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The prediction of crystal properties plays a crucial role in the crystal design process. Current methods for predicting crystal properties focus on modeling crystal structures using graph neural networks (GNNs). Although GNNs are powerful,…

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A big, diverse and balanced training data is the key to the success of deep neural network training. However, existing publicly available datasets used in facial landmark localization are usually much smaller than those for other computer…

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Modern adversarial campaigns unfold as sequences of behavioural phases - Reconnaissance, Lateral Movement, Intrusion, and Exfiltration - each often indistinguishable from legitimate traffic when viewed in isolation. Existing intrusion…

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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…

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The rapid growth in the number of experimental and predicted protein structures and more complicated protein structures challenge users in computational biology for utilizing the structural information and protein surface property…

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Foundation models have achieved remarkable success across diverse machine-learning domains through large-scale pretraining on large, diverse datasets. However, pretraining on such datasets introduces significant challenges due to…

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Stochastic variational inference allows for fast posterior inference in complex Bayesian models. However, the algorithm is prone to local optima which can make the quality of the posterior approximation sensitive to the choice of…

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Due to the advancements in technology number of entries in the structural database of proteins are increasing day by day. Methods for retrieving protein tertiary structures from this large database is the key to comparative analysis of…

Computer Vision and Pattern Recognition · Computer Science 2014-09-03 Rezaul Karim , Mohd. Momin Al Aziz , Swakkhar Shatabda , M. Sohel Rahman , Md. Abul Kashem Mia , Farhana Zaman , Salman Rakin

The arc of drug discovery entails a multiparameter optimization problem spanning vast length scales. They key parameters range from solubility (angstroms) to protein-ligand binding (nanometers) to in vivo toxicity (meters). Through feature…

Large-scale proteomic analysis is emerging as a powerful technique in biology and relies heavily on data acquired by state-of-the-art mass spectrometers. As with any other field in Systems Biology, computational tools are required to deal…

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Accurate click-through rate (CTR) prediction is vital for online advertising and recommendation systems. Recent deep learning advancements have improved the ability to capture feature interactions and understand user interests. However,…

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Time Series Foundation Models (TSFMs) have emerged as a promising approach for zero-shot financial forecasting, demonstrating strong transferability and data efficiency gains. However, their adoption in financial applications is hindered by…

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Identifying DNA- (DBPs) and RNA-binding proteins (RBPs) is crucial for the understanding of cell function, molecular interactions as well as regulatory functions. Owing to their high similarity, most of the existing approaches face…

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The capability of accurate prediction of protein functions and properties is essential in the biotechnology industry, e.g. drug development and artificial protein synthesis, etc. The main challenges of protein function prediction are the…

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Post-translational modifications (PTMs) in proteins occur after the process of translation. PTMs account for many cellular processes such as deoxyribonucleic acid (DNA) repair, cell signaling and cell death. One of the recent PTMs is…

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Cryo-electron microscopy (cryo-EM) remains pivotal in structural biology, yet the task of protein particle picking, integral for 3D protein structure construction, is laden with manual inefficiencies. While recent AI tools such as Topaz and…

Computer Vision and Pattern Recognition · Computer Science 2023-11-29 Fei He , Zhiyuan Yang , Mingyue Gao , Biplab Poudel , Newgin Sam Ebin Sam Dhas , Rajan Gyawali , Ashwin Dhakal , Jianlin Cheng , Dong Xu

Transcription factors (TFs) are macromolecules that bind to \textit{cis}-regulatory specific sub-regions of DNA promoters and initiate transcription. Finding the exact location of these binding sites (aka motifs) is important in a variety…

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Antibodies are versatile proteins that can bind to pathogens and provide effective protection for human body. Recently, deep learning-based computational antibody design has attracted popular attention since it automatically mines the…

Biomolecules · Quantitative Biology 2022-11-18 Kaiyuan Gao , Lijun Wu , Jinhua Zhu , Tianbo Peng , Yingce Xia , Liang He , Shufang Xie , Tao Qin , Haiguang Liu , Kun He , Tie-Yan Liu

While monomer protein structure prediction tools boast impressive accuracy, the prediction of protein complex structures remains a daunting challenge in the field. This challenge is particularly pronounced in scenarios involving complexes…

Biomolecules · Quantitative Biology 2024-05-20 Xiaomin Fang , Jie Gao , Jing Hu , Lihang Liu , Yang Xue , Xiaonan Zhang , Kunrui Zhu

The subcellular location of a protein can provide valuable information about its function. With the rapid increase of sequenced genomic data, the need for an automated and accurate tool to predict subcellular localization becomes…

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