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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Data-driven prediction of scaling and ignition of inertial confinement fusion experiments

Recent advances in inertial confinement fusion (ICF) at the National Ignition Facility (NIF), including ignition and energy gain, are enabled by a close coupling between experiments and high-fidelity simulations. Neither simulations nor experiments can fully constrain the behavior of ICF implosions on their own, meaning pre- and postshot simulation studies must incorporate experimental data to be reliable. Linking past data with simulations to make predictions for upcoming designs and quantifying the uncertainty in those predictions has been an ongoing challenge in ICF research. We have developed a data-driven approach to prediction and uncertainty quantification that combines large ensembles of simulations with Bayesian inference and deep learning. The approach builds a predictive model for the statistical distribution of key performance parameters, which is jointly informed by past experiments and physics simulations. The prediction distribution captures the impact of experimental uncertainty, expert priors, design changes, and shot-to-shot variations. We have used this new capability to predict a 10× increase in ignition probability between Hybrid-E shots driven with 2.05 MJ compared to 1.9 MJ, and validated our predictions against subsequent experiments. We describe our new Bayesian postshot and prediction capabilities, discuss their application to NIF ignition and validate the results, and finally investigate the impact of data sparsity on our prediction results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

A hierarchical Bayesian model for background variation in radiation source localization

In this paper, we apply a new model to account for varying background radiation in radiological source localization. We present a hierarchical Bayesian model that simultaneously infers background and source location parameters without requiring separate estimation of the background radiation at each detector location. We employ a simplified photon transport model to reduce the computational expense of Bayesian model calibration. Furthermore, we demonstrate the model accuracy by localizing a cesium-137 source in a simulated city block, and we analyze experimental field measurements with varying background. In both cases, the model provides sufficient fidelity that we can locate the source while simultaneously estimating background radiation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Bayesian uncertainty quantification for nuclear matter incompressibility

Within a Bayesian statistical framework using the standard Skyrme-Hartree-Fock model, the maximum a posteriori (MAP) values and uncertainties of nuclear matter incompressibility and isovector interaction parameters are inferred from the experimental data of giant resonances and neutron-skin thicknesses of typical heavy nuclei. Furthermore, with the uncertainties of the isovector interaction parameters constrained by the data of the isovector giant dipole resonance and the neutron-skin thickness, we have obtained K 0 = 223$^{+7}_{–8}$ MeV at 68% confidence level using the data of the isoscalar giant monopole resonance in 208 Pb measured at the Research Center for Nuclear Physics (RCNP), Japan, and at the Texas A&M University, USA. Although the corresponding 120 Sn data gives a MAP value for K 0 about 5 MeV smaller than the 208 Pb data, there are significant overlaps in their posterior probability distribution functions.

190 ≤ A ≤ 219↗
DOE OSTI2019

Anomaly Detection in Partially Observed Traffic Networks

This paper addresses the problem of detecting anomalous activity in traffic networks where the network is not directly observed. Given knowledge of what the node-tonode traffic in a network should be, any activity that differs significantly from this baseline would be considered anomalous. We propose a Bayesian hierarchical model for estimating the traffic rates and detecting anomalous changes in the network. The probabilistic nature of the model allows us to perform statistical goodness-of-fit tests to detect significant deviations from a baseline network. We show that due to the more defined structure of the hierarchical Bayesian model, such tests perform well even when the empirical models estimated by the EM algorithm are misspecified. Finally, we apply our model to both simulated and real datasets to demonstrate its superior performance over existing alternatives.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Neutron Drip Line in the Ca Region from Bayesian Model Averaging

The region of heavy calcium isotopes forms the frontier of experimental and theoretical nuclear structure research where the basic concepts of nuclear physics are put to stringent test. The recent discovery of the extremely neutron-rich nuclei around 60 Ca and the experimental determination of masses for 55-57 Ca provide unique information about the binding energy surface in this region. To assess the impact of these experimental discoveries on the nuclear landscape’s extent, we use global mass models and statistical machine learning to make predictions, with quantified levels of certainty, for bound nuclides between Si and Ti. Using a Bayesian model averaging analysis based on Gaussian-process-based extrapolations we introduce the posterior probability for each nucleus to be bound to neutron emission. We discover that extrapolations for drip-line locations, at which the nuclear binding ends, are consistent across the global mass models used, in spite of significant variations between their raw predictions. In particular, considering the current experimental information and current global mass models, we suggest that 68 Ca has an average posterior probability p ex ≈ 76 % to be bound to two-neutron emission while the nucleus 61 Ca is likely to decay by emitting a neutron (p ex ≈ 46 % ).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

Final Report, DOE Early Career Award: Predictive modeling of complex physical systems: new tools for statistical inference, uncertainty quantification, and experimental design

Predictive simulation of complex physical systems increasingly rests on the interplay of experimental observations with computational models. Key inputs, parameters, or structural aspects of models may be incomplete or unknown, and must be developed from indirect and limited observations. At the same time, quantified uncertainties are needed to qualify computational predictions in the support of design and decision-making. In this context, Bayesian statistics provides a foundation for inference from noisy and limited data, but at prohibitive computional expense. This project intends to make rigorous predictive modeling *feasible* in complex physical systems, via accelerated and scalable tools for uncertainty quantification, Bayesian inference, and experimental design. Specific objectives are as follows: 1. Develop adaptive posterior approximations and dimensionality reduction approaches for Bayesian inference in high-dimensional nonlinear systems. 2. Extend accelerated Bayesian methodologies to large-scale {\em sequential} data assimilation, fully treating nonlinear models and non-Gaussian state and parameter distributions. 3. Devise efficient surrogate-based methods for Bayesian model selection and the learning of model structure. 4. Develop scalable simulation/optimization approaches to nonlinear Bayesian experimental design, for both parameter inference and model selection. 5. Demonstrate these inferential tools on chemical kinetic models in reacting flow, constructing and refining thermochemical and electrochemical models from limited data. Demonstrate Bayesian filtering on canonical stochastic PDEs and in the dynamic estimation of inhomogeneous subsurface properties and flow fields.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Differentiable Multiphysics Codes: A Breakthrough Technology for Simulation and Computing

This document summarizes the findings of a strategic planning exercise commissioned by the Weapons Simulation and Computing, Computational Physics (WSC/CP) program at the Lawrence Livermore National Laboratory (LLNL) in FY24. During the year, the committee met with multiple stakeholder communities to gather input, opinions, suggestions and concerns which have been incorporated throughout this document. The key findings from this exercise are summarized: • The development of multiphysics modelling and simulation (mod/sim) codes and software technologies, their deployment on exascale compute platforms, and their broad adoption across the NNSA is a major success of the Advanced Simulation and Computing (ASC) program and the Exascale Computing Project (ECP). Sustained investment in these core technologies is essential. • Today’s state of the art involves running ensembles of O(100K) simulations to perform uncertainty quantification (UQ) and design studies using multiple statistical methods such as Bayesian optimization to understand sensitivities of our models and explore parameterized design spaces. Even with exascale computing, we are practically limited to O(10) parameters in these studies since the number of simulations required to sample the space scales exponentially with the number of design parameters. • The data from these simulation ensembles is increasingly being used to train machine learned (ML) surrogates (or reduced order models, ROMs) which can then be used for optimization or real time design exploration. However, the trained surrogates are still limited in the number of parameters they can represent due to the sampling limitations previously noted. • Augmenting our suite of integrated multiphysics simulation codes, both current and emerging, with the ability to compute gradients (solution derivatives) of arbitrary simulation outputs with respect to (some or all) simulation inputs would be a breakthrough technology, opening the door to a new era of efficient and automated inverse design based on verified and validated mod/sim capabilities. • This capability, which we refer to as differentiable multiphysics codes (DMCs), would revolutionize both UQ and optimization studies by breaking the curse of dimensionality that presently limits our “gradient-free” ensemble based computing approach. A similar breakthrough occurred in the AI/ML community once the ability to compute gradients of arbitrary loss functions using back-propagation became commonplace. Gradient information from the multiphysics codes can also be used to dramatically improve the efficiency and scale of training of ML/ROM surrogates for rapid assessments. • Achieving this in our suite of codes will be a grand challenge, similar to the amount of effort that was required to transition from CPU to GPU computing. It will require buy-in from the entire WSC/CP program and beyond, including all integrated codes, physics and engineering models, third-party library dependencies and performance portability abstractions. It will also require investment in research and development of numerical methods for computing adjoints of coupled physics across multiple adaptively refined moving meshes and of stochastic (Monte Carlo) and mesh free (SPH) methods. • New software and numerical techniques, largely pioneered by the AI/ML community, make this feasible. Chief among these is automatic differentiation (AD), the ability to employ AD at point-wise locations in a physics calculation (instead of traditional black-box approaches) and the ability to perform “back-propagation in time” (or reverse mode AD) for non-linear partial differential equations (PDEs). Fundamentally, the conclusion of this strategic planning exercise is that the time is right to undertake a large scale effort in WSC, centered on the existing integrated codes, to continue the natural evolution of mod/sim in the age of AI/ML. Instead of attempting to replace mod/sim with purely data driven AI/ML models, we believe the key to success is to integrate AI/ML by building on top of the decades of hard-won knowledge and the verified/validated multiphysics modelling capability that is the hallmark of the ASC program.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

Using a Simple Binomial Model to Assess Improvement in Predictive Capability: Sequential Bayesian Inference, Hypothesis Testing, and Power Analysis

We present a Bayesian statistical methodology for identifying improvement in predictive simulations, including an analysis of the number of (presumably expensive) simulations that will need to be made in order to establish with a given level of confidence that an improvement has been observed. Our analysis assumes the ability to predict (or postdict) the same experiments with legacy and new simulation codes and uses a simple binomial model for the probability, {theta}, that, in an experiment chosen at random, the new code will provide a better prediction than the old. This model makes it possible to do statistical analysis with an absolute minimum of assumptions about the statistics of the quantities involved, at the price of discarding some potentially important information in the data. In particular, the analysis depends only on whether or not the new code predicts better than the old in any given experiment, and not on the magnitude of the improvement. We show how the posterior distribution for {theta} may be used, in a kind of Bayesian hypothesis testing, both to decide if an improvement has been observed and to quantify our confidence in that decision. We quantify the predictive probability that should be assigned, prior to taking any data, to the possibility of achieving a given level of confidence, as a function of sample size. We show how this predictive probability depends on the true value of {theta} and, in particular, how there will always be a region around {theta} = 1/2 where it is highly improbable that we will be able to identify an improvement in predictive capability, although the width of this region will shrink to zero as the sample size goes to infinity. We show how the posterior standard deviation may be used, as a kind of 'plan B metric' in the case that the analysis shows that {theta} is close to 1/2 and argue that such a plan B should generally be part of hypothesis testing. All the analysis presented in the paper is done with a general beta-function prior for {theta}, enabling sequential analysis in which a small number of new simulations may be done and the resulting posterior for {theta} used as a prior to inform the next stage of power analysis.

42 ENGINEERING↗
DOE OSTI2025

Improving the Parameterization of Cloud and Rain Microphysics in E3SM using Novel Observationally-Constrained Bayesian Approach (Final Technical Report)

In this project, we sought to develop new cloud and rain microphysics frameworks within the Energy Exascale Earth System Model (E3SM). This work encompassed two primary avenues of research: 1) Further development of a Bayesian-based scheme called BOSS (Bayesian Observationally-constrained Statistical-physical Scheme) to represent cloud and rain microphysics, testing it in realistic high-resolution cloud models, and implementing it in E3SM; 2) Development of a methodology utilizing machine learning to enable computationally tractable use of tractable use of Markov chain Monte Carlo sampling for Bayesian parameter estimation in Earth system and cloud models. In this project, we adapted the BOSS microphysics scheme, originally formulated for rain-only, to include all liquid-phase microphysical processes for cloud and rain, in particular the processes that mediate between these two categories, for example the conversion from cloud to rain through collision and coalescence of drops. We constrained the scheme via comparison and testing against a detailed model that explicitly represents the evolution of cloud and rain particles, called a bin microphysics scheme.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Testing non-minimally coupled inflation with CMB data: a Bayesian analysis

We use the most recent cosmic microwave background (CMB) data to perform a Bayesian statistical analysis and discuss the observational viability of inflationary models with a non-minimal coupling, ξ, between the inflaton field and the Ricci scalar. We particularize our analysis to two examples of small and large field inflationary models, namely, the Coleman-Weinberg and the chaotic quartic potentials. We find that ( i ) the ξ parameter is closely correlated with the primordial amplitude ; ( ii ) although improving the agreement with the CMB data in the r − n {sub s} plane, where r is the tensor-to-scalar ratio and n {sub s} the primordial spectral index, a non-null coupling is strongly disfavoured with respect to the minimally coupled standard ΛCDM model, since the upper bounds of the Bayes factor (odds) for ξ parameter are greater than 150:1.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Probabilistic projections of the Amery Ice Shelf catchment, Antarctica, under conditions of high ice-shelf basal melt

Abstract. Antarctica's Lambert Glacier drains about one-sixth of the ice from the East Antarctic Ice Sheet and is considered stable due to the strong buttressing provided by the Amery Ice Shelf. While previous projections of the sea-level contribution from this sector of the ice sheet have predicted significant mass loss only with near-complete removal of the ice shelf, the ocean warming necessary for this was deemed unlikely. Recent climate projections through 2300 indicate that sufficient ocean warming is a distinct possibility after 2100. This work explores the impact of parametric uncertainty on projections of the response of the Lambert–Amery system (hereafter “the Amery sector”) to abrupt ocean warming through Bayesian calibration of a perturbed-parameter ice-sheet model ensemble. We address the computational cost of uncertainty quantification for ice-sheet model projections via statistical emulation, which employs surrogate models for fast and inexpensive parameter space exploration while retaining critical features of the high-fidelity simulations. To this end, we build Gaussian process (GP) emulators from simulations of the Amery sector at a medium resolution (4–20 km mesh) using the Model for Prediction Across Scales (MPAS)-Albany Land Ice (MALI) model. We consider six input parameters that control basal friction, ice stiffness, calving, and ice-shelf basal melting. From these, we generate 200 perturbed input parameter initializations using space filling Sobol sampling. For our end-to-end probabilistic modeling workflow, we first train emulators on the simulation ensemble and then calibrate the input parameters using observations of the mass balance, grounding line movement, and calving front movement with priors assigned via expert knowledge. Next, we use MALI to project a subset of simulations to 2300 using ocean and atmosphere forcings from a climate model for both low- and high-greenhouse-gas-emission scenarios. From these simulation outputs, we build multivariate emulators by combining GP regression with principal component dimension reduction to emulate multivariate sea-level contribution time series data from the MALI simulations. We then use these emulators to propagate uncertainty from model input parameters to predictions of glacier mass loss through 2300, demonstrating that the calibrated posterior distributions have both greater mass loss and reduced variance compared to the uncalibrated prior distributions. Parametric uncertainty is large enough through about 2130 that the two projections under different emission scenarios are indistinguishable from one another. However, after rapid ocean warming in the first half of the 22nd century, the projections become statistically distinct within decades. Overall, this study demonstrates an efficient Bayesian calibration and uncertainty propagation workflow for ice-sheet model projections and identifies the potential for large sea-level rise contributions from the Amery sector of the Antarctic Ice Sheet after 2100 under high-greenhouse-gas-emission scenarios.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Dealing with Measurement Uncertainties as Nuisance Parameters in Bayesian Model Calibration

In the presence of model discrepancy, the calibration of physics-based models for physical parameter inference is a challenging problem. Lack of identifiability between calibration parameters and model discrepancy requires additional identifiability constraints to be placed on the model discrepancy to obtain unique physical parameter estimates. If these assumptions are violated, the inference for the calibration parameters can be systematically biased. In many applications, such as in dynamic material property experiments, many of the calibration inputs refer to measurement uncertainties. Here, we develop a metric for identifying overfitting of these measurement uncertainties, propose a prior capable of reducing this overfitting, and show how this leads to a diagnostic tool for validation of physical parameter inference. The approach is demonstrated for a benchmark example and applied for a material property application to perform inference on the equation of state parameters of tantalum.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Determination of Quark-Gluon-Plasma Parameters from a Global Bayesian Analysis

The quality of data taken at RHIC and LHC as well as the success and sophistication of computational models for the description of ultra-relativistic heavy-ion collisions have advanced to a level that allows for the quantitative extraction of the transport properties of the Quark-Gluon-Plasma. However, the complexity of this task as well as the computational effort associated with it can only be overcome by developing novel methodologies: in this paper we outline such an analysis based on Bayesian Statistics and systematically compare an event-by-event heavy-ion collision model to data from the Large Hadron Collider. We simultaneously probe multiple model parameters including fundamental quark-gluon plasma properties such as the temperature-dependence of the specific shear viscosity η/s, calibrate the model to optimally reproduce experimental data, and extract quantitative constraints for all parameters simultaneously. As a result, the method is universal and easily extensible to other data and collision models.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

A bayesian approach to estimate the size and structure of the broad-line region in active galactic nuclei using reverberation mapping data

This is the first paper in a series devoted to the systematic study of the size and structure of the broad-line region (BLR) in active galactic nuclei (AGNs) using reverberation mapping (RM) data. We employ a recently developed Bayesian approach that statistically describes the variability as a damped random walk process and delineates the BLR structure using a flexible disk geometry that can account for a variety of shapes, including disks, rings, shells, and spheres. We allow for the possibility that the line emission may respond non-linearly to the continuum, and we detrend the light curves when there is clear evidence for secular variation. We use a Markov Chain Monte Carlo implementation based on Bayesian statistics to recover the parameters and uncertainties for the BLR model. The corresponding transfer function is obtained self-consistently. We tentatively constrain the virial factor used to estimate black hole masses; more accurate determinations will have to await velocity-resolved RM data. Application of our method to RM data with Hβ monitoring for about 40 objects shows that the assumed BLR geometry can reproduce quite well the observed emission-line fluxes from the continuum light curves. We find that the Hβ BLR sizes obtained from our method are on average ∼20% larger than those derived from the traditional cross-correlation method. Nevertheless, we still find a tight BLR size-luminosity relation with a slope of α = 0.55 ± 0.03 and an intrinsic scatter of ∼0.18 dex. In particular, we demonstrate that our approach yields appropriate BLR sizes for some objects (such as Mrk 142 and PG 2130+099) where traditional methods previously encountered difficulties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Characterizing and Mitigating Intraday Variability: Reconstructing Source Structure in Accreting Black Holes with mm-VLBI

The extraordinary physical resolution afforded by the Event Horizon Telescope has opened a window onto the astrophysical phenomena unfolding on horizon scales in two known black holes, M87* and Sgr A*. However, with this leap in resolution has come a new set of practical complications. Sgr A* exhibits intraday variability that violates the assumptions underlying Earth aperture synthesis, limiting traditional image reconstruction methods to short timescales and data sets with very sparse (u, v) coverage. We present a new set of tools to detect and mitigate this variability. We develop a data-driven, model-agnostic procedure to detect and characterize the spatial structure of intraday variability. This method is calibrated against a large set of mock data sets, producing an empirical estimator of the spatial power spectrum of the brightness fluctuations. We present a novel Bayesian noise modeling algorithm that simultaneously reconstructs an average image and statistical measure of the fluctuations about it using a parameterized form for the excess variance in the complex visibilities not otherwise explained by the statistical errors. These methods are validated using a variety of simulated data, including general relativistic magnetohydrodynamic simulations appropriate for Sgr A* and M87*. We find that the reconstructed source structure and variability are robust to changes in the underlying image model. We apply these methods to the 2017 EHT observations of M87*, finding evidence for variability across the EHT observing campaign. The variability mitigation strategies presented are widely applicable to very long baseline interferometry observations of variable sources generally, for which they provide a data-informed averaging procedure and natural characterization of inter-epoch image consistency.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

A Multiscale Bayesian Data Integration Approach for Mapping Air Dose Rates around the Fukushima Daiichi Nuclear Power Plant - 17166

This paper presents a multiscale data integration method to estimate the spatial distribution of air dose rates in the regional scale around the Fukushima Daiichi Nuclear Power Plant. We integrate various types of datasets, such as ground-based walk and car surveys, and airborne surveys, all of which have different scales, resolutions, spatial coverage, and accuracy. This method is based on geo-statistics to represent spatial heterogeneous structures, and also on Bayesian hierarchical models to integrate multiscale, multi-type datasets in a consistent manner. The Bayesian method allows us to quantify the uncertainty in the estimates, and to provide the confidence intervals that are critical for robust decision-making. Although this approach is primarily data-driven, it has great flexibility to include mechanistic models for representing radiation transport or other complex correlations. We demonstrate our approach using three types of datasets collected at the same time over Fukushima City, Japan: (1) coarse-resolution airborne surveys covering the entire area, (2) car surveys along major roads, and (3) walk surveys in multiple neighborhoods. Results show that the method can successfully integrate three types of datasets in a consistent manner, and create an integrated map (including the confidence intervals) of air dose rates over the domain in high resolution. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

A Markov chain Monte Carlo (MCMC) Bayesian inference approach to analyze apparent activation barriers and reaction orders from microreactor data

Statistical analysis of steady-state catalytic kinetic data is often limited by data sparsity due to the slow pace at which the data is collected. Data sparsity and limitations in statistical analysis make it difficult to differentiate between mechanistic models and catalytic sites. A Bayesian inference tool is reported for catalysis researchers to estimate error in the determination of reaction orders from steady state microreactor data. The benefits of a Bayesian inference approach are discussed, as an alternative to the more common frequentist approach. The approach incorporates prior knowledge of the system and the data collected to form an error estimate on reaction orders. We investigated the effects of three distinct data treatments—individual fitting of trials, pooled analysis, and constrained regression methods—on the precision and uncertainty of reaction order determinations. To assess the robustness of our findings, we conducted sensitivity analyses to evaluate the influence of Bayesian parameters on uncertainty estimation. Additionally, we utilized synthetic data to illustrate how data quality impacts the precision of uncertainty assessments. We show Bayesian analysis can obtain a more precise estimation of error with a sparse data set than a frequentist analysis. Finally, this work provides strong evidence that the adoption of Bayesian analysis of kinetic data may help researchers make more precise arguments as to the strength of their evidence for a particular mechanistic hypothesis, or in comparing across different catalysts.

42 ENGINEERING↗
DOE OSTI2024

Towards a data-driven model of hadronization using normalizing flows

We introduce a model of hadronization based on invertible neural networks that faithfully reproduces a simplified version of the Lund string model for meson hadronization. Additionally, we introduce a new training method for normalizing flows, termed MAGIC, that improves the agreement between simulated and experimental distributions of high-level (macroscopic) observables by adjusting single-emission (microscopic) dynamics. Our results constitute an important step toward realizing a machine-learning based model of hadronization that utilizes experimental data during training. Finally, we demonstrate how a Bayesian extension to this normalizing-flow architecture can be used to provide analysis of statistical and modeling uncertainties on the generated observable distributions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗