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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Microcanonical rates from ring-polymer molecular dynamics: Direct-shooting, stationary-phase, and maximum-entropy approaches

We address the calculation of microcanonical reaction rates for processes involving significant nuclear quantum effects using ring-polymer molecular dynamics (RPMD), both with and without electronically non-adiabatic transitions. After illustrating the shortcomings of the naive free-particle direct-shooting method, in which the temperature of the internal ring-polymer modes is set to the translational energy scale, we investigate alternative strategies based on the expression for the microcanonical rate in terms of the inverse Laplace transform of the thermal reaction rate. It is shown that simple application of the stationary-phase approximation (SPA) dramatically improves the performance of the microcanonical rates using RPMD, particularly in the low-energy region where tunneling dominates. Using the SPA as a Bayesian prior, numerically exact RPMD microcanonical rates are then obtained using maximum entropy inversion of the thermal reaction rates for both electronically adiabatic and non-adiabatic model systems. Finally, the direct-shooting method is revisited using the SPA-determined temperature for the internal ring-polymer modes, leading to a simple, direct-simulation method with improved accuracy in the tunneling regime. This work suggests a general strategy for the extraction of microcanonical dynamical quantities from RPMD (or other approximate thermal) simulations.

Tao, Xuecheng↗
DOE OSTI2022

Dynamic logistic regression and variable selection: Forecasting and contextualizing civil unrest

Civil unrest can range from peaceful protest to violent furor, and researchers are working to monitor, forecast, and assess such events to allocate resources better. Twitter has become a real-time data source for forecasting civil unrest because millions of people use the platform as a social outlet. Additionally, daily word counts are used as model features, and predictive terms contextualize the reasons for the protest. To forecast civil unrest and infer the reasons for the protest, we consider the problem of Bayesian variable selection for the dynamic logistic regression model and propose using penalized credible regions to select parameters of the updated state vector. This method avoids the need for shrinkage priors, is scalable to high-dimensional dynamic data, and allows the importance of variables to vary in time as new information becomes available. A substantial improvement in both precision and F1-score using this approach is demonstrated through simulation. Finally, we apply the proposed model fitting and variable selection methodology to the problem of forecasting civil unrest in Latin America. Our dynamic logistic regression approach shows improved accuracy compared to the static approach currently used in event prediction and feature selection.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

SDSS-IV MaStar: Stellar parameter determination with continuum-supplemented full-spectrum fitting

We present a stellar parameter catalog built to accompany the MaStar Stellar Library, which is a comprehensive collection of empirical, medium-resolution stellar spectra. We constructed this parameter catalog by using a multicomponent χ 2 fitting approach to match MaStar spectra to models generated by interpolating the ATLAS9-based BOSZ model spectra. The total χ 2 for a given model is defined as the sum of components constructed to characterize narrow-band features of observed spectra (e.g., absorption lines) and the broadband continuum shape separately. Extinction and systematics due to flux calibration were taken into account in the fitting. The χ 2 distribution for a given region of model space was sampled using a Markov chain Monte Carlo (MCMC) algorithm, the data from which were then used to extract atmospheric parameter estimates (T eff , log g, [Fe/H], and [α/Fe]), their corresponding uncertainties, and direct extinction measurements. Two methods were used to extract parameters and uncertainties: one that accepts the MCMC’s prescribed minimum-χ 2 result, and one that uses Bayesian inference to compute a likelihood-weighted mean from the χ 2 distribution sampled by the MCMC. Results were evaluated for internal consistency using repeat observations where available and by comparing them with external data sets (e.g., APOGEE-2 and Gaia DR2). Our spectral-fitting exercise reveals possible deficiencies in current theoretical model spectra, illustrating the potential power of MaStar spectra for helping to improve the models. This paper represents an update to the parameters that were originally presented with SDSS-IV DR17. The MaStar parameter catalog containing our BestFit results is available on the SDSS-IV DR17 website as part of version 2 of the MaStar stellar parameter value-added catalog.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Review and meta-analysis of electron temperatures from high-intensity laser–solid interactions

The accelerated electron spectrum from high-intensity laser–solid interaction is often conveniently described using a Boltzmann distribution, whose temperature is known within the field as the hot-electron temperature. The importance of the electron temperature is highlighted by the sheer number of experimental and simulation studies on the subject over the past three decades. Recently, multi-kJ, multi-ps pulses have yielded electron spectra with temperatures far beyond the expected ponderomotive result. Expressions that predict the electron temperature considering laser parameters beyond intensity and wavelength have been developed, albeit using small datasets. In this review, we present what is, to the best of our knowledge, the largest dataset of electron temperatures gathered from experimental measurements and particle-in-cell simulations. This dataset allows us to compare existing analytical and empirical hot-electron temperature scaling models over a wide parameter range. We also develop new scaling models that incorporate the laser pulse duration of the laser and the plasma scale length. Three models that include pulse-duration and scale length dependence are especially successful at predicting both simulated and experimental data. The dataset will soon be made publicly available to encourage further investigation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Bayesian inference of anisotropic 2D small-angle scattering from sparse measurement

Here, we present a Bayesian inference framework for reconstructing anisotropic two-dimensional small-angle scattering (2D SAS) patterns from sparse, noisy, or partially missing data. The method combines a symmetry-aware angular basis with radial Gaussian process priors to enable accurate, training-free interpolation and denoising. Computational benchmarks demonstrate reliable recovery of both isotropic and high-order anisotropic features under severe data reduction. Experimental validations on stretched polymers, sheared wormlike micelles, and carbon fibers show improved fidelity and resolution compared to raw measurements, achieving comparable accuracy with up to 50-fold fewer detected neutrons. This approach enables quantitative structural analysis under low-flux, time-limited, or single-shot conditions, extending the applicability of 2D SAS techniques to compact neutron sources and mechanically driven soft matter systems undergoing transient structural changes.

Tung, Chi-Huan [Oak Ridge National Laboratory (ORN↗
DOE OSTI2022

Theoretical and numerical studies of inverse source problem for the linear parabolic equation with sparse boundary measurements

We consider the inverse source problem in the parabolic equation, where the unknown source possesses the semi-discrete formulation. Theoretically, we prove that the flux data from any nonempty open subset of the boundary can uniquely determine the semi-discrete source. This means the observed area can be extremely small, and that is the reason we call it sparse boundary data. For the numerical reconstruction, we formulate the problem from the Bayesian sequential prediction perspective and conduct the numerical examples which estimate the space-time-dependent source state by state. To better demonstrate the method’s performance, we solve two common multiscale problems from two models with a long source sequence. The numerical results illustrate that the inversion is accurate and efficient.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

High-z galaxies with JWST and local analogues – it is not only star formation

ABSTRACT I present an analysis of the JWST NIRSpec data of SMACS 0723 released as Early Release Observations. As part of this three new redshifts are provided, bringing the total of reliable redshifts to 14. I propose a modification to the direct abundance determination method that reduces sensitivity to flux calibration uncertainties by a factor of ∼3 and show that the resulting abundances are in good agreement with Bayesian photoionization models of the rest-frame optical spectrum. I also show that 6355 is most likely a narrow-line active galactic nucleus (AGN) with $M_*\lt 10^9\, \mathrm{M}_\odot$ at z = 7.66 and argue that 10 612 might also have an AGN contribution to its flux through comparison to photoionization models and low-redshift analogues. Under the assumption that the lines come from star formation, I find that the galaxies have gas depletion times of ∼107 yr, comparable to similar galaxies locally. I also identify a population of possibly shock-dominated galaxies at z < 3, whose near-IR emission lines plausibly come nearly all from shocks and discuss their implications. I close with a discussion of the potential for biases in the determination of the mass–metallicity relation using samples defined by detected [O iii]4363 and show using low-z galaxies that this can lead to biases of up to 0.5 dex with a systematic trend with mass.

Brinchmann, Jarle (ORCID:0000000343598797)↗
DOE OSTI2026

Accessing the gluon momentum fraction of nucleons through the gradient flow

We calculate the gluon momentum fraction of the nucleon using lattice QCD, with a nonperturbative renormalization technique based on the gradient flow. The gluon momentum fraction is determined on a single Wilson-clover ensemble using 𝑁 𝑓 =2 +1 flavors with pion mass 358 MeV and lattice spacing 0.094 fm. We employ the variational method to reduce excited-state contamination and apply the distillation framework to ensure a large operator basis. To reduce systematic uncertainties, we apply Bayesian model averaging to all fit procedures. We apply matching coefficients to the flow-time dependent lattice results to recover the gluon momentum fraction in the $\overline{MS}$-scheme at 2 GeV. Our final result is ⟨𝑥⟩ 𝑔 ⁢(𝜇 =2 GeV) =0.482⁢(35), where we quote only statistical uncertainties.

Lattice QCD↗
DOE OSTI2022

Nuclear masses learned from a probabilistic neural network

Machine learning methods and uncertainty quantification have been gaining interest throughout the last several years in low-energy nuclear physics. In particular, Gaussian processes and Bayesian neural networks have increasingly been applied to improve mass model predictions while providing well-quantified uncertainties. In this work, we use the probabilistic Mixture Density Network (MDN) to directly predict the mass excess of the 2016 Atomic Mass Evaluation within the range of measured data, and we extrapolate the inferred models beyond available experimental data. The MDN provides not only mean values but also full posterior distributions both within the training set and extrapolated testing set. We show that the addition of physical information to the feature space increases the accuracy of the match to the training data as well as provides for more physically meaningful extrapolations beyond the the limits of experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Evolutionary and demographic correlates of Pleistocene coastline changes in the Sicilian wall lizard Podarcis wagleriana

Abstract Aim Emergence of coastal lowlands during Pleistocene ice ages might have provided conditions for glacial expansions (demographic and spatial), rather than contraction, of coastal populations of temperate species. Here, we tested these predictions in the insular endemic Sicilian wall lizard Podarcis wagleriana . Location Sicily and neighbouring islands. Methods We sampled 179 individuals from 45 localities across the whole range of P. wagleriana . We investigated demographic and spatial variations through time using Bayesian coalescent models (Bayesian phylogeographic reconstruction, Extended Bayesian Skyline plots, Isolation‐with‐migration models) based on multilocus DNA sequence data. We used species distribution modelling to reconstruct present and past habitat suitability. Results We found two main lineages distributed in the east and west portions of the current species range and a third lineage restricted to a small area in the north of Sicily. Multiple lines of evidence from palaeogeographic (shorelines), palaeoclimatic (species distribution models), and multilocus genetic data (demographic and spatial Bayesian reconstructions) indicate that these lineages originated in distinct refugia, located in the north‐western and south‐eastern coastal lowlands, during Middle Pleistocene interglacial phases, and came into secondary contact following demographic and spatial expansions during the last glacial phase. Main conclusions This scenario of interglacial contraction and glacial expansion is in sharp contrast with patterns commonly observed in temperate species on the continent but parallels recent findings on other Mediterranean island endemics. Such a reverse expansion–contraction ( EC ) dynamic has been likely associated with glacial increases of climatically suitable coastal lowlands, suggesting this might be a general pattern in Mediterranean island species and also in other coastal regions strongly affected by glacial marine regressions during glacial episodes. This study provides explicit predictions and some methodological recommendations for testing the reverse EC model in other region and taxa.

Senczuk, Gabriele↗
DOE OSTI2020

Statistical Treatment of Inverse Problems Constrained by Differential Equations-based Models with Stochastic Terms

This paper introduces a statistical treatment of inverse problems constrained by models with stochastic terms. The solution of the forward problem is given by a distribution represented numerically by an ensemble of simulations. The goal is to formulate the inverse problem, in particular the objective function, to find the closest forward distribution (i.e., the output of the stochastic forward problem) that best explains the distribution of the observations in a certain metric. We use proper scoring rules, a concept employed in statistical forecast verification, namely energy, variogram, and hybrid (i.e., combination of the two) scores. We study the performance of the proposed formulation in the context of two applications: a coefficient field inversion for subsurface flow governed by an elliptic partial differential equation with a stochastic source and a parameter inversion for power grid governed by differential-algebraic equations. In both cases we show that the variogram and the hybrid scores produce better parameter inversion results than does the energy score, whereas the energy score leads to better probabilistic predictions.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2012

Thermal Behaviour of Unusual Local-Scale Surface Features on Vesta

On Vesta, the region of the infrared spectrum beyond approximately 3.5 micrometers is dominated by the thermal emission of the asteroid's surface, which can be used to determine surface temperature by means of temperature-retrieval algorithms. The thermal behavior of areas of unusual albedo seen at the local scale can be related to physical properties that can provide information about the origin of those materials. Dawn's Visible and Infrared Mapping Spectrometer (VIR) hyperspectral cubes are used to retrieve surface temperatures, with high accuracy as long as temperatures are greater than 180 K. Data acquired in the Survey phase (23 July through 29 August 2011) show several unusual surface features: 1) high-albedo (bright) and low-albedo (dark) material deposits, 2) spectrally distinct ejecta, 3) regions suggesting finer-grained materials. Some of the unusual dark and bright features were re-observed by VIR in the subsequent High-Altitude Mapping Orbit (HAMO) and Low-Altitude Mapping Orbit (LAMO) phases at increased pixel resolution. To calculate surface temperatures, we applied a Bayesian approach to nonlinear inversion based on the Kirchhoff law and the Planck function. These results were cross-checked through application of alternative methods. Here we present temperature maps of several local-scale features that were observed by Dawn under different illumination conditions and different local solar times. Some bright terrains have an overall albedo in the visible as much as 40% brighter than surrounding areas. Data from the IR channel of VIR show that bright regions generally correspond to regions with lower thermal emission, i.e. lower temperature, while dark regions correspond to areas with higher thermal emission, i.e. higher temperature. This behavior confirms that many of the dark appearances in the VIS mainly reflect albedo variations. In particular, it is shown that during maximum daily insolation, dark features in the equatorial region may rise to temperatures greater than 270 K. However, individual features may show different thermal behaviours, as a result of differences in composition and/or structure (e.g, average grain size of the surface regolith, porosity, etc.). To complement the temperature and near-infrared emissivity derived from the infrared spectra, a separate work is devoted to calculate thermal inertia and other thermal properties using theoretical models which solve the heat equation for airless bodies, and model the distribution of temperatures due to surface roughness variations.

Tosi, F.↗
NASA NTRS2009

A Method for Retrieving Ground Flash Fraction from Satellite Lightning Imager Data

A general theory for retrieving the fraction of ground flashes in N lightning observed by a satellite-based lightning imager is provided. An "exponential model" is applied as a physically reasonable constraint to describe the measured optical parameter distributions, and population statistics (i.e., mean, variance) are invoked to add additional constraints to the retrieval process. The retrieval itself is expressed in terms of a Bayesian inference, and the Maximum A Posteriori (MAP) solution is obtained. The approach is tested by performing simulated retrievals, and retrieval error statistics are provided. The ability to retrieve ground flash fraction has important benefits to the atmospheric chemistry community. For example, using the method to partition the existing satellite global lightning climatology into separate ground and cloud flash climatologies will improve estimates of lightning nitrogen oxides (NOx) production; this in turn will improve both regional air quality and global chemistry/climate model predictions.

Koshak, William J.↗
DOE OSTI2024

Bayesian inference of structured latent spaces from neural population activity with the orthogonal stochastic linear mixing model

The brain produces diverse functions, from perceiving sounds to producing arm reaches, through the collective activity of populations of many neurons. Determining if and how the features of these exogenous variables (e.g., sound frequency, reach angle) are reflected in population neural activity is important for understanding how the brain operates. Often, high-dimensional neural population activity is confined to low-dimensional latent spaces. However, many current methods fail to extract latent spaces that are clearly structured by exogenous variables. This has contributed to a debate about whether or not brains should be thought of as dynamical systems or representational systems. Here, we developed a new latent process Bayesian regression framework, the orthogonal stochastic linear mixing model (OSLMM) which introduces an orthogonality constraint amongst time-varying mixture coefficients, and provide Markov chain Monte Carlo inference procedures. We demonstrate superior performance of OSLMM on latent trajectory recovery in synthetic experiments and show superior computational efficiency and prediction performance on several real-world benchmark data sets. We primarily focus on demonstrating the utility of OSLMM in two neural data sets: μ ECoG recordings from rat auditory cortex during presentation of pure tones and multi-single unit recordings form monkey motor cortex during complex arm reaching. We show that OSLMM achieves superior or comparable predictive accuracy of neural data and decoding of external variables (e.g., reach velocity). Most importantly, in both experimental contexts, we demonstrate that OSLMM latent trajectories directly reflect features of the sounds and reaches, demonstrating that neural dynamics are structured by neural representations. Together, these results demonstrate that OSLMM will be useful for the analysis of diverse, large-scale biological time-series datasets.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Enhancing Power Grid Resilience with Causal Loops Diagram and Bayesian Networks

Enhancing power grid resilience through improved analysis and planning of Distributed Energy Resources is a key for power system planner. This paper explores the integration of Causal Loop Diagrams (CLDs) and Bayesian Networks (BNs) for enhancing resilience in power systems, focusing on Distributed Energy Resources (DER) planning. By automating CLD analysis in Python's matplotlib, we present a tool for rapid model validation and structural accuracy, crucial for power system planners. This hybrid approach utilizes BNs for inferential depth and CLDs for dynamic system modeling, offering a comprehensive framework for policy formulation and collaborative strategy development against disruptions. Here, we highlight the tool's capability to identify and analyze interconnected feedback loops, facilitating a deeper understanding of DER integration's impact on network resilience. This work aims to bridge quantitative analysis and qualitative insights, addressing the limitations of each method while providing a robust model for power system resilience assessment.

14 SOLAR ENERGY↗
DOE OSTI2021

Enhanced Data Efficiency Using Deep Neural Networks and Gaussian Processes for Aerodynamic Design Optimization

Adjoint-based optimization methods are attractive for aerodynamic shape design primarily due to their computational costs being independent of the dimensionality of the input space and their ability to generate high-fidelity gradients that can then be used in a gradient-based optimizer. This makes them very well suited for high-fidelity simulation based aerodynamic shape optimization of highly parametrized geometries such as aircraft wings. However, the development of adjoint-based solvers involve careful mathematical treatment and their implementation require detailed software development. Furthermore, they can become prohibitively expensive when multiple optimization problems are being solved, each requiring multiple restarts to circumvent local optima. In this work, we propose a machine learning enabled, surrogate-based framework that replaces the expensive adjoint solver, without compromising on predicting predictive accuracy. Specifically, we first train a deep neural network (DNN) from training data generated from evaluating the high-fidelity simulation model on a model-agnostic design of experiments on the geometry shape parameters. The optimum shape may then be computed by using a gradient-based optimizer coupled with the trained DNN. Subsequently, we also perform a gradient-free Bayesian optimization, where the trained DNN is used as the prior mean. We observe that the latter framework (DNN-BO) improves upon the DNN-only based optimization strategy for the same computational cost. Overall, this framework predicts the true optimum with very high accuracy, while requiring far fewer high-fidelity function calls compared to the adjoint-based method. Furthermore, we show that multiple optimization problems can be solved with the same machine learning model with high accuracy, to amortize the offline costs associated with constructing our models. Our methodology finds applications in the early stages of aerospace design. (C) 2021 Published by Elsevier Masson SAS.

Renganathan, S. Ashwin↗
DOE OSTI2025

Boosting efficiency and reducing graph reliance: Basis adaptation integration in Bayesian multi-fidelity networks

The computational cost of high-fidelity numerical models makes outer-loop analysis, which requires repeated interrogation of the model such as uncertainty quantification, computationally demanding. Multi-fidelity methods, which construct a surrogate model using data from an ensemble of models of varying cost and accuracy, can substantially reduce the cost of outer-loop analysis. However, these methods can be difficult to apply when the model ensemble does not admit a clear hierarchy a priori and the correlations between models are low. Consequently, in this paper, we present a multi-fidelity method that leverages dimension reduction to enhance the correlation between models, thereby reducing the amount of data needed to train a surrogate from an unordered ensemble of models. Our method utilizes basis adaptation to build low-dimensional polynomial chaos expansions of each model and employs Multi-fidelity Networks to encode the relationships among models. We show that the resulting method exhibit two notable advantages over its counterpart: (1) enhanced accuracy (both reduced bias and variance); and (2) reduced dependency on the graph structure encoding relationships among models. We demonstrate the approach on an analytical test problem and a challenging finite element model for a spent nuclear fuel. Our method produces a surrogate model that is significantly more accurate than either a single-fidelity surrogate or a multi-fidelity surrogate constructed without basis adaptation.

42 ENGINEERING↗
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↗