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Untargeted metabolomics generates large volumes of tandem mass spectrometry (MS/MS) data and computational annotations that can reveal molecular mechanisms across organisms and environments. Public reuse has improved through harmonized…

Databases · Computer Science 2026-05-26 Matthieu Féraud , Dina Boukhajou , Fabien Gandon , Louis-Félix Nothias

Motivation: NMR spectra are widely used in metabolomics to obtain metabolite profiles in complex biological mixtures. Common methods used to assign and estimate concentrations of metabolites involve either an expert manual peak fitting or…

Applications · Statistics 2012-05-30 Jie Hao , William Astle , Maria De Iorio , Timothy Ebbels

Uncertainty in state or model parameters is common in robotics and typically handled by acquiring system measurements that yield information about the uncertain quantities of interest. Inputs to a nonlinear dynamical system yield outcomes…

Robotics · Computer Science 2023-08-04 Parker Ewen , Gitesh Gunjal , Joey Wilson , Jinsun Liu , Challen Enninful Adu , Ram Vasudevan

Dynamical systems modeling, particularly via systems of ordinary differential equations, has been used to effectively capture the temporal behavior of different biochemical components in signal transduction networks. Despite the recent…

Quantitative Methods · Quantitative Biology 2023-01-06 Nathaniel J. Linden , Boris Kramer , Padmini Rangamani

Flux balance analysis has proven an effective tool for analyzing metabolic networks. In flux balance analysis, reaction rates and optimal pathways are ascertained by solving a linear program, in which the growth rate is maximized subject to…

Optimization and Control · Mathematics 2018-04-10 Amir Akbari , Paul I. Barton

Despite the promise of Convolutional neural network (CNN) based classification models for histopathological images, it is infeasible to quantify its uncertainties. Moreover, CNNs may suffer from overfitting when the data is biased. We show…

Computer Vision and Pattern Recognition · Computer Science 2021-11-09 Ponkrshnan Thiagarajan , Pushkar Khairnar , Susanta Ghosh

One of the major research questions regarding human microbiome studies is the feasibility of designing interventions that modulate the composition of the microbiome to promote health and cure disease. This requires extensive understanding…

Methodology · Statistics 2021-11-18 Matthew D. Koslovsky , Kristi L. Hoffman , Carrie R. Daniel , Marina Vannucci

Recently, there has been increased interest in fusing multimodal imaging to better understand brain organization. Specifically, accounting for knowledge of anatomical pathways connecting brain regions should lead to desirable outcomes such…

Applications · Statistics 2018-03-02 Ixavier A. Higgins , Suprateek Kundu , Ying Guo

The introduction of the Segment Anything Model (SAM) has paved the way for numerous semantic segmentation applications. For several tasks, quantifying the uncertainty of SAM is of particular interest. However, the ambiguous nature of the…

Computer Vision and Pattern Recognition · Computer Science 2025-07-30 Timo Kaiser , Thomas Norrenbrock , Bodo Rosenhahn

Predictive dynamical models for marine ecosystems are used for a variety of needs. Due to sparse measurements and limited understanding of the myriad of ocean processes, there is however significant uncertainty. There is model uncertainty…

Computational Engineering, Finance, and Science · Computer Science 2023-06-06 Abhinav Gupta , Pierre F. J. Lermusiaux

A key factor in ensuring the accuracy of computer simulations that model physical systems is the proper calibration of their parameters based on real-world observations or experimental data. Inevitably, uncertainties arise, and Bayesian…

Computational Engineering, Finance, and Science · Computer Science 2026-02-25 Daniel Andrés Arcones , Martin Weiser , Phaedon-Stelios Koutsourelakis , Jörg F. Unger

Feature selection represents a measure to reduce the complexity of high-dimensional datasets and gain insights into the systematic variation in the data. This aspect is of specific importance in domains that rely on model interpretability,…

Machine Learning · Computer Science 2022-09-07 Anna Jenul , Stefan Schrunner , Jürgen Pilz , Oliver Tomic

Cognitive diagnosis models have been widely used in different areas, especially intelligent education, to measure users' proficiency levels on knowledge concepts, based on which users can get personalized instructions. As the measurement is…

Computers and Society · Computer Science 2024-03-25 Fei Wang , Qi Liu , Enhong Chen , Chuanren Liu , Zhenya Huang , Jinze Wu , Shijin Wang

We consider nonparametric measurement error density deconvolution subject to heteroscedastic measurement errors as well as symmetry about zero and shape constraints, in particular unimodality. The problem is motivated by applications where…

Methodology · Statistics 2020-02-19 Ya Su , Anirban Bhattacharya , Yan Zhang , Nilanjan Chatterjee , Raymond J. Carroll

Metabolomic data sets provide a direct read-out of cellular phenotypes and are increasingly generated to study biological questions. Our previous work revealed the potential of analyzing extracellular metabolomic data in the context of the…

Molecular Networks · Quantitative Biology 2016-06-10 Maike K. Aurich , Ronan M. T. Fleming , Ines Thiele

Energy-Based Models (EBMs) have proven to be a highly effective approach for modelling densities on finite-dimensional spaces. Their ability to incorporate domain-specific choices and constraints into the structure of the model through…

Machine Learning · Computer Science 2023-02-24 Jen Ning Lim , Sebastian Vollmer , Lorenz Wolf , Andrew Duncan

Accurate modeling of bacterial biofilm growth is essential for understanding their complex dynamics in biomedical, environmental, and industrial settings. These dynamics are shaped by a variety of environmental influences, including the…

Computational Engineering, Finance, and Science · Computer Science 2025-12-18 Lukas Fritsch , Hendrik Geisler , Jan Grashorn , Felix Klempt , Meisam Soleimani , Matteo Broggi , Philipp Junker , Michael Beer

Purpose: Factor analysis (FA) has become part and parcel in metabolic syndrome (MBS) research. Both exploration- and confirmation-driven factor analyzes are rampant. However, factor analytic results on MBS differ widely. A situation that is…

Applications · Statistics 2016-09-09 Carel F. W. Peeters , James Dziura , Floryt van Wesel

Motor behaviour analysis is essential to biomedical research and clinical diagnostics as it provides a non-invasive strategy for identifying motor impairment and its change caused by interventions. State-of-the-art instrumented movement…

Computer Vision and Pattern Recognition · Computer Science 2021-04-07 Biagio Brattoli , Uta Buechler , Michael Dorkenwald , Philipp Reiser , Linard Filli , Fritjof Helmchen , Anna-Sophia Wahl , Bjoern Ommer

In the presence of modeling errors, the mainstream Bayesian methods seldom give a realistic account of uncertainties as they commonly underestimate the inherent variability of parameters. This problem is not due to any misconception in the…

Applications · Statistics 2020-05-19 Omid Sedehi , Costas Papadimitriou , Lambros S. Katafygiotis