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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Inverse prediction of PuO2 processing conditions using Bayesian seemingly unrelated regression with functional data

Over the past decade, a variety of innovative methodologies have been developed to better characterize the relationships between processing conditions and the physical, morphological, and chemical features of special nuclear material (SNM). Different processing conditions generate SNM products with different features, which are known as “signatures” because they are indicative of the processing conditions used to produce the material. These signatures can potentially allow a forensic analyst to determine which processes were used to produce the SNM and make inferences about where the material originated. This article investigates a statistical technique for relating processing conditions to the morphological features of PuO 2 particles. We develop a Bayesian implementation of seemingly unrelated regression (SUR) to inverse-predict unknown PuO 2 processing conditions from known PuO 2 features. Model results from simulated data demonstrate the usefulness of the technique. Applied to empirical data from a bench-scale experiment specifically designed with inverse prediction in mind, our model successfully predicts nitric acid concentration, while results for Pu concentration and precipitation temperature were equivalent to a simple mean model. Our technique compliments other recent methodologies developed for forensic analysis of nuclear material and can be generalized across the field of chemometrics for application to other materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Analytical gradient-based optimization of CALPHAD model parameters

The calibration of CALPHAD (CALculation of PHAse Diagrams) models involves the solution of a very challenging high-dimensional multiobjective optimization problem. Traditional approaches to parameter fitting predominantly rely on gradient-free methods, which while robust, are computationally inefficient and often scale poorly with model complexity. In this work, we introduce and demonstrate a generalizable framework for analytic gradient-based optimization of the parameters of the CALPHAD model enabled by the recently formalized Jansson derivative technique. This method allows for efficient evaluation of gradients of thermodynamic properties at equilibrium with respect to model parameters, even in the presence of arbitrarily complex internal degrees of freedom. Leveraging these semi-analytic gradients, we employ the conjugate gradient (CG) method to optimize thermodynamic model parameters for four binary alloy systems: Cu-Mg, Fe-Ni, Cr-Ni, and Cr-Fe. Across all systems, CG achieves comparable or superior optimality relative to Bayesian ensemble Markov Chain Monte Carlo (MCMC) with improvements in computational efficiency ranging from one to three orders of magnitude. Furthermore, our results establish a new paradigm for CALPHAD assessments in which high fidelity data-rich model calibration becomes tractable using deterministic gradient-informed algorithms.

CALPHAD↗
DOE OSTI2022

Variability and Spectral Characteristics of Three Flaring Gamma-Ray Quasars Observed by VERITAS and Fermi-LAT

Flat-spectrum radio quasars (FSRQs) are the most luminous blazars at GeV energies but only rarely emit detectable fluxes of TeV gamma rays, typically during bright GeV flares. We explore the gamma-ray variability and spectral characteristics of three FSRQs that have been observed at GeV and TeV energies by Fermi-LAT and VERITAS, making use of almost 100 hr of VERITAS observations spread over 10 yr: 3C 279, PKS 1222+216, and Ton 599. We explain the GeV flux distributions of the sources in terms of a model derived from a stochastic differential equation describing fluctuations in the magnetic field in the accretion disk and estimate the timescales of magnetic flux accumulation and stochastic instabilities in their accretion disks. We identify distinct flares using a procedure based on Bayesian blocks and analyze their daily and subdaily variability and gamma-ray energy spectra. Using observations from VERITAS, as well as Fermi, Swift, and the Steward Observatory, we model the broadband spectral energy distributions of PKS 1222+216 and Ton 599 during very high energy (VHE)–detected flares in 2014 and 2017, respectively, strongly constraining the jet Doppler factors and gamma-ray emission region locations during these events. Finally, we place theoretical constraints on the potential production of PeV-scale neutrinos during these VHE flares.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

AI and extreme scale computing to learn and infer the physics of higher order gravitational wave modes of quasi-circular, spinning, non-precessing black hole mergers

We use artificial intelligence (AI) to learn and infer the physics of higher order gravitational wave modes of quasi-circular, spinning, non precessing binary black hole mergers. We trained AI models using 14 million waveforms, produced with the surrogate model NRHybSur3dq8, that include modes up to $\ell$ ≤ 4 and (5,5), except for (4,0) and (4,1), that describe binaries with mass-ratios $\textit{q}$ ≤ 8, individual spins $s^z_{\{1,2\}} \in$[–0.8,0.8], and inclination angle $θ \in$ [0,π]. Our probabilistic AI surrogates can accurately constrain the mass-ratio, individual spins, effective spin, and inclination angle of numerical relativity waveforms that describe such signal manifold. We compared the predictions of our AI models with Gaussian process regression, random forest, k-nearest neighbors, and linear regression, and with traditional Bayesian inference methods through the PyCBC Inference toolkit, finding that AI outperforms all these approaches in terms of accuracy, and are between three to four orders of magnitude faster than traditional Bayesian inference methods. Our AI surrogates were trained within 3.4 hours using distributed training on 1,536 NVIDIA V100 GPUs in the Summit supercomputer.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Designing the Protocols for Programmable Ammonia Catalysis

Programmable catalysis can provide a more energy-efficient and cost-effective route to enhancing commercial ammonia production, a key process in the advancement of renewable energy technologies and the manufacture of fertilizers and basic chemicals. This work explores the computational discovery of optimal forcing protocols to drive such dynamic catalysis models. By employing matrix-free time-stepper methods, coupled with an optimization approach, that integrates Bayesian optimization with a Bayesian continuation strategy to efficiently discover the periodic steady states of such periodically forced systems, we enable the discovery of complex optimal catalyst strain waveforms, while ensuring robust solver convergence. We demonstrate the flexibility of our approach to discover optimized forcing protocols under varying physical constraints on strain modulation or other catalyst operating parameters. We show that these can have a temporal structure more complex than simple step functions. In order to detect undesirable catalytic loops that may correlate with overall reduced performance, we perform a study using graph-theoretical analysis to investigate the dynamics of catalytic kinetic networks formed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Exploring physics of ferroelectric domain walls via Bayesian analysis of atomically resolved STEM data

The physics of ferroelectric domain walls is explored using the Bayesian inference analysis of atomically resolved STEM data. We demonstrate that domain wall profile shapes are ultimately sensitive to the nature of the order parameter in the material, including the functional form of Ginzburg-Landau-Devonshire expansion, and numerical value of the corresponding parameters. The preexisting materials knowledge naturally folds in the Bayesian framework in the form of prior distributions, with the different order parameters forming competing (or hierarchical) models. Here, we explore the physics of the ferroelectric domain walls in BiFeO 3 using this method, and derive the posterior estimates of relevant parameters. More generally, this inference approach both allows learning materials physics from experimental data with associated uncertainty quantification, and establishing guidelines for instrumental development answering questions on what resolution and information limits are necessary for reliable observation of specific physical mechanisms of interest.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Analysis of proton bunch parameters in the AWAKE experiment

A precise characterization of the incoming proton bunch parameters is required to accurately simulate the self-modulation process in the Advanced Wakefield Experiment (AWAKE). This paper presents an analysis of the parameters of the incoming proton bunches used in the later stages of the AWAKE Run 1 data-taking period. The transverse structure of the bunch is observed at multiple positions along the beamline using scintillating or optical transition radiation screens. The parameters of a model that describes the bunch transverse dimensions and divergence are fitted to represent the observed data using Bayesian inference. Finally, the analysis is tested on simulated data and then applied to the experimental data.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

ARES. II. Characterizing the Hot Jupiters WASP-127 b, WASP-79 b, and WASP-62b with the Hubble Space Telescope

This paper presents the atmospheric characterization of three large, gaseous planets: WASP-127 b, WASP-79 b, and WASP-62 b. We analyzed spectroscopic data obtained with the G141 grism (1.088–1.68 μm) of the Wide Field Camera 3 on board the Hubble Space Telescope using the Iraclis pipeline and the TauREx3 retrieval code, both of which are publicly available. For WASP-127 b, which is the least dense planet discovered so far and is located in the short-period Neptune desert, our retrieval results found strong water absorption corresponding to an abundance of log(H{sub 2}O) = −2.71{sub −1.05}{sup +0.78} and absorption compatible with an iron hydride abundance of log(FeH) = −5.25{sub −1.10}{sup +0.88}, with an extended cloudy atmosphere. We also detected water vapor in the atmospheres of WASP-79 b and WASP-62 b, with best-fit models indicating the presence of iron hydride, too. We used the Atmospheric Detectability Index as well as Bayesian log evidence to quantify the strength of the detection and compared our results to the hot Jupiter population study by Tsiaras et al. While all the planets studied here are suitable targets for characterization with upcoming facilities such as the James Webb Space Telescope and Ariel, WASP-127 b is of particular interest due to its low density, and a thorough atmospheric study would develop our understanding of planet formation and migration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Adaptive changes in sexual behavior in the high–risk population in response to human monkeypox transmission in Canada can help control the outbreak: Insights from a two–group, two–route epidemic model

Monkeypox, a zoonotic disease, is emerging as a potential sexually transmitted infection/disease, with underlying transmission mechanisms still unclear. We devised a risk-structured, compartmental model, incorporating sexual behavior dynamics. We compared different strategies targeting the high-risk population: a scenario of control policies geared toward the use of condoms and/or sexual abstinence (robust control strategy) with risk compensation behavior change, and a scenario of control strategies with behavior change in response to the doubling rate (adaptive control strategy). Monkeypox's basic reproduction number is 1.464, 0.0066, and 1.461 in the high-risk, low-risk, and total populations, respectively, with the high-risk group being the major driver of monkeypox spread. Policies imposing condom use or sexual abstinence need to achieve a 35% minimum compliance rate to stop further transmission, while a combination of both can curb the spread with 10% compliance to abstinence and 25% to condom use. With risk compensation, the only option is to impose sexual abstinence by at least 35%. Adaptive control is more effective than robust control where the daily sexual contact number is reduced proportionally and remains constant thereafter, shortening the time to epidemic peak, lowering its size, facilitating disease attenuation, and playing a key role in controlling the current outbreak.

60 APPLIED LIFE SCIENCES↗
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

Q-Cluster: Quantum Error Mitigation Through Noise-Aware Unsupervised Learning

Quantum error mitigation (QEM) is critical in reducing the impact of noise in the pre-fault-tolerant era, and is expected to complement error correction in fault-tolerant quantum computing (FTQC). In this work, we propose a novel QEM approach, Q-Cluster, that uses unsupervised learning (clustering) to reshape the measured bit-string distribution. Our approach starts with a simplified bit-flip noise model. It first performs clustering on noisy measurement results, i.e., bit-strings, based on the Hamming distance. The centroid of each cluster is calculated using a qubit-wise majority vote. Next, the noisy distribution is adjusted with the clustering outcomes and the bitflip error rates using Bayesian inference. Our simulation results show that Q-Cluster can mitigate high noise rates (up to 40% per qubit) with the simple bit-flip noise model. However, real quantum computers do not fit such a simple noise model. To address the problem, we (a) apply Pauli twirling to tailor the complex noise channels to Pauli errors, and (b) employ a machine learning model, ExtraTrees regressor, to estimate an effective bit-flip error rate using a feature vector consisting of machine calibration data (gate & measurement error rates), circuit features (number of qubits, numbers of different types of gates, etc.) and the shape of the noisy distribution (entropy). Our experimental results show that our proposed Q-Cluster scheme improves the fidelity by a factor of 1.46x, on average, compared to the unmitigated output distribution, for a set of low-entropy benchmarks on five different IBM quantum machines. Our approach outperforms the state-of-art QEM approaches RZNE [28], M3 [24], Hammer [35], and QBEEP [33] by 1.26x,1.29x,1.47x, and 2.65 x, respectively.

42 ENGINEERING↗
DOE OSTI2021

Bayesian force fields from active learning for simulation of inter-dimensional transformation of stanene

Abstract We present a way to dramatically accelerate Gaussian process models for interatomic force fields based on many-body kernels by mapping both forces and uncertainties onto functions of low-dimensional features. This allows for automated active learning of models combining near-quantum accuracy, built-in uncertainty, and constant cost of evaluation that is comparable to classical analytical models, capable of simulating millions of atoms. Using this approach, we perform large-scale molecular dynamics simulations of the stability of the stanene monolayer. We discover an unusual phase transformation mechanism of 2D stanene, where ripples lead to nucleation of bilayer defects, densification into a disordered multilayer structure, followed by formation of bulk liquid at high temperature or nucleation and growth of the 3D bcc crystal at low temperature. The presented method opens possibilities for rapid development of fast accurate uncertainty-aware models for simulating long-time large-scale dynamics of complex materials.

Chemistry↗
DOE OSTI2020

General Bayesian Inference over the Stiefel Manifold via the Givens Transform

We introduce here an approach based on the Givens representation for posterior inference in statistical models with orthogonal matrix parameters, such as factor models and probabilistic principal component analysis (PPCA). We show how the Givens representation can be used to develop practical methods for transforming densities over the Stiefel manifold into densities over subsets of Euclidean space. We demonstrate how to deal with issues arising from the topology of the Stiefel manifold and how to inexpensively compute the change-of-measure terms. We introduce an auxiliary parameter approach that limits the impact of topological issues. We provide both analysis of our methods and numerical examples demonstrating the effectiveness of the approach. We also discuss how our Givens representation can be used to define general classes of distributions over the space of orthogonal matrices. We then give demonstrations on several examples showing how the Givens approach performs in practice in comparison with other methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Bayesian optimization to design a novel x-ray shaping device

In radiation therapy, x-ray dose must be precisely sculpted to the tumor, while simultaneously avoiding surrounding organs at risk. This requires modulation of x-ray intensity in space and/or time. Typically, this is achieved using a multi leaf collimator (MLC) - a complex mechatronic device comprising over one hundred individually powered tungsten ‘leaves’ that move in or out of the radiation field as required. Here, an all-electronic x-ray collimation concept with no moving parts is presented, termed “SPHINX”: Scanning Pencil-beam High-speed Intensity-modulated X-ray source. SPHINX utilizes a spatially distributed bremsstrahlung target and collimator array in conjunction with magnetic scanning of a high energy electron beam to generate a plurality of small x-ray “beamlets.” A simulation framework was developed in Topas Monte Carlo incorporating a phase space electron source, transport through user defined magnetic fields, bremsstrahlung x-ray production, transport through a SPHINX collimator, and dose in water. This framework was completely parametric, meaning a simulation could be built and run for any supplied geometric parameters. This functionality was coupled with Bayesian optimization to find the best parameter set based on an objective function which included terms to maximize dose rate for a user defined beamlet width while constraining inter-channel cross talk and electron contamination. Designs for beamlet widths of 5, 7, and 10 mm 2 were generated. Each optimization was run for 300 iterations and took approximately 40 h on a 24-core computer. For the optimized 7-mm model, a simulation of all beamlets in water was carried out including a linear scanning magnet calibration simulation. Finally, a back-of-envelope dose rate formalism was developed and used to estimate dose rate under various conditions. The optimized 5–, 7–, and 10-mm models had beamlet widths of 5.1 , 7.2 , and 10.1 mm 2 and dose rates of 3574, 6351, and 10 015 Gy/C, respectively. The reduction in dose rate for smaller beamlet widths is a result of both increased collimation and source occlusion. For the simulation of all beamlets in water, the scanning magnet calibration reduced the offset between the collimator channels and beam centroids from 2.9 ±1.9 mm to 0.01 ±0.03 mm. A slight reduction in dose rate of approximately 2% per degree of scanning angle was observed. Based on a back-of-envelope dose rate formalism, SPHINX in conjunction with next-generation linear accelerators has the potential to achieve substantially higher dose rates than conventional MLC-based delivery, with delivery of an intensity modulated 100 x 100 mm 2 field achievable in 0.9 to 10.6 s depending on the beamlet widths used. Bayesian optimization was coupled with Monte Carlo modeling to generate SPHINX geometries for various beamlet widths. A complete Monte Carlo simulation for one of these designs was developed, including electron beam transport of all beamlets through scanning magnets, x-ray production and collimation, and dose in water. These results demonstrate that SPHINX is a promising candidate for sculpting radiation dose with no moving parts, and has the potential to vastly improve both the speed and robustness of radiotherapy delivery. A multi-beam SPHINX system may be a candidate for delivering magavoltage FLASH RT in humans.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Bayesian Estimation of Oscillator Parameters: Toward Anomaly Detection and Cyber-Physical System Security

Cyber-physical system security presents unique challenges to conventional measurement science and technology. Anomaly detection in software-assisted physical systems, such as those employed in additive manufacturing or in DNA synthesis, is often hampered by the limited available parameter space of the underlying mechanism that is transducing the anomaly. As a result, the formulation of anomaly detection for such systems often leads to inverse or ill-posed problems, requiring statistical treatments. Here, we present Bayesian inference of unknown parameters associated with a generic actuator considered as a representative vital element of a cyber-physical system. Via a series of experimental input-output measurements, a transfer function for the actuator is obtained numerically, which serves as our model for the proposed method. Linear, nonlinear, and delayed dynamics may be assumed for the actuator response. By devising a code-based malicious signal, we study the efficacy of Bayesian inference for its potential to produce a detection, including uncertainty quantification, with a remarkably small number of input data points. Our approach should be adaptable to a variety of real-time cyber-physical anomaly detection scenarios.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

A Multifidelity Ensemble Kalman Filter with Reduced Order Control Variates

This work develops a new multi delity ensemble Kalman lter (MFEnKF) algorithm based on linear control variate framework. The approach allows for rigorous multi delity extensions of the EnKF, where the uncertainty in coarser delities in the hierarchy of models represent control variates for the uncertainty in ner delities. Small ensembles of high delity model runs are com- plemented by larger ensembles of cheaper, lower delity runs, to obtain much improved analyses at only small additional computational costs. We investigate the use of reduced order models as coarse delity control variates in the MFEnKF, and provide analyses to quantify the improvements over the traditional ensemble Kalman lters. We apply these ideas to perform data assimilation with a quasi-geostrophic test problem, using direct numerical simulation and a corresponding POD-Galerkin reduced order model. Numerical results show that the two- delity MFEnKF provides better analyses than existing EnKF algorithms at comparable or reduced computational costs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Off-the-shelf deep learning is not enough, and requires parsimony, Bayesianity, and causality

Abstract Deep neural networks (‘deep learning’) have emerged as a technology of choice to tackle problems in speech recognition, computer vision, finance, etc. However, adoption of deep learning in physical domains brings substantial challenges stemming from the correlative nature of deep learning methods compared to the causal, hypothesis driven nature of modern science. We argue that the broad adoption of Bayesian methods incorporating prior knowledge, development of solutions with incorporated physical constraints and parsimonious structural descriptors and generative models, and ultimately adoption of causal models, offers a path forward for fundamental and applied research.

97 MATHEMATICS AND COMPUTING↗