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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 865 records · Page 48

Signal analysis of NEMS sensors at the output of a chromatography column

This article introduces a joined Bayesian estimation of gas samples issued from a gas chromatography column (GC) coupled with a NEMS sensor based on Giddings Eyring microscopic molecular stochastic model. The posterior distribution is sampled using a Monte Carlo Markov Chain and Gibbs sampling. Parameters are estimated using the posterior mean. This estimation scheme is finally applied on simulated and real datasets using this molecular stochastic forward model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantifying and Reducing Curve-Fitting Uncertainty in Isc: Preprint

Current-voltage (I-V) curve measurements of photovoltaic (PV) devices are used to determine performance parameters and to establish traceable calibration chains. Measurement standards specify localized curve fitting methods, e.g., straight-line interpolation/extrapolation of the I-V curve points near short-circuit current, Isc. By considering such fits as statistical linear regressions, uncertainties in the performance parameters are readily quantified. However, the legitimacy of such a computed uncertainty requires that the model be a valid (local) representation of the I-V curve and that the noise be sufficiently well characterized. Using more data points often has the advantage of lowering the uncertainty. However, more data points can make the uncertainty in the fit arbitrarily small, and this fit uncertainty misses the dominant residual uncertainty due to so-called model discrepancy. Using objective Bayesian linear regression for straight-line fits for Isc, we investigate an evidence-based method to automatically choose data windows of I-V points with reduced model discrepancy. We also investigate noise effects. Uncertainties, aligned with the Guide to the Expression of Uncertainty in Measurement (GUM), are quantified throughout.

14 SOLAR ENERGY↗

Probabilistic methods for sensitivity analysis and calibration in the NASA challenge problem

In this study, a series of algorithms are proposed to address the problems in the NASA Langley Research Center Multidisciplinary Uncertainty Quantification Challenge. A Bayesian approach is employed to characterize and calibrate the epistemic parameters based on the available data, whereas a variance-based global sensitivity analysis is used to rank the epistemic and aleatory model parameters. A nested sampling of the aleatory–epistemic space is proposed to propagate uncertainties from model parameters to output quantities of interest.

97 MATHEMATICS AND COMPUTING↗

Bayesian Inference applied to the Solubility of Phase-3 and Phase-5

This Section covers an introduction to the objectives and techniques used in this analysis. The objectives of the report are given in Subsection 1.1. An introduction to aqueous thermodynamics and how variance might propagate through the relevant thermodynamic equations is given in Subsection 1.2. An introduction to Bayesian inference and its application to thermodynamic modeling is given in Subsection 1.3.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Local coexistence of VO 2 phases revealed by deep data analysis

We report a synergistic approach of micro-Raman spectroscopic mapping and deep data analysis to study the distribution of crystallographic phases and ferroelastic domains in a defected Al-doped VO 2 microcrystal. Bayesian linear unmixing revealed an uneven distribution of the T phase, which is stabilized by the surface defects and uneven local doping that went undetectable by other classical analysis techniques such as PCA and SIMPLISMA. This work demonstrates the impact of information recovery via statistical analysis and full mapping in spectroscopic studies of vanadium dioxide systems, which is commonly substituted by averaging or single point-probing approaches, both of which suffer from information misinterpretation due to low resolving power.

36 MATERIALS SCIENCE↗

The best inflationary models after Planck

We compute the Bayesian evidence and complexity of 193 slow-roll single-field models of inflation using the Planck 2013 Cosmic Microwave Background data, with the aim of establishing which models are favoured from a Bayesian perspective. Our calculations employ a new numerical pipeline interfacing an inflationary effective likelihood with the slow-roll library ASPIC and the nested sampling algorithm MultiNest. The models considered represent a complete and systematic scan of the entire landscape of inflationary scenarios proposed so far. Our analysis singles out the most probable models (from an Occam's razor point of view) that are compatible with Planck data, while ruling out with very strong evidence 34% of the models considered. We identify 26% of the models that are favoured by the Bayesian evidence, corresponding to 15 different potential shapes. If the Bayesian complexity is included in the analysis, only 9% of the models are preferred, corresponding to only 9 different potential shapes. These shapes are all of the plateau type.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantitative Uncertainty Analysis for Diffraction

Current software uses a least squares statistical method. For each model parameter, current software yields a point estimate and estimated standard error for each point estimate. In contrast, we have employed a Bayesian approach with sampling algorithm to provide a full posterior probability density function on each model parameter. This yields a different type of solution (probabilistic) with better fidelity. The Quantitative Uncertainty Analysis for Diffraction (QUAD) package returns a matrix of affect model parameters as a function of iteration through the MCMC analysis. QUAD is a Python code that allows for analysis of X-ray and neutron diffraction data to infer the structure of materials with quantifiable certainty. The code uses Bayesian statistics and Markov chain sampling algorithms to create posterior probability distributions on all material structure parameters that are modeled by a researcher. The statistical packages use the open source GSASII project as a library to calculate model diffraction patterns.

Fancher, ChristopherM↗

Limitations of polynomial chaos expansions in the Bayesian solution of inverse problems

Polynomial chaos expansions are used to reduce the computational cost in the Bayesian solutions of inverse problems by creating a surrogate posterior that can be evaluated inexpensively. We show, by analysis and example, that when the data contain significant information beyond what is assumed in the prior, the surrogate posterior can be very different from the posterior, and the resulting estimates become inaccurate. One can improve the accuracy by adaptively increasing the order of the polynomial chaos, but the cost may increase too fast for this to be cost effective compared to Monte Carlo sampling without a surrogate posterior.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Exploring the physics of cesium lead halide perovskite quantum dots via Bayesian inference of the photoluminescence spectra in automated experiment

The unique optoelectronic properties of metal halide perovskite quantum dots (QDs) make them promising candidates for applications in light-emitting diodes (LEDs), scintillators, and other photonic devices. The automated micropipetting synthesis platform equipped with an optical reader enables the opportunity for high throughput synthesis and photoluminescent (PL) characterization of metal halide perovskite QDs for the first time. Here, we explore the compositional dependence of the PL behavior and stability of the combinatorial library of cesium lead halide (CsPbX 3 ) perovskites QDs via the automated platform. To study the stability of synthesized QDs in the binary and ternary configurations, we study the time-dependent PL properties using previously developed machine learning analysis. Additionally, to systematically explore the PL behavior in the ternary CsPbX 3 QDs system, we introduce the Bayesian inference framework that allows the probabilistic fit of multiple models to the PL data and establishes both optimal model and model parameter robustly. Furthermore, these behaviors can be used as a control parameter for the navigation of the multidimensional compositional spaces in automated synthesis. Furthermore, this analysis shows the nonuniformity of the PL peak behavior in the ternary CsPbX 3 QDs system. Further, the analysis confirms narrow size distribution and good quality of CsPbBr 3 QDs alloyed with low concentrations of iodide and chloride. We note that Bayesian Inference fit parameters can be further used as a control signal for navigation of the chemical spaces in automated synthesis.

36 MATERIALS SCIENCE↗

Multimodal Bayesian registration of noisy functions using Hamiltonian Monte Carlo

Functional data registration is a necessary processing step for many applications. The observed data can be inherently noisy, often due to measurement error or natural process uncertainty; which most functional alignment methods cannot handle. A pair of functions can also have multiple optimal alignment solutions, which is not addressed in current literature. In this paper, a flexible Bayesian approach to functional alignment is presented, which appropriately accounts for noise in the data without any pre-smoothing required. Additionally, by running parallel MCMC chains, the method can account for multiple optimal alignments via the multi-modal posterior distribution of the warping functions. To most efficiently sample the warping functions, the approach relies on a modification of the standard Hamiltonian Monte Carlo to be well-defined on the infinite-dimensional Hilbert space. In this work, this flexible Bayesian alignment method is applied to both simulated data and real data sets to show its efficiency in handling noisy functions and successfully accounting for multiple optimal alignments in the posterior; characterizing the uncertainty surrounding the warping functions.

97 MATHEMATICS AND COMPUTING↗

Proxy-based Bayesian inversion of strain tensor data measured during well tests

Recent instrument developments have made it possible to measure the strain tensor caused by injecting or pumping fluid from aquifers or reservoirs, but the full value of these data is limited because the long runtimes of poroelastic forward models makes it impractical to use many inversion schemes. This limits the interpretation of strain data for managing the recovery of resources or storage of wastes in the subsurface. This paper describes a method of inverting deformation data using a poroelastic numerical simulator so the results can be used to manage reservoirs or aquifers. We developed a workflow designed to reduce the number of simulations sufficiently to make it feasible to use DREAMzs, an advanced Bayesian inversion method that translates the uncertainties from different sources into unbiased posterior parameter distributions and uncertainty envelopes around the field data. Using a KNN proxy model for the poroelastic simulator is key to reducing the overall computations, and the workflow includes a strategy for ensuring the proxy model results converge on the results from the simulator. The workflow is tested using an idealized example that verifies the ability to correctly identify parameters and characterize noise used to perturb the data. Field data from an injection test at an oil reservoir near Tulsa, Oklahoma, are also used to evaluate the efficacy of the workflow with a real dataset. The workflow identified 265 history matching solutions out of 1240 total simulation runs (21% acceptance ratio), where the results were used to characterize posterior parameter distribution and evaluate the prediction uncertainty. Furthermore, this workflow is significant because it enables strain tensor, or other geomechanical measurements to be interpreted to guide decision-making during energy and environmental processes in the subsurface.

42 ENGINEERING↗

Optimization of Thermal Conductance at Interfaces Using Machine Learning Algorithms

We report optimization of thermal transport across the interface of two different materials is critical to micro-/nanoscale electronic, photonic, and phononic devices. Although several examples of compositional intermixing at the interfaces having a positive effect on interfacial thermal conductance (ITC) have been reported, an optimum arrangement has not yet been determined because of the large number of potential atomic configurations and the significant computational cost of evaluation. On the other hand, computation-driven materials design efforts are rising in popularity and importance. Yet, the scalability and transferability of machine learning models remain as challenges in creating a complete pipeline for the simulation and analysis of large molecular systems. In this work we present a scalable Bayesian optimization framework, which leverages dynamic spawning of jobs through the Message Passing Interface (MPI) to run multiple parallel molecular dynamics simulations within a parent MPI job to optimize heat transfer at the silicon and aluminum (Si/Al) interface. We found a maximum of 50% increase in the ITC when introducing a two-layer intermixed region that consists of a higher percentage of Si. Because of the random nature of the intermixing, the magnitude of increase in the ITC varies. We observed that both homogeneity/heterogeneity of the intermixing and the intrinsic stochastic nature of molecular dynamics simulations account for the variance in ITC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The phase-space structure of nearby dark matter as constrained by the SDSS

Previous studies using numerical simulations have demonstrated that the shape of the cosmic web can be described by studying the Lagrangian displacement field. We extend these analyses, showing that it is now possible to perform a Lagrangian description of cosmic structure in the nearby Universe based on large-scale structure observations. Building upon recent Bayesian large-scale inference of initial conditions, we present a cosmographic analysis of the dark matter distribution and its evolution, referred to as the dark matter phase-space sheet, in the nearby universe as probed by the Sloan Digital Sky Survey main galaxy sample. We consider its stretchings and foldings using a tetrahedral tessellation of the Lagrangian lattice. The method provides extremely accurate estimates of nearby density and velocity fields, even in regions of low galaxy density. It also measures the number of matter streams, and the deformation and parity reversals of fluid elements, which were previously thought inaccessible using observations. We illustrate the approach by showing the phase-space structure of known objects of the nearby Universe such as the Sloan Great Wall, the Coma cluster and the Boötes void. We dissect cosmic structures into four distinct components (voids, sheets, filaments, and clusters), using the Lagrangian classifiers DIVA, ORIGAMI, and a new scheme which we introduce and call LICH. Because these classifiers use information other than the sheer local density, identified structures explicitly carry physical information about their formation history. Accessing the phase-space structure of dark matter in galaxy surveys opens the way for new confrontations of observational data and theoretical models. We have made our data products publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗

Assessing the Quality of Bioforensic Signatures

We present a mathematical framework for assessing the quality of signature systems in terms of fidelity, cost, risk, and utility—a method we refer to as Signature Quality Metrics (SQM). We demonstrate the SQM approach by assessing the quality of a signature system designed to predict the culture medium used to grow a microorganism. The system consists of four chemical assays designed to identify various ingredients that could be used to produce the culture medium. The analytical measurements resulting from any combination of these four assays can be used in a Bayesian network to predict the probabilities that the microorganism was grown using one of eleven culture media. We evaluated fifteen combinations of the signature system by removing one or more of the assays from the Bayes network. We demonstrated that SQM can be used to distinguish between the various combinations in terms of attributes of interest. The approach assisted in clearly identifying assays that were least informative, largely in part because they only could discriminate between very few culture media, and in particular, culture media that are rarely used. There are limitations associated with the data that were used to train and test the signature system. Consequently, our intent is not to draw formal conclusions regarding this particular bioforensic system, but rather to illustrate an analytical approach that could be useful in comparing one signature system to another.

Bayesian networks↗

pnnl/MCRASTA

McRasta (Markov Chain Rate and State Analysis) was developed to estimate parameter uncertainty in constitutive friction models via Bayesian inverse and Markov Chain Monte Carlo (MCMC) methods.

Fichera, Marissa [Pacific Northwest National Labor↗

Introduction in IND and recursive partitioning

This manual describes the IND package for learning tree classifiers from data. The package is an integrated C and C shell re-implementation of tree learning routines such as CART, C4, and various MDL and Bayesian variations. The package includes routines for experiment control, interactive operation, and analysis of tree building. The manual introduces the system and its many options, gives a basic review of tree learning, contains a guide to the literature and a glossary, and lists the manual pages for the routines and instructions on installation.

Buntine, Wray↗

Introduction to IND and recursive partitioning, version 1.0

This manual describes the IND package for learning tree classifiers from data. The package is an integrated C and C shell re-implementation of tree learning routines such as CART, C4, and various MDL and Bayesian variations. The package includes routines for experiment control, interactive operation, and analysis of tree building. The manual introduces the system and its many options, gives a basic review of tree learning, contains a guide to the literature and a glossary, lists the manual pages for the routines, and instructions on installation.

Buntine, Wray↗

Operations on Graphical Models with Plates

This paper explains how graphical models, for instance Bayesian or Markov networks, can be extended to model problems in data analysis and learning. This provides a unified framework that combines lessons learned from the artificial intelligence, statistical and connectionist communities. This also offers a set of principles for developing a software generator for data analysis, whereby a learning or discovery system can be compiled from specifications. Many of the popular learning algorithms can be compiled in this way from graphical specifications. While in a sense this paper is a multidisciplinary review of learning, the main contribution here is the presentation of the material within the unifying framework of graphical models, and the observation that, as a result, the process of developing learning algorithms can be partly automated.

Buntine, Wray L.↗