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At least 55 records · Page 3

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

A general adaptive modeling algorithm for selection and validation of coarse-grained models of atomistic systems is presented. A Bayesian framework is developed to address uncertainties in parameters, data, and model selection. Algorithms for computing output sensitivities to parameter variances, model evidence and posterior model plausibilities for given data, and for computing what are referred to as Occam Categories in reference to a rough measure of model simplicity, make up components of the overall approach. Computational results are provided for representative applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A Bayesian Framework for Milling Stability Prediction and Reverse Parameter Identification

This paper describes a physics-guided Bayesian framework for identifying the milling stability boundary and system parameters through iterative testing. Prior uncertainties for the parameters are identified through physical simulation and literature reviews, without physical testing of the actual milling system. Those uncertainties are then propagated to the stability map using a physics-based stability model, which is used to suggest a test point. The uncertainties are updated based on the new information acquired from the cutting test to form a new probability distribution, called the posterior. Finally, the posterior are compared to measured values for the stability boundary and system parameters to evaluate the approach. Based on experimental observations, the advantages and disadvantages of using a physics-guided model are discussed.

Cornelius, Aaron↗

Bayesian analysis of inflation: Parameter estimation for single field models

Future astrophysical data sets promise to strengthen constraints on models of inflation, and extracting these constraints requires methods and tools commensurate with the quality of the data. In this paper we describe ModeCode, a new, publicly available code that computes the primordial scalar and tensor power spectra for single-field inflationary models. ModeCode solves the inflationary mode equations numerically, avoiding the slow roll approximation. It is interfaced with CAMB and CosmoMC to compute cosmic microwave background angular power spectra and perform likelihood analysis and parameter estimation. ModeCode is easily extendable to additional models of inflation, and future updates will include Bayesian model comparison. Errors from ModeCode contribute negligibly to the error budget for analyses of data from Planck or other next generation experiments. We constrain representative single-field models ({phi}{sup n} with n=2/3, 1, 2, and 4, natural inflation, and 'hilltop' inflation) using current data, and provide forecasts for Planck. From current data, we obtain weak but nontrivial limits on the post-inflationary physics, which is a significant source of uncertainty in the predictions of inflationary models, while we find that Planck will dramatically improve these constraints. In particular, Planck will link the inflationary dynamics with the post-inflationary growth of the horizon, and thus begin to probe the ''primordial dark ages'' between TeV and grand unified theory scale energies.

79 ASTRONOMY AND ASTROPHYSICS↗

Bayesian algorithms for recovering structure from single-particle diffraction snapshots of unknown orientation: a comparison

X-ray free-electron lasers are being used to determine the three-dimensional structure of objects from random snapshots. The two apparently very different Bayesian algorithms capable of performing this at ultra-low signal are fundamentally the same. The advent of X-ray free-electron lasers promises the possibility to determine the structure of individual particles such as microcrystallites, viruses and biomolecules from single-shot diffraction snapshots obtained before the particle is destroyed by the intense femtosecond pulse. This program requires the ability to determine the orientation of the particle giving rise to each snapshot at signal levels as low as ~10{sup −2} photons per pixel. Two apparently different approaches have recently demonstrated this capability. Here we show they represent different implementations of the same fundamental approach, and identify the primary factors limiting their performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Localization of a radioactive source in an urban environment using Bayesian Metropolis methods [Bayesian Metropolis methods for source localization in an urban environment]

Here, we present a method for localizing an unknown source of radiation in an urban environment using a distributed detector network. This method employs statistical parameter estimation techniques, relying on an approximation for the response of a detector to the source based on a simplified model of the underlying transport phenomena, combined with a Metropolis-type sampler that is modified to propagate the effect of fixed epistemic uncertainties in the material macroscopic cross sections of objects in the scene. We apply this technique to data collected during a measurement campaign conducted in a realistic analog for an urban scene using a network of six mobile detectors. Our initial results are able to localize the source to within approximately 8 m over a scene of size 300 m 200 m in two independent trials with 30 min count times, including a characterization of the uncertainty associated with the poorly known macroscopic cross sections of objects in the scene. In these measurements, the nearest detectors were between 20 m to 30 m from the source, and recorded count rates between approximately 3 and 13 times background. A few detectors had line-of-sight to the source, while the majority were obscured by objects present in the scene. After extending our model to account for the orientation of the detectors and correcting for anomalies in the measurement data we were able to further improve the localization accuracy to approximately 2 m in both trials.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A Bayesian approach to calibrating hydrogen flame kinetics using many experiments and parameters

First-principles Markov Chain Monte Carlo sampling is used to investigate uncertainty quantification and uncertainty propagation in parameters describing hydrogen kinetics. Specifically, we sample the posterior distribution for thirty-one parameters focusing on the H 2 O 2 and HO 2 reactions resulting from conditioning on ninety-one experiments. Established literature values are used for the remaining parameters in the mechanism as well as other thermodynamic and transport data needed to specify fluid properties. The samples are computed using an affine invariant sampler starting with broad, noninformative priors. Autocorrelation analysis shows that O(1M) samples are sufficient to obtain a reasonable sampling of the posterior. The resulting distribution identifies strong positive and negative correlations and several non-Gaussian characteristics. Using samples drawn from the posterior, we investigate the impact of parameter uncertainty on the prediction of two more complex flames: a 2D premixed flame kernel and the ignition of a hydrogen jet issuing into a heated chamber. The former represents a combustion regime similar to the target experiments used to calibrate the mechanism and the latter represents a different combustion regime. For the premixed flame, the net amount of product after a given time interval has a standard deviation of less than 2% whereas the standard deviation of the ignition time for the jet is more than 10%. The samples used for these studies are posted online. These results indicate the degree to which parameters consistent with the target experiments constrain predicted behavior in different combustion regimes. Finally, this process provides a framework for both identifying reactions for further study from candidate mechanisms as well as combining uncertainty quantification and propagation to, ultimately, tie uncertainty in laboratory flame experiments to uncertainty in end-use numerical predictions of more complicated scenarios.

97 MATHEMATICS AND COMPUTING↗

An adaptive importance sampling algorithm for Bayesian inversion with multimodal distributions

Parametric uncertainties are encountered in the simulations of many physical systems, and may be reduced by an inverse modeling procedure that calibrates the simulation results to observations on the real system being simulated. Following Bayes' rule, a general approach for inverse modeling problems is to sample from the posterior distribution of the uncertain model parameters given the observations. However, the large number of repetitive forward simulations required in the sampling process could pose a prohibitive computational burden. This difficulty is particularly challenging when the posterior is multimodal. We present in this paper an adaptive importance sampling algorithm to tackle these challenges. Two essential ingredients of the algorithm are: 1) a Gaussian mixture (GM) model adaptively constructed as the proposal distribution to approximate the possibly multimodal target posterior, and 2) a mixture of polynomial chaos (PC) expansions, built according to the GM proposal, as a surrogate model to alleviate the computational burden caused by computational-demanding forward model evaluations. In three illustrative examples, the proposed adaptive importance sampling algorithm demonstrates its capabilities of automatically finding a GM proposal with an appropriate number of modes for the specific problem under study, and obtaining a sample accurately and efficiently representing the posterior with limited number of forward simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗