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Graphical models are powerful tools to investigate complex dependency structures in high-throughput datasets. However, most existing graphical models make one of the two canonical assumptions: (i) a homogeneous graph with a common network…

Methodology · Statistics 2023-10-31 Tsung-Hung Yao , Yang Ni , Anindya Bhadra , Jian Kang , Veerabhadran Baladandayuthapani

A recent technology breakthrough in spatial molecular profiling has enabled the comprehensive molecular characterizations of single cells while preserving spatial information. It provides new opportunities to delineate how cells from…

Applications · Statistics 2021-10-07 Xi Jiang , Qiwei Li , Guanghua Xiao

In recent years, deep learning techniques have made significant strides in molecular generation for specific targets, driving advancements in drug discovery. However, existing molecular generation methods present significant limitations:…

Machine Learning · Computer Science 2025-03-12 Taojie Kuang , Qianli Ma , Athanasios V. Vasilakos , Yu Wang , Qiang , Cheng , Zhixiang Ren

Compound identification from tandem mass spectrometry (MS/MS) data is a critical step in the analysis of complex mixtures. Typical solutions for the MS/MS spectrum to compound (MS2C) problem involve comparing the unknown spectrum against a…

Machine Learning · Computer Science 2025-08-28 Adamo Young , Fei Wang , David S Wishart , Bo Wang , Russell Greiner , Hannes Röst

Spatial Transcriptomics is a novel technology that aligns histology images with spatially resolved gene expression profiles. Although groundbreaking, it struggles with gene capture yielding high corruption in acquired data. Given potential…

Computer Vision and Pattern Recognition · Computer Science 2024-09-30 Gabriel Mejia , Daniela Ruiz , Paula Cárdenas , Leonardo Manrique , Daniela Vega , Pablo Arbeláez

Gene and protein networks are very important to model complex large-scale systems in molecular biology. Inferring or reverseengineering such networks can be defined as the process of identifying gene/protein interactions from experimental…

Machine Learning · Computer Science 2017-03-10 Stefano Beretta , Mauro Castelli , Ivo Goncalves , Ivan Merelli , Daniele Ramazzotti

Finite mixtures of matrix normal distributions are a powerful tool for classifying three-way data in unsupervised problems. The distribution of each component is assumed to be a matrix variate normal density. The mixture model can be…

Methodology · Statistics 2013-03-07 Cinzia Viroli

In this paper we propose a new approach to identify melanoma diseases by identifying the distribution of its main skin chromophores (melanin, oxyhemoglobin and deoxyhemoglobin) from multispectral dermatological images. Based on Blind Source…

Medical Physics · Physics 2023-09-22 Mustapha Zokay , Hicham Saylani

Network-based analyses of high-throughput genomics data provide a holistic, systems-level understanding of various biological mechanisms for a common population. However, when estimating multiple networks across heterogeneous…

Tumour heterogeneity in breast cancer poses challenges in predicting outcome and response to therapy. Spatial transcriptomics technologies may address these challenges, as they provide a wealth of information about gene expression at the…

Image and Video Processing · Electrical Eng. & Systems 2023-09-19 Md Mamunur Rahaman , Ewan K. A. Millar , Erik Meijering

We present a new approach for recognition of complex graphic symbols in technical documents. Graphic symbol recognition is a well known challenge in the field of document image analysis and is at heart of most graphic recognition systems.…

Computer Vision and Pattern Recognition · Computer Science 2016-11-17 Muhammad Muzzamil Luqman , Thierry Brouard , Jean-Yves Ramel

Autonomous synthesis and characterization of inorganic materials requires the automatic and accurate analysis of X-ray diffraction spectra. For this task, we designed a probabilistic deep learning algorithm to identify complex multi-phase…

Materials Science · Physics 2021-05-27 Nathan J. Szymanski , Christopher J. Bartel , Yan Zeng , Qingsong Tu , Gerbrand Ceder

Spatial domain identification requires jointly modeling molecular signatures and physical coordinates, yet current tools frequently over-smooth biological boundaries, require user-specified cluster numbers, and lack principled multimodal…

Applications · Statistics 2026-05-18 Xin Li , Xiaofei Dong , Zhenke Duan , Lulu Shang , Xiao Wang , Xinyuan Song , Hanwen Ning , Guanyu Hu

Post-translational modifications (PTMs) serve as a dynamic chemical language regulating protein function, yet current proteomic methods remain blind to a vast portion of the modified proteome. Standard database search algorithms suffer from…

Quantitative Methods · Quantitative Biology 2025-12-16 Yuhan Chen , Shang Qu , Zhiqiang Gao , Yuejin Yang , Xiang Zhang , Sheng Xu , Xinjie Mao , Liujia Qian , Jiaqi Wei , Zijie Qiu , Chenyu You , Lei Bai , Ning Ding , Tiannan Guo , Bowen Zhou , Siqi Sun

Determining the spectral density of a molecular system immersed in a proteomic scaffold and in contact to a solvent is a fundamental challenge in the coarse-grained description of, e.g., electron and energy transfer dynamics. Once the…

Quantum Physics · Physics 2014-11-04 Leonardo A. Pachon , Paul Brumer

A fundamental goal of research in molecular biology is to understand protein structure. Protein crystallography is currently the most successful method for determining the three-dimensional (3D) conformation of a protein, yet it remains…

Artificial Intelligence · Computer Science 2014-11-17 L. Leherte , J. Glasgow , K. Baxter , E. Steeg , S. Fortier

When confronted with a substance of unknown identity, researchers often perform mass spectrometry on the sample and compare the observed spectrum to a library of previously-collected spectra to identify the molecule. While popular, this…

Chemical Physics · Physics 2019-05-07 Jennifer N. Wei , David Belanger , Ryan P. Adams , D. Sculley

We describe a scheme into which a camera is turned into an efficient tunable frequency filter of a few Hertz bandwidth in an off-axis, heterodyne optical mixing configuration, enabling to perform parallel, high-resolution coherent spectral…

Optics · Physics 2009-09-01 Michael Atlan , Michel Gross

Rapidly assaying the diversity of a bacterial species present in a sample obtained from a hospital patient or an evironmental source has become possible after recent technological advances in DNA sequencing. For several applications it is…

In this study, we present a method of pattern mining based on network theory that enables the identification of protein structures or complexes from synthetic volume densities, without the knowledge of predefined templates or human biases…

Quantitative Methods · Quantitative Biology 2022-10-18 August George , Doo Nam Kim , Trevor Moser , Ian T. Gildea , James E. Evans , Margaret S. Cheung
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