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At least 991 records · Page 55

Gaussian process hydrodynamics

Abstract We present a Gaussian process (GP) approach, called Gaussian process hydrodynamics (GPH) for approximating the solution to the Euler and Navier-Stokes (NS) equations. Similar to smoothed particle hydrodynamics (SPH), GPH is a Lagrangian particle-based approach that involves the tracking of a finite number of particles transported by a flow. However, these particles do not represent mollified particles of matter but carry discrete/partial information about the continuous flow. Closure is achieved by placing a divergence-free GP prior ξ on the velocity field and conditioning it on the vorticity at the particle locations. Known physics (e.g., the Richardson cascade and velocity increment power laws) is incorporated into the GP prior by using physics-informed additive kernels. This is equivalent to expressing ξ as a sum of independent GPs ξ l , which we call modes, acting at different scales (each mode ξ l self-activates to represent the formation of eddies at the corresponding scales). This approach enables a quantitative analysis of the Richardson cascade through the analysis of the activation of these modes, and enables us to analyze coarse-grain turbulence statistically rather than deterministically. Because GPH is formulated by using the vorticity equations, it does not require solving a pressure equation. By enforcing incompressibility and fluid-structure boundary conditions through the selection of a kernel, GPH requires significantly fewer particles than SPH. Because GPH has a natural probabilistic interpretation, the numerical results come with uncertainty estimates, enabling their incorporation into an uncertainty quantification (UQ) pipeline and adding/removing particles (quanta of information) in an adapted manner. The proposed approach is suitable for analysis because it inherits the complexity of state-of-the-art solvers for dense kernel matrices and results in a natural definition of turbulence as information loss. Numerical experiments support the importance of selecting physics-informed kernels and illustrate the major impact of such kernels on the accuracy and stability. Because the proposed approach uses a Bayesian interpretation, it naturally enables data assimilation and predictions and estimations by mixing simulation data and experimental data.

Mathematics↗

High-resolution x-ray spectrometer for x-ray absorption fine structure spectroscopy

Two extended x-ray absorption fine structure flat crystal x-ray spectrometers (EFX’s) were designed and built for high-resolution x-ray spectroscopy over a large energy range with flexible, on-shot energy dispersion calibration capabilities. The EFX uses a flat silicon [111] crystal in the reflection geometry as the energy dispersive optic covering the energy range of 6.3–11.4 keV and achieving a spectral resolution of 4.5 eV with a source size of 50 μm at 7.2 keV. A shot-to-shot configurable calibration filter pack and Bayesian inference routine were used to constrain the energy dispersion relation to within ±3 eV. The EFX was primarily designed for x-ray absorption fine structure (XAFS) spectroscopy and provides significant improvement to the Laboratory for Laser Energetics’ OMEGA-60 XAFS experimental platform. The EFX is capable of performing extended XAFS measurements of multiple absorption edges simultaneously on metal alloys and x-ray absorption near-edge spectroscopy to measure the electron structure of compressed 3d transition metals.

47 OTHER INSTRUMENTATION↗

PROBABILISTIC CATALOGS FOR CROWDED STELLAR FIELDS

We present and implement a probabilistic (Bayesian) method for producing catalogs from images of stellar fields. The method is capable of inferring the number of sources N in the image and can also handle the challenges introduced by noise, overlapping sources, and an unknown point-spread function. The luminosity function of the stars can also be inferred, even when the precise luminosity of each star is uncertain, via the use of a hierarchical Bayesian model. The computational feasibility of the method is demonstrated on two simulated images with different numbers of stars. We find that our method successfully recovers the input parameter values along with principled uncertainties even when the field is crowded. We also compare our results with those obtained from the SExtractor software. While the two approaches largely agree about the fluxes of the bright stars, the Bayesian approach provides more accurate inferences about the faint stars and the number of stars, particularly in the crowded case.

79 ASTRONOMY AND ASTROPHYSICS↗

Strong Lensing Parameter Estimation on Ground-Based Imaging Data Using Simulation-Based Inference

Current ground-based cosmological surveys, such as the Dark Energy Survey (DES), are predicted to discover thousands of galaxy-scale strong lenses, while future surveys, such as the Vera Rubin Observatory Legacy Survey of Space and Time (LSST) will increase that number by 1-2 orders of magnitude. The large number of strong lenses discoverable in future surveys will make strong lensing a highly competitive and complementary cosmic probe. To leverage the increased statistical power of the lenses that will be discovered through upcoming surveys, automated lens analysis techniques are necessary. We present two Simulation-Based Inference (SBI) approaches for lens parameter estimation of galaxy-galaxy lenses. We demonstrate the successful application of Neural Posterior Estimation (NPE) to automate the inference of a 12-parameter lens mass model for DES-like ground-based imaging data. We compare our NPE constraints to a Bayesian Neural Network (BNN) and find that it outperforms the BNN, producing posterior distributions that are for the most part both more accurate and more precise; in particular, several source-light model parameters are systematically biased in the BNN implementation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

BAYESIAN CALIBRATION OF SAFETY CODES USING DATA FROM SEPARATE-AND INTEGRAL EFFECTS TESTS

Large-scale system codes for simulation of safety performance of nuclear plants may contain parameters whose values are not known very accurately. In order to be able to use the results of these simulation codes with confidence, it is important to learn how the uncertainty on the values of these parameters affects the output of the codes. New information from tests or operating experience is incorporated into safety codes by a process known as calibration, which reduces uncertainty in the output of the safety code, and thereby improves its support for decision-making. Modern analysis capabilities afford very significant improvements on classical ways of doing calibration, and the work reported here implements some of those improvements. The key innovation has come from development of safety code surrogate model (code emulator) construction and prediction algorithms. A surrogate is needed for calibration of plant-scale simulation codes because the multivariate nature of the problem (i.e., the need to adjust multiple uncertain parameters at once to fit multiple pieces of new information) calls for multiple evaluations of performance, which, for a computation-intensive model, makes calibration very computation-intensive. Use of a fast surrogate makes the calibration processes used here with Markov Chain Monte Carlo (MCMC) sampling feasible. Moreover, most traditional surrogates do not provide uncertainty information along with their predictions, but the Gaussian Process (GP) based code surrogates used here do. This improves the soundness of the code calibration process. Results are demonstrated on a simplified scenario with data from Separate and Integral Effect Tests.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Design Optimization of a Criticality Experiment for the Molten Chloride Reactor Experiment Facility

Neutronics simulations of Molten Chloride Fast Reactors have quantifiable biases that arise from nuclear data, modeling choices, or numerical methods. The multiphysics nature of molten salt reactors makes it challenging to disentangle neutronics modeling biases from biases originating from other physical phenomena. In comparison to a mock-up reactor, criticality experiments can specifically assess the neutronics modeling bias while limiting multiphysics effects. The criticality experiment must be neutronically representative of the full-scale reactor to be valuable. Here, in this paper, we describe the design of a criticality experiment to validate only the neutronics of TerraPower’s Molten Chloride Reactor Experiment (MCRE) and its criticality safety upset scenarios. The proposed experiment uses different chlorine-containing materials to maximize its similarity to the MCRE. The design process uses a constrained Bayesian optimization algorithm to investigate different objective functions that use covariance information for 35 Cl nuclear data. The experiments could reduce the nuclear data–induced uncertainty in k eff of the MCRE from 2161 to 886 pcm. They would also increase the upper subcritical limit of the MCRE criticality safety upset scenario from 0.94101 to 0.94476 when using the WHISPER analysis framework.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Obscuration-dependent evolution of active galactic nuclei

We aim to constrain the evolution of active galactic nuclei (AGNs) as a function of obscuration using an X-ray-selected sample of ∼2000 AGNs from a multi-tiered survey including the CDFS, AEGIS-XD, COSMOS, and XMM-XXL fields. The spectra of individual X-ray sources are analyzed using a Bayesian methodology with a physically realistic model to infer the posterior distribution of the hydrogen column density and intrinsic X-ray luminosity. We develop a novel non-parametric method that allows us to robustly infer the distribution of the AGN population in X-ray luminosity, redshift, and obscuring column density, relying only on minimal smoothness assumptions. Our analysis properly incorporates uncertainties from low count spectra, photometric redshift measurements, association incompleteness, and the limited sample size. We find that obscured AGNs with N {sub H} > 10{sup 22} cm{sup –2} account for 77{sub −5}{sup +4}% of the number density and luminosity density of the accretion supermassive black hole population with L {sub X} > 10{sup 43} erg s{sup –1}, averaged over cosmic time. Compton-thick AGNs account for approximately half the number and luminosity density of the obscured population, and 38{sub −7}{sup +8}% of the total. We also find evidence that the evolution is obscuration dependent, with the strongest evolution around N {sub H} ≈ 10{sup 23} cm{sup –2}. We highlight this by measuring the obscured fraction in Compton-thin AGNs, which increases toward z ∼ 3, where it is 25% higher than the local value. In contrast, the fraction of Compton-thick AGNs is consistent with being constant at ≈35%, independent of redshift and accretion luminosity. We discuss our findings in the context of existing models and conclude that the observed evolution is, to first order, a side effect of anti-hierarchical growth.

79 ASTRONOMY AND ASTROPHYSICS↗

Operation Optimization Using Reinforcement Learning with Integrated Artificial Reasoning Framework

In large and complex systems, operational decision-making requires a systematic analysis with a vast amount of data from both process parameters and component status monitoring. In this paper, we present an integrated artificial reasoning approach for system state transition models that can help operational decision-making with explainable and traceable reasoning. The integrated artificial reasoning framework is a physics-based approach of defining the system structure in a Bayesian network, so we leveraged it in a Markov decision process (MDP) for finding optimal operational solutions. In our proposed framework, the MDP is implemented on a dynamic Bayesian network (DBN), which represents causalities in a system. The multilevel flow modeling was utilized in order to extract these causalities in a more efficient and objective manner. Since multilevel flow modeling is based on the fundamental energy and mass conservation laws, the target system is decomposed into several mass, energy, and information structures, which serve as the basis for a DBN. The MDP consists of the processes of finding a solution for the Bellman equation, which can be derived from the conditional probability equations of the constructed DBN. System operators can capture stochastic system dynamics as multiple subsystem state transitions based on their physical relations and uncertainties coming from the component degradation process or random failures. We analyzed a simplified example system to illustrate finding an optimal operational policy with this approach.

Kim, Junyung↗

Autonomous platform for solution processing of electronic polymers

The manipulation of electronic polymers’ solid-state properties through processing is crucial in electronics and energy research. Yet, efficiently processing electronic polymer solutions into thin films with specific properties remains a formidable challenge. We introduce Polybot, an artificial intelligence (AI) driven automated material laboratory designed to autonomously explore processing pathways for achieving high-conductivity, low-defect electronic polymers films. Leveraging importance-guided Bayesian optimization, Polybot efficiently navigates a complex 7-dimensional processing space. In particular, the automated workflow and algorithms effectively explore the search space, mitigate biases, employ statistical methods to ensure data repeatability, and concurrently optimize multiple objectives with precision. The experimental campaign yields scale-up fabrication recipes, producing transparent conductive thin films with averaged conductivity exceeding 4500 S/cm. Feature importance analysis and morphological characterizations reveal key design factors. This work signifies a significant step towards transforming the manufacturing of electronic polymers, highlighting the potential of AI-driven automation in material science.

Wang, Chengshi [Argonne National Laboratory (ANL),↗

A Constraint on Primordial B-modes from the First Flight of the Spider Balloon-borne Telescope

We present the first linear polarization measurements from the 2015 long-duration balloon flight of Spider, which is an experiment that is designed to map the polarization of the cosmic microwave background (CMB) on degree angular scales. The results from these measurements include maps and angular power spectra from observations of 4.8% of the sky at 95 and 150 GHz, along with the results of internal consistency tests on these data. While the polarized CMB anisotropy from primordial density perturbations is the dominant signal in this region of sky, Galactic dust emission is also detected with high significance. Galactic synchrotron emission is found to be negligible in the Spider bands. We employ two independent foreground-removal techniques to explore the sensitivity of the cosmological result to the assumptions made by each. The primary method uses a dust template derived from Planck data to subtract the Galactic dust signal. A second approach, which constitutes a joint analysis of Spider and Planck data in the harmonic domain, assumes a modified-blackbody model for the spectral energy distribution of the dust with no constraint on its spatial morphology. Using a likelihood that jointly samples the template amplitude and r parameter space, we derive 95% upper limits on the primordial tensor-to-scalar ratio from Feldman–Cousins and Bayesian constructions, finding r < 0.11 and r < 0.19, respectively. Roughly half the uncertainty in r derives from noise associated with the template subtraction. New data at 280 GHz from Spider's second flight will complement the Planck polarization maps, providing powerful measurements of the polarized Galactic dust emission.

79 ASTRONOMY AND ASTROPHYSICS↗

Model form and sensitivity analysis of CALPHAD-based nucleation models in b-stabilized Ti alloys

Accurate prediction of α-phase nucleation and growth in β-stabilized titanium alloys is crucial for designing heat treatments to optimize mechanical properties in additively manufactured lightweight components. Ideally, predictions of nucleation and growth would incorporate both top-down observations of past experimental heat treatments and bottom-up modeling of phase transformations; however, the appropriate method of combining these information sources is not self-evident. Combining top-down and bottom-up information requires a unified form of model that can connect between spatiotemporal scales, as well as sets of fitting parameters that can be identified by each data source. The selection of which parameters to fit to which data source can be made based on expert opinion, or by performing a sensitivity analysis. In solid-solid nucleation, direct observation of the nucleation and growth process is challenging. Most data on the heat treatment-controlled phase transformations are not in-situ. To predict the process and outcome of the nucleation, growth and coarsening of precipitates, theoretical models of the nucleation pathway are used to bridge the gap. Many sources of uncertainty affect the modeling of this nucleation process. It can be influenced by small variations in the thermomechanical processing history, chemical composition, and initial microstructure. If molecular dynamics (MD) simulations are used to determine thermodynamic quantities and inform CALPHAD modeling, additional uncertainty can be introduced and accounted for using Bayesian methods. Top-down uncertainties require additional steps to quantify. The influence of nucleation model form on the sensitivity of predictions to input parameters and physical conditions is the focus of this study. Classical nucleation theory (CNT) allows modeling to formulate the nucleation as homogeneous or, more commonly, heterogeneous. Non-classical nucleation models are also increasingly explored as a means of reconciling top-down and bottom-up data. In this study, the sensitivity of the intragranular nucleation of α in a β-annealed, slow-cooled aging (BASCA) heat treatment of β-stabilized Ti5553 alloy is explored using CNT and both heterogeneous and homogeneous assumptions. The Kampmann-Wagner Numerical model of precipitate nucleation and growth is employed. Using open-source tools (pyCalphad and thermodynamic modeling of TiMo as a surrogate system, a sensitivity analysis is performed to measure variations in key parameters, including chemical driving force, interfacial energy, and diffusivity, as they relate to predictions of precipitate number density. The inclusion of top-down and bottom-up data in selection of nucleation model form is discussed.

Rodriguez Negron, A. M.↗

Uncertainty analysis of wavelet-based feature extraction for isotope identification on NaI gamma-ray spectra

Low-resolution isotope identifiers are widely deployed for nuclear security purposes, but these detectors currently demonstrate problems in making correct identifications in many typical usage scenarios. While there are many hardware alternatives and improvements that can be made, performance on existing low resolution isotope identifiers should be able to be improved by developing new identification algorithms. We have developed a wavelet-based peak extraction algorithm and an implementation of a Bayesian classifier for automated peak-based identification. The peak extraction algorithm has been extended to compute uncertainties in the peak area calculations. To build empirical joint probability distributions of the peak areas and uncertainties, a large set of spectra were simulated in MCNP6 and processed with the wavelet-based feature extraction algorithm. Kernel density estimation was then used to create a new component of the likelihood function in the Bayesian classifier. Furthermore, identification performance is demonstrated on a variety of real low-resolution spectra, including Category I quantities of special nuclear material.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Disease mapping based on stochastic SIR-SI model for Dengue and Chikungunya in Malaysia

This paper describes and demonstrates a method for relative risk estimation which is based on the stochastic SIR-SI vector-borne infectious disease transmission model specifically for Dengue and Chikungunya diseases in Malaysia. Firstly, the common compartmental model for vector-borne infectious disease transmission called the SIR-SI model (susceptible-infective-recovered for human populations; susceptible-infective for vector populations) is presented. This is followed by the explanations on the stochastic SIR-SI model which involve the Bayesian description. This stochastic model then is used in the relative risk formulation in order to obtain the posterior relative risk estimation. Then, this relative estimation model is demonstrated using Dengue and Chikungunya data of Malaysia. The viruses of these diseases are transmitted by the same type of female vector mosquito named Aedes Aegypti and Aedes Albopictus. Finally, the findings of the analysis of relative risk estimation for both Dengue and Chikungunya diseases are presented, compared and displayed in graphs and maps. The distribution from risk maps show the high and low risk area of Dengue and Chikungunya diseases occurrence. This map can be used as a tool for the prevention and control strategies for both diseases.

60 APPLIED LIFE SCIENCES↗

Deeply uncertain: comparing methods of uncertainty quantification in deep learning algorithms

We present a comparison of methods for uncertainty quantification (UQ) in deep learning algorithms in the context of a simple physical system. Three of the most common uncertainty quantification methods - Bayesian Neural Networks (BNN), Concrete Dropout (CD), and Deep Ensembles (DE) - are compared to the standard analytic error propagation. We discuss this comparison in terms endemic to both machine learning ("epistemic" and "aleatoric") and the physical sciences ("statistical" and "systematic"). The comparisons are presented in terms of simulated experimental measurements of a single pendulum - a prototypical physical system for studying measurement and analysis techniques. Our results highlight some pitfalls that may occur when using these UQ methods. For example, when the variation of noise in the training set is small, all methods predicted the same relative uncertainty independently of the inputs. This issue is particularly hard to avoid in BNN. On the other hand, when the test set contains samples far from the training distribution, we found that no methods sufficiently increased the uncertainties associated to their predictions. This problem was particularly clear for CD. In light of these results, we make some recommendations for usage and interpretation of UQ methods.

59 BASIC BIOLOGICAL SCIENCES↗

Comparing Automated Posterior Estimation Techniques for Modeling Strong Lenses In Ground-based Survey Data

Current and future ground-based cosmological surveys, such as the Dark Energy Survey (DES), and the Vera Rubin Observatory Legacy Survey of Space and Time (LSST), are predicted to discover thousands to tens of thousands of strong gravitational lenses. The large number of strong lenses discoverable in future surveys will make strong lensing a highly competitive and complementary cosmic probe. However, conventional lens modeling techniques are unable to scale up to the sheer number of lenses that will be discovered through upcoming surveys. Therefore, the use of automated lens analysis techniques is necessary. We demonstrate that machine learning methods can be used to automate the inference of informative model posteriors of strong lensing systems in ground-based surveys with credible uncertainty estimation. We present two Simulation-Based Inference (SBI) approaches for lens parameter estimation of galaxy-galaxy lenses. We demonstrate applications of Neural Posteriors Estima tors (NPEs) and Bayesian Neural Network (BNNs) to automate the inference of a 12-parameter lensing system for DES-like ground-based imaging data. We apply a suite of diagnostics (e.g., posterior coverage and SBC) to validate the performance of our methods. We find that NPEs outperform the BNN, producing posterior distributions that are for the most part both more accurate and more precise; in particular, several source-light model parameters are systematically biased in the BNN implementation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Constraining Physical Models at Gigabar Pressures

High-energy-density (HED) experiments in convergent geometry are able to test physical models at pressures beyond hundreds of millions of atmospheres. The measurements from these experiments are generally highly integrated and require unique analysis techniques to procure quantitative information. This work describes a methodology to constrain the physics in convergent HED experiments by adapting the methods common to many other fields of physics. As an example, a mechanical model of an imploding shell is constrained by data from a thin-shelled direct-drive exploding-pusher experiment on the OMEGA Laser System using Bayesian inference, resulting in the reconstruction of the shell dynamics and energy transfer during the implosion. The model is tested by analyzing synthetic data from a 1-D hydrodynamics code and is sampled using a Markov chain Monte Carlo to generate the posterior distributions of the model parameters. The goal of this work is to demonstrate a general methodology that can be used to draw conclusions from a wide variety of HED experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Bayes goes fast: Uncertainty quantification for a covariant energy density functional emulated by the reduced basis method

A covariant energy density functional is calibrated using a principled Bayesian statistical framework informed by experimental binding energies and charge radii of several magic and semi-magic nuclei. The Bayesian sampling required for the calibration is enabled by the emulation of the high-fidelity model through the implementation of a reduced basis method (RBM)—a set of dimensionality reduction techniques that can speed up demanding calculations involving partial differential equations by several orders of magnitude. The RBM emulator we build—using only 100 evaluations of the high-fidelity model—is able to accurately reproduce the model calculations in tens of milliseconds on a personal computer, an increase in speed of nearly a factor of 3,300 when compared to the original solver. Besides the analysis of the posterior distribution of parameters, we present model calculations for masses and radii with properly estimated uncertainties. We also analyze the model correlation between the slope of the symmetry energy L and the neutron skin of 48 Ca and 208 Pb. The straightforward implementation and outstanding performance of the RBM makes it an ideal tool for assisting the nuclear theory community in providing reliable estimates with properly quantified uncertainties of physical observables. Such uncertainty quantification tools will become essential given the expected abundance of data from the recently inaugurated and future experimental and observational facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Time-resolved x-ray crystallography capture of a slow reaction tetrahydrofolate intermediate

Time-resolved crystallography is a powerful technique to elucidate molecular mechanisms at both spatial (angstroms) and temporal (picoseconds to seconds) resolutions. We recently discovered an unusually slow reaction at room temperature that occurs on the order of days: the in crystalline reverse oxidative decay of the chemically labile (6S)-5,6,7,8-tetrahydrofolate in complex with its producing enzyme Escherichia coli dihydrofolate reductase. Here, we report the critical analysis of a representative dataset at an intermediate reaction time point. A quinonoid-like intermediate state lying between tetrahydrofolate and dihydrofolate features a near coplanar geometry of the bicyclic pterin moiety, and a tetrahedral sp 3 C6 geometry is proposed based on the apparent mFo-DFc omit electron densities of the ligand. The presence of this intermediate is strongly supported by Bayesian difference refinement. Isomorphous Fo-Fo difference map and multi-state refinement analyses suggest the presence of end-state ligand populations as well, although the putative intermediate state is likely the most populated. A similar quinonoid intermediate previously proposed to transiently exist during the oxidation of tetrahydrofolate was confirmed by polarography and UV-vis spectroscopy to be relatively stable in the oxidation of its close analog tetrahydropterin. We postulate that the constraints on the ligand imposed by the interactions with the protein environment might be the origin of the slow reaction observed by time-resolved crystallography.

59 BASIC BIOLOGICAL SCIENCES↗