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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Combining Observations and Models: A Review of the CARDAMOM Framework for Data‐Constrained Terrestrial Ecosystem Modeling

The rapid increase in the volume and variety of terrestrial biosphere observations (i.e., remote sensing data and in situ measurements) offers a unique opportunity to derive ecological insights, refine process‐based models, and improve forecasting for decision support. However, despite their potential, ecological observations have primarily been used to benchmark process‐based models, as many past and current models lack the capability to directly integrate observations and their associated uncertainties for parameterization. In contrast, data assimilation frameworks such as the CARbon DAta MOdel fraMework (CARDAMOM) and its suite of process‐based models, known as the Data Assimilation Linked Ecosystem Carbon Model (DALEC), are specifically designed for model‐data fusion. This review, motivated by a recent CARDAMOM community workshop, examines the development and applications of CARDAMOM, with an emphasis on its role in advancing ecosystem process understanding. CARDAMOM employs a Bayesian approach, using a Markov Chain Monte Carlo algorithm to enable data‐driven calibration of DALEC parameters and initial states (i.e., carbon pool sizes) through observation operators. CARDAMOM's unique ability to retrieve localized model process parameters from diverse datasets—ranging from in situ measurements to global satellite observations—makes it a highly flexible tool for analyzing spatially variable ecosystem responses to environmental change. However, assimilating these data also presents challenges, including data quality issues that propagate into model skill, as well as trade‐offs between model complexity, parameter equifinality, and predictive performance. We discuss potential solutions to these challenges, such as reducing parameter equifinality by incorporating new observations. This review also offers community recommendations for incorporating emerging datasets, integrating machine learning techniques, strengthening collaboration with remote sensing, field, and modeling communities, and expanding CARDAMOM's relevance for localized ecosystem monitoring and decision‐making. CARDAMOM enables a deep, mechanistic understanding of terrestrial ecosystem dynamics that cannot be achieved through empirical analyses of observational datasets or weakly constrained models alone.

Bayesian inference↗
DOE OSTI2025

A compact x-ray spectrometer for measurements of electron temperature distributions in inertial confinement fusion implosions at OMEGA

The Wedge Range Filter (WRF), commonly used for proton spectroscopy at the OMEGA Laser Facility and National Ignition Facility, is adapted to measure the x-ray continuum spectrum through transmission measurement using a continuous-gradient filter. Continuum x rays emitted from the hotspot of an implosion contain information about the plasma composition and electron temperature. The WRF data are leveraged to probe this distribution, specifically the electron temperature distribution. In this work, the data recorded with the WRF are forward modeled using a temperature distribution model folded with the WRF response function. An uncertainty analysis is conducted through a Bayesian regression algorithm using a Hamiltonian Monte Carlo sampler. This analysis enables the uncertainties in the instrument response to be folded into the uncertainty estimation of the electron temperature and absolute x-ray emission. Data analysis for a series of OMEGA implosions is presented and compared with radiation hydrodynamic simulations.

Lasers↗
DOE OSTI2021

SDSS-IV MaStar: theoretical atmospheric parameters for the MaNGA stellar library

ABSTRACT We calculate the fundamental stellar parameters effective temperature, surface gravity, and iron abundance – Teff, log g, [Fe/H] – for the final release of the Mapping Nearby Galaxies at APO (MaNGA) Stellar Library (MaStar), containing 59 266 per-visit-spectra for 24 290 unique stars at intermediate resolution (R ∼ 1800) and high S/N (median = 96). We fit theoretical spectra from model atmospheres by both MARCS and BOSZ-ATLAS9 to the observed MaStar spectra, using the full spectral fitting code pPXF. We further employ a Bayesian approach, using a Markov Chain Monte Carlo (MCMC) technique to map the parameter space and obtain uncertainties. Originally in this paper, we cross match MaStar observations with Gaia photometry, which enable us to set reliable priors and identify outliers according to stellar evolution. In parallel to the parameter determination, we calculate corresponding stellar population models to test the reliability of the parameters for each stellar evolutionary phase. We further assess our procedure by determining parameters for standard stars such as the Sun and Vega and by comparing our parameters with those determined in the literature from high-resolution spectroscopy (APOGEE and SEGUE) and from lower resolution matching template (LAMOST). The comparisons, considering the different methodologies and S/N of the literature surveys, are favourable in all cases. Our final parameter catalogue for MaStar cover the following ranges: 2592 ≤ Teff ≤ 32 983 K; −0.7 ≤ log g ≤ 5.4 dex; −2.9 ≤ [Fe/H] ≤ 1.0 dex and will be available with the last SDSS-IV Data Release, in 2021 December.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Bayesian optimization of PYTHIA 8 tunes

A new tune (set of model parameters) is found for the six most important parameters of the PYTHIA 8 final state parton shower and hadronization model using Bayesian optimization. The tune fits the Large Electron-Positron collider (LEPI) data from ALEPH better than the default tune in PYTHIA 8. To the best of our knowledge, we present the most comprehensive application of Bayesian optimization to the tuning of a parton shower and hadronization model using the LEPI data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Examination of nucleon distribution with Bayesian imaging for isobar collisions

Relativistic collision of isobaric systems is found to be valuable in differentiating the nucleon distributions for nuclei with the same mass number. In recent contrast experiment of $^{96}_{44}$Ru + $^{96}_{44}$Ru versus $^{96}_{40}$Zr + $^{96}_{40}$Zr collisions at $\sqrt{s_{NN}}$ = 200 GeV, the ratios of multiplicity distribution, elliptic flow, triangular flow, and radial flow are precisely measured and found to be significantly different from unity, indicating the difference in the shapes of the isobar pair. Here, in this work, we investigate the feasibility of nuclear structure reconstruction from heavy-ion collision observables. We perform Bayesian Inference with employing the Monte-Carlo Glauber model as an estimator of the mapping from nuclear structure to the final state observables and to provide the mock data for reconstruction. By varying combination of observables included in the mock data, we find it plausible to infer Woods–Saxon parameters from the observables. We also observe that single-system multiplicity distribution for the isobar system, rather than their ratio, is crucial to simultaneously determine the nuclear structure for the isobar system.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Quantification of neural networks uncertainties with applications to SAFARI-1 axial neutron flux profiles

Deep Neural Networks (DNNs) have been widely used as a data-driven modelling tool in nuclear engineering. However, as a Machine Learning model, Artificial Neural Network (ANN) predictions are subjected to uncertainties originating from the noise in training data, incomplete coverage of the domain, and imperfect neural network architectures. In this work, we target at quantifying the prediction/approximation uncertainties of ANNs using Monte Carlo Dropout (MCD), as well as Bayesian Neural Networks (BNNs) which are solved by variational inference. With a demonstration problem in which neural networks are used to predict the assembly axial neutron flux profiles, the results have shown that the three different neural network models (regular DNNs, DNNs solved with MCD and BNNs) can produce results that agree very well among each other and with the measurement data, on cycles that are not used in the training process. Besides the excellent generalization capability, the uncertainty bands produced by MCD and BNN agree very well, and in general, they can fully envelop the noisy measurement data points. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2021

Commissioning the DIRC Detector and Searching for Axion-like Particles at GlueX

This thesis centers around problems in the study of the strong nuclear force. The GlueX DIRC, a Cherenkov radiation-based detector, was proposed to upgrade the particle identification capability of the GlueX experiment, which aims to perform quantitative tests of Quantum Chromodynamics in the nonperturbative regime by searching for and studying hybrid mesons. This thesis describes the construction, commissioning, reconstruction, and calibration of the GlueX DIRC detector. Originally proposed to solve the strong CP problem, axions and axion-like particles are hypothetical pseudoscalar particles found in many proposed extensions to the Standard Model of particle physics. This thesis presents a search for photoproduction of axion-like particles using data in photon-proton interactions collected by the GlueX experiment at Jefferson Laboratory in the $\gamma\gamma$ and $\pi^+\pi^-\pi^0$ final states of the axion-like particles. In addition, the Monte Carlo modeling of the strong interaction at low energies leads to challenges known as the event generator tuning problem. This thesis presents a novel approach to the Monte Carlo event generator tuning problem using Bayesian optimization.

Yang, Yunjie↗
DOE OSTI2023

Constraining neutrino oscillation and interaction parameters with the NOvA Near Detector and Far Detector data using Markov Chain Monte Carlo

This thesis reports a constraint of the neutrino oscillation parameters $\Delta m^{2}_{32}$, $\sin^2 \theta_{23}$, and $\delta_{CP}$ using the NuMI Off-Axis $\nu$ Appearance (NOvA) experiment's Near Detector (ND) data and Far Detector (FD) fake data set simultaneously. This thesis also reports a constraint on NOvA's systematic uncertainty model solely with its Near Detector data. The Hamiltonian Monte Carlo algorithm is used to estimate Bayesian Credible Intervals for the oscillation and interaction parameters. The $1\sigma$ Credible Intervals for $\sin^2 \theta_{23}$ are $(0.44, 0.512)$ $\cup$ $(0.536, 0.56)$, for $\Delta m^{2}_{32}$ $(2.41 \times 10^{-3}$ eV$^2,\ 2.52 \times 10^{-3}$ eV$^2)$, and for $\delta_{CP}$ $(0.74\pi,\ 1.1\pi)$ $\cup$ $(1.38\pi,\ 1.58\pi)$. The statistical power of the ND data constrains NOvA's interaction parameters, while the FD fake data constrains the oscillation parameters. This is the first analysis within NOvA to constrain the ND and FD prediction sim ultaneously, and to investigate the neutrino interaction modeling in the context of constraining the oscillation parameters. To constrain the ND data requires a sophisticated understanding of the neutrino interaction modeling and its uncertainties. The interested reader is advised to focus on Chapters 4 and 6, which discuss the ND selection, uncertainties, and ND-only fits to data. The reader interested in oscillation parameter constraints will find this in Chapter 7.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

A Measurement of νe Appearance and νµ Disappearance Using 10 Years of Data from the NOvA Experiment

NOvA is a long baseline neutrino experiment with an 810 km baseline, using the NuMIbeam at Fermilab, and a functionally identical near and far detector operating at an angle14 mrad off axis from the beam. NOvA jointly measures muon neutrino (and antineutrino)disappearance and electron neutrino (and antineutrino) appearance to make a measurementof sin2θ23, δCP, and ∆m232, including its sign, the mass ordering.This dissertation reports a new measurement from NOvA, using 10 years of data, with a totalexposure of 26.6 ×1020 POT of neutrino beam and 12.5 ×1020 POT of antineutrino beam.This represents 95.6% more neutrino beam exposure since the last NOvA analysis. Aspects ofthe analysis are discussed in detail, including neutrino energy estimation, analysis systematicuncertainties, including the implementation of systematics new to the NOvA analysis, andthe Bayesian fit infrastructure using Markov Chain Monte Carlo (MCMC).The analysis yields the following credible intervals for the oscillation parameters assumingthe normal ordering: δCP = 0.930+0.210−0.290 π ∪0.150+0.150−0.110 π,∆m232 = 2.424+0.035−0.040 × 10−3eV2,and sin2θ23 = 0.55+0.02−0.06, with a 76% preference for normal ordering using a prior for sin2(2θ13)using Daya Bay’s measurement. If the Daya Bay sin2(2θ13) vs ∆m232 constraint is used as aprior instead, an 87% preference for normal ordering emerges.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

MOOSE ProbML: Parallelized probabilistic machine learning and uncertainty quantification for computational energy applications

Here, this paper presents the development and demonstration of massively parallel probabilistic machine learning (ML) and uncertainty quantification (UQ) capabilities within the Multiphysics Object-Oriented Simulation Environment (MOOSE), an open-source computational platform for parallel finite element and finite volume analyses. In addressing the computational expense and uncertainties inherent in complex multiphysics simulations, this paper integrates Gaussian process (GP) variants, active learning, Bayesian inverse UQ, adaptive forward UQ, Bayesian optimization, evolutionary optimization, and Markov chain Monte Carlo (MCMC) within MOOSE. It also elaborates on the interaction among key MOOSE systems — Sampler, MultiApp, Reporter, and Surrogate — in enabling these capabilities. The modularity offered by these systems enables development of a multitude of probabilistic ML and UQ algorithms in MOOSE. Example code demonstrations include parallel active learning and parallel Bayesian inference via active learning. The impact of these developments is illustrated through five applications relevant to computational energy applications: UQ of nuclear fuel fission product release, using parallel active learning Bayesian inference; very rare events analysis in nuclear microreactors using active learning; advanced manufacturing process modeling using multi-output GPs (MOGPs) and dimensionality reduction; fluid flow using deep GPs (DGPs); and tritium transport model parameter optimization for fusion energy, using batch Bayesian optimization. These capabilities are part of the MOOSE framework.

97 - MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Bayesian Inference with Latent Hamiltonian Neural Networks (L-HNNs)

When sampling for Bayesian inference, one popular approach is to use Hamiltonian Monte Carlo (HMC) and the No-U-Turn Sampler (NUTS). However, HMC and NUTS can require numerous numerical gradients of the target density and can prove slow in practice. We propose Hamiltonian neural networks (HNNs) with HMC and NUTS for solving Bayesian inference problems [1, 2]. Once trained, HNNs do not require gradients of the target density while sampling. Moreover, they satisfy important properties such as perfect time reversibility and Hamiltonian conservation, making them well suited for use within HMC and NUTS because stationarity can be shown. We also propose an HNN extension called latent HNNs (L-HNNs), which predict latent variable outputs. Compared to HNNs, L-HNNs offer improved expressivity and a reduction in integration errors. Finally, we propose employing L-HNNs in NUTS with an online error monitoring scheme to prevent degeneracy of the sampling in regions of low probability density. We demonstrate L-HNNs in NUTS with online error monitoring by using several example cases involving complex, heavy-tailed, and high local curvature probability densities. Overall, L-HNNs in NUTS with online error monitoring satisfactorily inferred these probability densities. Compared to traditional NUTS, L-HNNs in NUTS with online error monitoring improved the effective sample size (ESS) per gradient by an order of magnitude.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Data Assimilation for Robust UQ Within Agent-Based Simulation on HPC Systems

Agent-based simulation provides a powerful tool for in silico system modeling. However, these simulations do not provide built-in methods for uncertainty quantification (UQ). Within these types of models a typical approach to UQ is to run multiple realizations of the model then compute aggregate statistics. This approach is limited due to the compute time required for a solution. When faced with an emerging biothreat, public health decisions need to be made quickly and solutions for integrating near real-time data with analytic tools are needed. We propose an integrated Bayesian UQ framework for agent-based models based on sequential Monte Carlo sampling. Given streaming or static data about the evolution of an emerging pathogen this Bayesian framework provides a distribution over the parameters governing the spread of a disease through a population. These estimates of the spread of a disease may be provided to public health agencies seeking to abate the spread. By coupling agent-based simulations with Bayesian modeling in a data assimilation, our proposed framework provides a powerful tool for modeling dynamical systems in silico. We propose a method which reduces model error and provides a range of realistic possible outcomes. Moreover, our method addresses two primary limitations of ABMs: the lack of UQ and an inability to assimilate data. Our proposed framework combines the flexibility of an agent-based model with UQ provided by the Bayesian paradigm in a workflow which scales well to HPC systems. We provide algorithmic details and results on a simulated outbreak with both static and streaming data.

Spannaus, Adam [ORNL] (ORCID:0000000225213657)↗
DOE OSTI2023

Efficient Subset Simulation using Hamiltonian Neural Network enhanced Markov Chain Monte Carlo Methods

The Monte Carlo method delivers an unbiased estimate of the probability of failure. However, the variance of the estimate depends on the number of evaluated samples. This number must be very large for estimations of a low probability of failure. If the evaluation of each sample is computationally expensive, the crude Monte Carlo simulation strategy is impracticable. Therefore, subset simulations are used to reduce the required number of evaluations. Subset simulations require a Markov Chain Monte Carlo sampler, such as the random walk Metropolis-Hastings algorithm. The algorithm, however, struggles with sampling in low-probability regions, especially if they are narrow. As a consequence, advanced Markov Chain Monte Carlo simulations have been developed. In particular, the Hamiltonian Monte Carlo method explores the target distribution rapidly. Driven by the idea of Hamiltonian dynamics, this sampler provides a non-random walk through the target distribution. The incorporation of subset simulation and Hamiltonian Monte Carlo methods has shown promising results for reliability analysis. One downside of the Hamiltonian Monte Carlo method is that gradient evaluations are computationally expensive, especially when dealing with high-dimensional problems and evaluating long trajectories. We show that integrating Hamiltonian neural networks in Hamiltonian Monte Carlo simulations significantly speeds up the sampling task. Furthermore, the enhancement of adaptive trajectory length within the Hamiltonian Monte Carlo results in the efficient proposal of the following states. Based on this recent enhancement, we provide a fast sampling strategy for subset simulations using Hamiltonian neural networks to replace the evaluation of the gradient and significantly speed up the Hamiltonian Monte Carlo simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Calibration verification for stochastic agent-based disease spread models

Accurate disease spread modeling is crucial for identifying the severity of outbreaks and planning effective mitigation efforts. To be reliable when applied to new outbreaks, model calibration techniques must be robust. However, current methods frequently forgo calibration verification (a stand-alone process evaluating the calibration procedure) and instead use overall model validation (a process comparing calibrated model results to data) to check calibration processes, which may conceal errors in calibration. In this work, we develop a stochastic agent-based disease spread model to act as a testing environment as we test two calibration methods using simulation-based calibration, which is a synthetic data calibration verification method. The first calibration method is a Bayesian inference approach using an empirically-constructed likelihood and Markov chain Monte Carlo (MCMC) sampling, while the second method is a likelihood-free approach using approximate Bayesian computation (ABC). Simulation-based calibration suggests that there are challenges with the empirical likelihood calculation used in the first calibration method in this context. These issues are alleviated in the ABC approach. Despite these challenges, we note that the first calibration method performs well in a synthetic data model validation test similar to those common in disease spread modeling literature. We conclude that stand-alone calibration verification using synthetic data may benefit epidemiological researchers in identifying model calibration challenges that may be difficult to identify with other commonly used model validation techniques.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Constrained Bayesian Optimization of Criticality Experiments [Slides]

The design of criticality experiments is typically an iterative process that employs a Monte Carlo transport code. The goal is to find a design that optimizes some variable, like the sensitivity of a response to a cross section, while simultaneously ensuring criticality. The high fidelity of the Monte Carlo code is a great asset, but it makes exploring the design space computationally expensive. Herein, we present how a constrained Bayesian optimization algorithm can be used to efficiently design a criticality experiment. It uses Gaussian processes as a surrogate model to probe the design space and to reduce the number of code executions that are needed to find the optimum. We demonstrate constrained Bayesian optimization with a Pu-239/polyethylene solution system and a TEX experiment that is designed for criticality safety validation of a nuclear waste model at the Hanford Site. For both systems, a global optimum was found within 75 Monte Carlo simulations.

42 ENGINEERING↗
DOE OSTI2026

Quantum-Inspired Bayesian Sampling for Uncertainty Quantification and Machine Learning (Final Technical Report)

With increasing simulation and measurement data, machine learning and artificial intelligence have been widely used in computational decision-making of complex engineering systems. The resulting tools, such as uncertainty quantification solvers, reinforcement learning, and physics-informed machine learning, have achieved great success in critical DOE tasks such as material discovery and design, energy system modeling and control, and numerical weather and climate prediction. A core topic in scientific machine learning and artificial intelligence is Bayesian inference: given an observed data set, people want to estimate the posterior distribution of a (possibly large) number of hidden parameters. Due to the flexibility and weak assumptions, Bayesian sampling has been the mainstream Bayesian inference solvers despite the rapid progress of approximate Bayesian inference. Classical Bayesian sampling methods such as Markov-chain Monte Carlo suffer from a low-acceptance rate due to the random walk nature, therefore state-of-the-art techniques use Hamiltonian Monte Carlo and its variants to efficiently draw posterior samples in a high dimension. The key idea of Hamiltonian Monte Carlo and its variants is to simulate the Hamiltonian dynamics of a classical particle with a fixed mass, and their performance significantly degrades when the posterior distribution is highly spiky or has multiple modes. Leveraging the idea of quantum physics, this project has investigated new theory, algorithms and applications of Bayesian inference (especially Bayesian sampling). The main results include: (1) novel quantum-inspired Bayesian sampling methods that can lead to better accuracy for challenging multi-modal or spiky distributions, (2) more scalable machine learning framework leveraging tensor-compressed Bayesian inference, and (3) Bayesian and sampling approaches for verifying the robustness of continuous and binary neural networks.

97 MATHEMATICS AND COMPUTING↗