shreyas Arvindekar , Muskaan Jindal , Shruthi Viswanath

The diverse nature of protein prediction tasks has traditionally necessitated specialized models, hindering the development of broadly applicable and computationally efficient Protein Language Models (PLMs). In this work, we introduce…

Powerful foundation models, including large language models (LLMs), with Transformer architectures have ushered in a new era of Generative AI across various industries. Industry and research community have witnessed a large number of new…

Complexes of physically interacting proteins constitute fundamental functional units responsible for driving biological processes within cells. A faithful reconstruction of the entire set of complexes is therefore essential to understand…

Molecular Networks · Quantitative Biology 2015-05-21 Sriganesh Srihari , Chern Han Yong , Ashwini Patil , Limsoon Wong

The idea that structural disorder might be a novel mechanism of protein interaction is widespread in the Literature, although the number of statistically significant structural studies supporting this is surprisingly low. At variance with…

Disordered Systems and Neural Networks · Physics 2021-03-01 Beatriz Seoane , Alessandra Carbone

Deep learning-based algorithms have seen a massive popularity in different areas of remote sensing image analysis over the past decade. Recently, transformers-based architectures, originally introduced in natural language processing, have…

Computer Vision and Pattern Recognition · Computer Science 2022-09-05 Abdulaziz Amer Aleissaee , Amandeep Kumar , Rao Muhammad Anwer , Salman Khan , Hisham Cholakkal , Gui-Song Xia , Fahad Shahbaz khan