A Bayesian framework for adaptive selection, calibration, and validation of coarse-grained models of atomistic systems

DOI10.1016/J.JCP.2015.03.071zbMATH Open1349.62078OpenAlexW2041229203MaRDI QIDQ350057FDOQ350057

Authors: Kathryn Farrell, J. Tinsley Oden, Danial Faghihi 

Publication date: 5 December 2016

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jcp.2015.03.071

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zbMATH Keywords

Bayesian inferencemodel validationcoarse graining modelsmodel plausibilityoutput sensitivities

Mathematics Subject Classification ID

Bayesian inference (62F15)

Cites Work

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• Making best use of model evaluations to compute sensitivity indices
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• General diffuse-interface theories and an approach to predictive tumor growth modeling
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• A systematic approach to model validation based on Bayesian updates and prediction related rejection criteria
• On the Relative Importance of Input Factors in Mathematical Models
• Virtual model validation of complex multiscale systems: applications to nonlinear elastostatics
• Calibration and validation of coarse-grained models of atomic systems: application to semiconductor manufacturing
• Selection and assessment of phenomenological models of tumor growth
• Divergence Estimation for Multidimensional Densities Via $k$-Nearest-Neighbor Distances
• PRIOR AND POSTERIOR ROBUST STOCHASTIC PREDICTIONS FOR DYNAMICAL SYSTEMS USING PROBABILITY LOGIC

Cited In (31)

• A framework for strategic discovery of credible neural network surrogate models under uncertainty
• An iterative Bayesian filtering framework for fast and automated calibration of DEM models
• Bayesian modeling of inconsistent plastic response due to material variability
• Modeling uncertainties in molecular dynamics simulations using a stochastic reduced-order basis
• A hierarchical Bayesian framework for force field selection in molecular dynamics simulations
• Selection and validation of predictive models of radiation effects on tumor growth based on noninvasive imaging data
• The effect of prior probabilities on quantification and propagation of imprecise probabilities resulting from small datasets
• Bayesian model calibration for diblock copolymer thin film self-assembly using power spectrum of microscopy data and machine learning surrogate
• Adaptive selection and validation of models of complex systems in the presence of uncertainty
• Calibration and validation of coarse-grained models of atomic systems: application to semiconductor manufacturing
• A Riemannian stochastic representation for quantifying model uncertainties in molecular dynamics simulations
• Bayesian operator inference for data-driven reduced-order modeling
• Representing Model Inadequacy: A Stochastic Operator Approach
• Optimal design of validation experiments for the prediction of quantities of interest
• Bayesian-based predictions of COVID-19 evolution in Texas using multispecies mixture-theoretic continuum models
• Predictive coarse-graining
• Selection, calibration, and validation of models of tumor growth
• A fully coupled space-time multiscale modeling framework for predicting tumor growth
• Stochastic symplectic reduced-order modeling for model-form uncertainty quantification in molecular dynamics simulations in various statistical ensembles
• Bayesian identification of the tendon fascicle's structural composition using finite element models for helical geometries
• A scalable framework for multi-objective PDE-constrained design of building insulation under uncertainty
• Model selection for assessing the effects of doxorubicin on triple-negative breast cancer cell lines
• A predictive multiphase model of silica aerogels for building envelope insulations
• Leveraging Bayesian analysis to improve accuracy of approximate models
• Optimizing combination therapy in a murine model of HER2+ breast cancer
• Toward selecting optimal predictive multiscale models
• Uncertainty quantification in MD simulations. II: Bayesian inference of force-field parameters
• Coarse-graining molecular dynamics models using an extended Galerkin projection method
• Bayesian Inference of Atomic Diffusivity in a Binary Ni/Al System Based on Molecular Dynamics
• Adaptive multiscale predictive modelling
• Stochastic model corrections for reduced Lotka-Volterra models exhibiting mutual, commensal, competitive, and predatory interactions

Uses Software

• CHARMM
• QUESO

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