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Sidechain rotamer libraries of the common amino acids of a protein are useful for folded protein structure determination and for generating ensembles of intrinsically disordered proteins (IDPs). However much of protein function is modulated…

Biological Physics · Physics 2024-05-07 Oufan Zhang , Shubhankar A. Naik , Zi Hao Liu , Julie Forman-Kay , Teresa Head-Gordon

Posttranslational modifications (PTMs) are an integral component to how cells respond to perturbation. While experimental advances have enabled improved PTM identification capabilities, the same throughput for characterizing how structural…

Biomolecules · Quantitative Biology 2022-11-23 Austin T. Weigle , Jiangyan Feng , Diwakar Shukla

Protein function prediction is a crucial task in bioinformatics, with significant implications for understanding biological processes and disease mechanisms. While the relationship between sequence and function has been extensively…

Quantitative Methods · Quantitative Biology 2024-09-04 Shania Mitra , Lei Huang , Manolis Kellis

Modeling the effects of mutations on the binding affinity plays a crucial role in protein engineering and drug design. In this study, we develop a novel deep learning based framework, named GraphPPI, to predict the binding affinity changes…

Biomolecules · Quantitative Biology 2021-09-15 Xianggen Liu , Yunan Luo , Sen Song , Jian Peng

The spread of PM2.5 pollutants that endanger health is difficult to predict because it involves many atmospheric variables. These micron particles can spread rapidly from their source to residential areas, increasing the risk of respiratory…

Machine Learning · Computer Science 2021-01-18 Hsing-Chung Chen , Karisma Trinanda Putra , Jerry Chun-WeiLin

Top-down instance segmentation framework has shown its superiority in object detection compared to the bottom-up framework. While it is efficient in addressing over-segmentation, top-down instance segmentation suffers from over-crop…

Computer Vision and Pattern Recognition · Computer Science 2022-11-04 Qilong Zhangli , Jingru Yi , Di Liu , Xiaoxiao He , Zhaoyang Xia , Qi Chang , Ligong Han , Yunhe Gao , Song Wen , Haiming Tang , He Wang , Mu Zhou , Dimitris Metaxas

Computational pathology, which involves analyzing whole slide images for automated cancer diagnosis, relies on multiple instance learning, where performance depends heavily on the feature extractor and aggregator. Recent Pathology…

Computer Vision and Pattern Recognition · Computer Science 2025-05-22 Conghao Xiong , Hao Chen , Joseph J. Y. Sung

The primary challenges in visible-infrared person re-identification arise from the differences between visible (vis) and infrared (ir) images, including inter-modal and intra-modal variations. These challenges are further complicated by…

Computer Vision and Pattern Recognition · Computer Science 2024-09-10 Jiarui Li , Zhen Qiu , Yilin Yang , Yuqi Li , Zeyu Dong , Chuanguang Yang

Accurate spatiotemporal image reconstruction methods are needed for a wide range of biomedical research areas but face challenges due to data incompleteness and computational burden. Data incompleteness arises from the undersampling often…

Image and Video Processing · Electrical Eng. & Systems 2024-10-10 Luke Lozenski , Refik Mert Cam , Mark D. Pagel , Mark A. Anastasio , Umberto Villa

Recent advances in generative modeling show that pretrained representations can improve generation as conditioning features or alignment targets. Motivated by this, we study protein representations for predicting structures beyond…

Biomolecules · Quantitative Biology 2026-05-27 Taewon Kim , Hyosoon Jang , Hyunjin Seo , Seonghwan Seo , Hyeongwoo Kim , Wonho Zhung , Mingyeong Shin , Wooyoun Kim , Sungsoo Ahn

The balance between stability and plasticity remains a fundamental challenge in pretrained model-based incremental object detection (PTMIOD). While existing PTMIOD methods demonstrate strong performance on in-domain tasks aligned with…

Computer Vision and Pattern Recognition · Computer Science 2025-04-15 Songze Li , Qixing Xu , Tonghua Su , Xu-Yao Zhang , Zhongjie Wang

Despite notable advancements in the field of computer vision, the precise detection of tiny objects continues to pose a significant challenge, largely owing to the minuscule pixel representation allocated to these objects in imagery data.…

Computer Vision and Pattern Recognition · Computer Science 2025-04-22 Hou-I Liu , Yu-Wen Tseng , Kai-Cheng Chang , Pin-Jyun Wang , Hong-Han Shuai , Wen-Huang Cheng

Most packages for the analysis of fMRI-based functional connectivity (FC) and genomic data are used with a programming language interface, lacking an easy-to-navigate GUI frontend. This exacerbates two problems found in these types of data:…

Populations and Evolution · Quantitative Biology 2023-10-13 Anton Orlichenko , Grant Daly , Ziyu Zhou , Anqi Liu , Hui Shen , Hong-Wen Deng , Yu-Ping Wang

Graph Neural Networks (GNNs), a type of neural network that can learn from graph-structured data through neighborhood information aggregation, have shown superior performance in various downstream tasks. However, as the number of layers…

Machine Learning · Computer Science 2024-11-01 Jingbo Zhou , Yixuan Du , Ruqiong Zhang , Jun Xia , Zhizhi Yu , Zelin Zang , Di Jin , Carl Yang , Rui Zhang , Stan Z. Li

Physically Guided Neural Networks with Internal Variables are SciML tools that use only observable data for training and and have the capacity to unravel internal state relations. They incorporate physical knowledge both by prescribing the…

Machine Learning · Computer Science 2025-08-26 Rubén Muñoz-Sierra , Manuel Doblaré , Jacobo Ayensa-Jiménez

Propagation-based X-ray phase-contrast imaging (PBI) enables high-contrast visualization of lung structures and holds strong medical potential. However, safe translation to the clinic will require a substantial radiation dose reduction,…

Polyphenols and proteins are essential biomolecules that influence food functionality and, by extension, human health. Their interactions -- hereafter referred to as PhPIs (polyphenol-protein interactions) -- affect key processes such as…

Biomolecules · Quantitative Biology 2025-08-06 Qiang Liu , Tiantian Wang , Binbin Nian , Feiyang Ma , Siqi Zhao , Andrés F. Vásquez , Liping Guo , Chao Ding , Mehdi D. Davari

Predicting the mutation status of genes in tumors is of great clinical significance. Recent studies have suggested that certain mutations may be noninvasively predicted by studying image features of the tumors from Computed Tomography (CT)…

Computer Vision and Pattern Recognition · Computer Science 2020-04-14 Xukun Zhang , Wenxin Hu , Wen Wu

Understanding the spatial architecture of the tumor microenvironment (TME) is critical to advance precision oncology. We present ProteinPNet, a novel framework based on prototypical part networks that discovers TME motifs from spatial…

Machine Learning · Computer Science 2025-12-03 Louis McConnell , Jieran Sun , Theo Maffei , Raphael Gottardo , Marianna Rapsomaniki

The task of drug-target interaction prediction holds significant importance in pharmacology and therapeutic drug design. In this paper, we present FRnet-DTI, an auto encoder and a convolutional classifier for feature manipulation and drug…

Machine Learning · Computer Science 2020-05-26 Farshid Rayhan , Sajid Ahmed , Zaynab Mousavian , Dewan Md Farid , Swakkhar Shatabda