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Proteins perform critical processes in all living systems: converting solar energy into chemical energy, replicating DNA, as the basis of highly performant materials, sensing and much more. While an incredible range of functionality has…

生物大分子 · 定量生物学 2021-09-29 Leonardo V. Castorina , Rokas Petrenas , Kartic Subr , Christopher W. Wood

Binding affinity optimization is crucial in early-stage drug discovery. While numerous machine learning methods exist for predicting ligand potency, their comparative efficacy remains unclear. This study evaluates the performance of…

生物大分子 · 定量生物学 2024-07-30 Nikolai Schapin , Carles Navarro , Albert Bou , Gianni De Fabritiis

In recent years machine learning (ML) took bio- and cheminformatics fields by storm, providing new solutions for a vast repertoire of problems related to protein sequence, structure, and interactions analysis. ML techniques, deep neural…

生物大分子 · 定量生物学 2020-03-31 Marta M. Stepniewska-Dziubinska , Piotr Zielenkiewicz , Pawel Siedlecki

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…

机器学习 · 计算机科学 2021-11-04 Damiano Perri , Marco Simonetti , Andrea Lombardi , Noelia Faginas-Lago , Osvaldo Gervasi

Multi-task feature learning (MTFL) is a powerful technique in boosting the predictive performance by learning multiple related classification/regression/clustering tasks simultaneously. However, solving the MTFL problem remains challenging…

机器学习 · 计算机科学 2015-05-18 Jie Wang , Jieping Ye

Multi-view datasets offer diverse forms of data that can enhance prediction models by providing complementary information. However, the use of multi-view data leads to an increase in high-dimensional data, which poses significant challenges…

神经与进化计算 · 计算机科学 2024-03-05 Vandad Imani , Carlos Sevilla-Salcedo , Elaheh Moradi , Vittorio Fortino , Jussi Tohka

We present a unified framework called deep dependency networks (DDNs) that combines dependency networks and deep learning architectures for multi-label classification, with a particular emphasis on image and video data. The primary…

机器学习 · 计算机科学 2024-04-19 Shivvrat Arya , Yu Xiang , Vibhav Gogate

Motivation Protein fold recognition is an important problem in structural bioinformatics. Almost all traditional fold recognition methods use sequence (homology) comparison to indirectly predict the fold of a tar get protein based on the…

机器学习 · 计算机科学 2017-06-06 Jie Hou , Badri Adhikari , Jianlin Cheng

Accurate prediction of protein-ligand binding affinity is critical for drug discovery. While recent deep learning approaches have demonstrated promising results, they often rely solely on structural features of proteins and ligands,…

机器学习 · 计算机科学 2026-01-23 Han Liu , Keyan Ding , Peilin Chen , Yinwei Wei , Liqiang Nie , Dapeng Wu , Shiqi Wang

A central problem in computational biophysics is protein structure prediction, i.e., finding the optimal folding of a given amino acid sequence. This problem has been studied in a classical abstract model, the HP model, where the protein is…

机器学习 · 计算机科学 2023-03-14 Kaiyuan Yang , Houjing Huang , Olafs Vandans , Adithya Murali , Fujia Tian , Roland H. C. Yap , Liang Dai

Advanced deep learning (DL) algorithms may predict the patient's risk of developing breast cancer based on the Breast Imaging Reporting and Data System (BI-RADS) and density standards. Recent studies have suggested that the combination of…

图像与视频处理 · 电气工程与系统科学 2022-04-19 Huyen T. X. Nguyen , Sam B. Tran , Dung B. Nguyen , Hieu H. Pham , Ha Q. Nguyen

Sequence-based protein homology detection has been extensively studied and so far the most sensitive method is based upon comparison of protein sequence profiles, which are derived from multiple sequence alignment (MSA) of sequence homologs…

定量方法 · 定量生物学 2015-06-18 Jianzhu Ma , Sheng Wang , Zhiyong Wang , Jinbo Xu

The progression of deep learning and the widespread adoption of sensors have facilitated automatic multi-view fusion (MVF) about the cardiovascular system (CVS) signals. However, prevalent MVF model architecture often amalgamates CVS…

机器学习 · 计算机科学 2024-06-14 Qihan Hu , Daomiao Wang , Hong Wu , Jian Liu , Cuiwei Yang

The accurate prediction of protein-ligand binding affinity is important for drug discovery yet remains challenging for multi-domain proteins, where inter-domain dynamics and flexible linkers govern molecular recognition. Current geometric…

定量方法 · 定量生物学 2026-01-27 Shuo Zhang , Jian K. Liu

Deep Learning (DL) algorithms hold great promise for applications in the field of computational biophysics. In fact, the vast amount of available molecular structures, as well as their notable complexity, constitutes an ideal context in…

软凝聚态物质 · 物理学 2019-01-07 Marco Giulini , Raffaello Potestio

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…

生物大分子 · 定量生物学 2020-12-17 Mostafa Karimi , Di Wu , Zhangyang Wang , Yang Shen

Image understanding using deep convolutional network has reached human-level performance, yet a closely related problem of video understanding especially, action recognition has not reached the requisite level of maturity. We combine…

计算机视觉与模式识别 · 计算机科学 2017-11-15 Biswa Sengupta , Yu Qian

Deep neural networks (DNNs) exhibit high performance in image recognition; however, the reasons for their strong generalization abilities remain unclear. A plausible hypothesis is that DNNs achieve robust and accurate predictions by…

机器学习 · 计算机科学 2025-05-30 Keisuke Kawano , Takuro Kutsuna , Keisuke Sano

A simple framework Probabilistic Multi-view Graph Embedding (PMvGE) is proposed for multi-view feature learning with many-to-many associations so that it generalizes various existing multi-view methods. PMvGE is a probabilistic model for…

机器学习 · 统计学 2018-06-12 Akifumi Okuno , Tetsuya Hada , Hidetoshi Shimodaira

Despite progress in visual perception tasks such as image classification and detection, computers still struggle to understand the interdependency of objects in the scene as a whole, e.g., relations between objects or their attributes.…

计算机视觉与模式识别 · 计算机科学 2017-03-10 Xiaodan Liang , Lisa Lee , Eric P. Xing