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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

The phase-space structure of nearby dark matter as constrained by the SDSS

Previous studies using numerical simulations have demonstrated that the shape of the cosmic web can be described by studying the Lagrangian displacement field. We extend these analyses, showing that it is now possible to perform a Lagrangian description of cosmic structure in the nearby Universe based on large-scale structure observations. Building upon recent Bayesian large-scale inference of initial conditions, we present a cosmographic analysis of the dark matter distribution and its evolution, referred to as the dark matter phase-space sheet, in the nearby universe as probed by the Sloan Digital Sky Survey main galaxy sample. We consider its stretchings and foldings using a tetrahedral tessellation of the Lagrangian lattice. The method provides extremely accurate estimates of nearby density and velocity fields, even in regions of low galaxy density. It also measures the number of matter streams, and the deformation and parity reversals of fluid elements, which were previously thought inaccessible using observations. We illustrate the approach by showing the phase-space structure of known objects of the nearby Universe such as the Sloan Great Wall, the Coma cluster and the Boötes void. We dissect cosmic structures into four distinct components (voids, sheets, filaments, and clusters), using the Lagrangian classifiers DIVA, ORIGAMI, and a new scheme which we introduce and call LICH. Because these classifiers use information other than the sheer local density, identified structures explicitly carry physical information about their formation history. Accessing the phase-space structure of dark matter in galaxy surveys opens the way for new confrontations of observational data and theoretical models. We have made our data products publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

In-flight polarization angle calibration for LiteBIRD: blind challenge and cosmological implications

We present a demonstration of the in-flight polarization angle calibration for the JAXA/ISAS second strategic large class mission, LiteBIRD, and estimate its impact on the measurement of the tensor-to-scalar ratio parameter, r, using simulated data. We generate a set of simulated sky maps with CMB and polarized foreground emission, and inject instrumental noise and polarization angle offsets to the 22 (partially overlapping) LiteBIRD frequency channels. Our in-flight angle calibration relies on nulling the EB cross correlation of the polarized signal in each channel. This calibration step has been carried out by two independent groups with a blind analysis, allowing an accuracy of the order of a few arc-minutes to be reached on the estimate of the angle offsets. Both the corrected and uncorrected multi-frequency maps are propagated through the foreground cleaning step, with the goal of computing clean CMB maps. We employ two component separation algorithms, the Bayesian-Separation of Components and Residuals Estimate Tool (B-SeCRET), and the Needlet Internal Linear Combination (NILC). We find that the recovered CMB maps obtained with algorithms that do not make any assumptions about the foreground properties, such as NILC, are only mildly affected by the angle miscalibration. However, polarization angle offsets strongly bias results obtained with the parametric fitting method. Once the miscalibration angles are corrected by EB nulling prior to the component separation, both component separation algorithms result in an unbiased estimation of the r parameter. While this work is motivated by the conceptual design study for LiteBIRD, its framework can be broadly applied to any CMB polarization experiment. In particular, the combination of simulation plus blind analysis provides a robust forecast by taking into account not only detector sensitivity but also systematic effects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis

Chemical kinetic modeling in heterogeneous catalysis is gaining ground in its ability to provide qualitatively or even quantitatively accurate prediction of real-world behavior because of new advances in the physical and chemical representations of catalytic systems, estimation of relevant kinetic parameters, and capabilities in kinetic modeling. This Perspective chronicles current trends and future areas of advancement in chemical kinetic modeling, simulation, and parameter estimation: ranging from elementary step calculations to multiscale modeling to the role of advanced statistical methods for incorporating uncertainties in predictions. Multiple new or growing methodologies are covered, examples are provided, and forward-looking topics for advancement are noted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Preface to the Special Issue on TOUGH Symposium 2015

The TOUGH Symposium 2015 was held in Berkeley, California, September 28-30, 2015. The TOUGH family of codes, developed at the Energy Geosciences Division of Lawrence Berkeley National Laboratory (LBNL), is a suite of computer programs for the simulation of multiphase and multicomponent fluid and heat flows in porous and fractured media with applications in many geosciences fields, such as geothermal reservoir engineering, nuclear waste disposal, geological carbon sequestration, oil and gas reservoirs, gas hydrate research, vadose zone hydrology and environmental remediation. Since the first release in the 1980s, many modifications and enhancements have been continuously made to TOUGH and its various descendants (iTOUGH2, TOUGH+, TOUGH-MP, TOUGHREACT, TOUGH+HYDRATE, TMVOC...), at LBNL and elsewhere. Today, these codes are used worldwide in academia, government organizations and private companies in problems involving coupled hydrological, thermal, biogeochemical and geomechanical processes. The Symposia, organized every 2-3 years, bring together developers and users for an open exchange on recent code enhancements and applications. In 2015, the Symposium was attended by one hundred participants, representing thirty-four nationalities. This Special Issue in Computers & Geosciences gathers extended versions of selected Symposium proceedings related to (i) recent enhancements to the TOUGH family of codes and (ii) coupled flow and geomechanics processes modeling. In this special issue, a paper by Jung et al. provides a new base version of TOUGH, TOUGH3. This latest version addresses the computational robustness and efficiency needed for the increasing complexity of the simulated processes and the growing size of model domains. Moreover, it consolidates the serial and parallel versions into a single code, hence, inconsistencies between different versions are less likely to occur, and code maintenance and development become more efficient. Finsterle et al. present a review of the capabilities of iTOUGH2 and illustrate the workflow of an integrated simulation-optimization framework. Liu et al. present an approach to reduce the computational cost of performing Bayesian inverse modeling and demonstrate their approach using a synthetic experiment simulated with TOUGH2. Regarding the mesh generation process, the paper by Doughty presents a generalization of the grid-generation algorithm embedded in TOUGH2 (MESHMAKER) to create one-column grids with fractal dimension, useful for representing flow through fractures or highly heterogeneous media with fractal geometry, and also for inverse methods. Sentís and Gable present a module to interface the open source code Lagrit with TOUGH2, that assists in the processes of mesh generation and model setup, and that can be particularly useful for complex geometries and large models. Bonduà et al. present a pre-processing tool (VORO2MESH) that features a full 3D Voronoi approach for structured and unstructured grids, and an enhanced post-processor (TOUGH2Viewer) for the visualization of 3D Voronoi grids. The literature review shows that coupled fluid flow and geomechanics has gained increasing attention in the last years in many geosciences fields. In this context, several codes of the TOUGH family have been successfully coupled with geomechanics software. The paper by Rutqvist presents a review of some of these TOUGH-based geomechanics models, of which the TOUGH-FLAC simulator – presented for the first time in the TOUGH Symposium 2003 – is well-known worldwide and has been used in a large variety of applications, encompassing the application domains of the TOUGH codes. Blanco-Martín et al. present an extension of TOUGH-FLAC to the finite strain framework, motivated by the existence of large strains associated with rock salt deformation in the context of heat-generating nuclear waste disposal. Following a paper published in the Special Issue of the TOUGH Symposium 2012 in this journal, Kim et al. present the current status of the TOUGH-RSBN simulator for coupled hydro-mechanical modeling of hydraulic fracturing using a discrete fracture network approach, and present some validation and demonstration cases. Rinaldi and Nespoli present TOUGH-SEED, an injection-induced seismicity modeling approach using TOUGH2 and a geomechanics stochastic model, and apply it to the Basel EGS project. Finally, Rinaldi et al. use the PEST protocol implemented in iTOUGH2, combined with TOUGH-FLAC as the forward model, to perform inverse modeling for the In Salah CO2 demonstration site in Algeria. Using pore pressures and InSAR displacements as observations, this approach allows for a multi-physics joint inversion and takes advantage of the inverse capabilities of iTOUGH2 (parameter estimation, sensitivity analysis, uncertainty estimation …), applied to coupled fluid flow and geomechanics. On behalf of the members of the TOUGH Symposium 2015 Organizing Committee, I hope that this collection of papers will provide the readers of Computers & Geosciences with a recent view of the capabilities of the TOUGH family of codes, as well as with current modeling research domains in the geosciences. Last but not least, I would like to express my gratitude to all the reviewers who kindly contributed to this Special Issue, as well as the Journal staff who have made this publication possible.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2019

Laying the Foundation for a Predictive Theory of Electroweak Nuclear Phenomena

Reliable model-independent predictions of nuclear processes such as beta-decay and neutrinonucleus scattering are important for many fundamental science and mission-related investigations; For example, accurate descriptions of as beta-decay are required for modeling the anti-neutrino spectrum of nuclear reactor, whether for trying to detect new physics such as sterile neutrinos, or remotely identifying the purpose of that reactor. For these activities, we need accurate calculations, as well as careful and thorough analyses of theoretical error and uncertainty in the underlying models and the many-body methods and codes used in solving that model. Unfortunately, modern theoretical calculations of these processes are inadequate for this task. At the heart of this inadequacy is the interaction between nucleons and other particles known as nuclear currents. Historically, descriptions of nuclear currents took into account only the simplest of particle interactions. Recently, the development of an effective field theory known as chiral EFT has been used to derive large corrections to these particle interactions. However, the complex nature of these corrections inhibited their use in ab initio methods of predicting nuclear processes. We developed a novel method to address these complexities and applied it in a series of benchmark and demonstrative calculations using state-of-the-art quantum few-nucleon solvers. Specifically, we studied the role of two-nucleon currents in electroweak processes using light nuclei (i.e., nuclei containing fewer than five nucleons) as a workbench to compute these processes and quantify their uncertainties using Bayesian extensions of the EFT.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Transfer Learning for HVAC System Fault Detection

Faults in HVAC systems degrade thermal comfort and energy efficiency in buildings and have received significant attention from the research community, with data driven methods gaining in popularity. Yet the lack of labeled data, such as normal versus faulty operational status, has slowed the application of machine learning to HVAC systems. In addition, for any particular building, there may be an insufficient number of observed faults over a reasonable amount of time for training. To overcome these challenges, we present a transfer methodology for a novel Bayesian classifier designed to distinguish between normal operations and faulty operations. The key is to train this classifier on a building with a large amount of sensor and fault data (for example, via simulation or standard test data) then transfer the classifier to a new building using a small amount of normal operations data from the new building. We demonstrate a proof-of-concept for transferring a classifier between architecturally similar buildings in different climates and show few samples are required to maintain classification precision and recall.

transfer learning, Building HVAC, Bayesian framewo↗
DOE OSTI2017

The weighted priors approach for combining expert opinions in logistic regression experiments

When modeling the reliability of a system or component, it is not uncommon for more than one expert to provide very different prior estimates of the expected reliability as a function of an explanatory variable such as age or temperature. Our goal in this paper is to incorporate all information from the experts when choosing a design about which units to test. Bayesian design of experiments has been shown to be very successful for generalized linear models, including logistic regression models. We use this approach to develop methodology for the case where there are several potentially non-overlapping priors under consideration. While multiple priors have been used for analysis in the past, they have never been used in a design context. The Weighted Priors method performs well for a broad range of true underlying model parameter choices and is more robust when compared to other reasonable design choices. Finally, we illustrate the method through multiple scenarios and a motivating example. Additional figures for this article are available in the online supplementary information.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A consistent, Bayesian, approach to the cross section probability distribution in the unresolved resonance region

The cross sections of neutron-induced reactions can be divided into three energy ranges: the resolved resonance region (RRR), the unresolved resonance region (URR), and the fast region. In general, the cross sections in the URR show significant fluctuations that cannot be predicted and cannot be experimentally resolved, thus, it is commonly assumed that the cross section at a specific energy is given by a probability distribution function (PDF) over a range of values that can span several orders of magnitude. The current methodology used to describe such behavior is to construct the PDF by stochastically generating resonance ladders and numerically measuring the PDF. The resonance ladders are sampled using known resonance statistical properties and average resonance widths and spacings extrapolated from the RRR. Although this is a standard and widely used technique, it is computationally very expensive, therefore, an alternative, analytical, approach would be preferable due to the considerable speed up of the computational time in real life applications. Moreover, the current methodology does not take into account existing experimental data, such for total and capture cross sections, that are available for many nuclei. Finally, this approach was developed to be used in reactor-scale applications and it is not suited for use in single-event applications. In this work we will rethink the entire approach to the PDF construction using a Bayesian mindset. This will allow us to provide a different definition of the PDF that allows a much faster calculation of the higher-temperature PDFs and a proper combination of theoretical and experimental PDFs following the probability theory. We will also show that our definition is well suited for single-event applications and we will make an explicit connection between our method and the standard approach. We do this by showing that the central limit theorem applies and our method leads to the same PDF obtained with the standard methodology, for a large number of events per history.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Data-Driver Interpretation of Ultradeep Azimuthal Propagation

We report the interpretation of geological features around the borehole stresses on the search of true earth model parameters. Different from the conventional logging-while-drilling (LWD) technologies, such as wireline induction and propagation resistivity tools, the azimuthal resistivity measurement acquires the ability of directional sensitivity. Within this decade, this type of tools has been greatly enhanced with over hundred feet depth-of-detection (DoD). To resolve the interpretation of geological features within 100 feet from the borehole, the multiple-layer structure must be considered. However, the traditional methods can never handle the highly nonlinear inverse problems especially facing on the complicated earth structure. Meanwhile, no justifiable uncertainty of inverse parameters can be provided. The statistical methods have been adopted to search for the global statistical distribution and uncertainties of earth model parameters. However, the most attempts are still stuck in non-uniqueness of the solutions since the structure of earth model has been predefined, where the number of layers is assumed, which introduces another ambiguity into the model interpretation. This paper develops a general trans-dimensional Bayesian methodology to solve non-linear inverse problem of earth layer resistivity and depth to the layer boundaries, from the interpretation of ultra-deep azimuthal resistivity measurements. The presented work is a data-driven approach to search out the multi-dimensional parameter spaces. Finally, the simulations tell that the algorithm can efficiently solve the earth model interpretation within a hundred feet from borehole, and examine the uncertainty of earth model parameters.

58 GEOSCIENCES↗
DOE OSTI2021

State of Stress Uncertainty Quantification and Geomechanical Risk Analysis for Subsurface Engineering

All subsurface stress measurement methods available for deep subsurface applications are indirect and involve a significant amount of uncertainty. Quantifying these uncertainties is critical for applications where the state of stress is a component of a risk analysis with significant safety, environmental, and economic considerations. A publicly available and open source tool called the State of Stress Analysis Tool (SOSAT) has been developed to aid in performing a Bayesian uncertainty quantification and geomechanical risk analysis using many types of commonly available data. A new feature of this tool is using data from the FutureGen 2.0 site. The new feature of the tool was uses information about the absence or presence of borehole breakouts to constrain the state of stress. This new feature allows the user to specify probability distributions for the relevant parameters such as the drilling mud pressure, temperature, and the formation strength properties. The tool computes the posterior joint probability distribution of the horizontal principal stresses. Using random samples from this posterior distribution the tool then computes the probability of activating a critically oriented fault at a range of pore pressures. This latter feature can be used to aid in the assessment of the risk of induced seismicity and leakage in geologic carbon sequestration and enhanced geothermal systems.

Burghardt, Jeffrey A.↗
DOE OSTI2025

Leveraging prior mean models for faster Bayesian optimization of particle accelerators

Tuning particle accelerators is a challenging and time-consuming task that can be automated and carried out efficiently using suitable optimization algorithms, such as model-based Bayesian optimization techniques. One of the major advantages of Bayesian algorithms is the ability to incorporate prior information about beam physics and historical behavior into the model used to make control decisions. In this work, we examine incorporating prior accelerator physics information into Bayesian optimization algorithms by utilizing fast executing, neural network models trained on simulated or historical datasets as prior mean functions in Gaussian process models. We show that in ideal cases, this technique substantially increases convergence speed to optimal solutions in high-dimensional tuning parameter spaces. Additionally, we demonstrate that even in non-ideal cases, where prior models of beam dynamics do not exactly match experimental conditions, the use of this technique can still enhance convergence speed. Finally, we demonstrate how these methods can be used to improve optimization in practical applications, such as transferring information gained from beam dynamics simulations to online control of the LCLS injector, and transferring knowledge gained from experimental measurements across different operating modes, such as accelerating different ion species at the ATLAS heavy ion accelerator.

43 PARTICLE ACCELERATORS↗
DOE OSTI2019

Towards a fully automated algorithm driven platform for biosystems design

Large-scale data acquisition and analysis are often required in the successful implementation of the design, build, test, and learn (DBTL) cycle in biosystems design. However, it has long been hindered by experimental cost, variability, biases, and missed insights from traditional analysis methods. Here, we report the application of an integrated robotic system coupled with machine learning algorithms to fully automate the DBTL process for biosystems design. As proof of concept, we have demonstrated its capacity by optimizing the lycopene biosynthetic pathway. This fully-automated robotic platform, BioAutomata, evaluates less than 1% of possible variants while outperforming random screening by 77%. A paired predictive model and Bayesian algorithm select experiments which are performed by Illinois Biological Foundry for Advanced Biomanufacturing (iBioFAB). BioAutomata excels with black-box optimization problems, where experiments are expensive and noisy and the success of the experiment is not dependent on extensive prior knowledge of biological mechanisms.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Automated calculation and convergence of defect transport tensors

Defect diffusion is a key process in materials science and catalysis, but as migration mechanisms are often too complex to enumerate a priori, calculation of transport tensors typically have no measure of convergence and require significant end-user intervention. These two bottlenecks prevent high-throughput implementations essential to propagate model-form uncertainty from interatomic interactions to predictive simulations. In order to address these issues, we extend a massively parallel accelerated sampling scheme, autonomously controlled by Bayesian estimators of statewide sampling completeness, to build atomistic kinetic Monte Carlo models on a state-space irreducible under exchange and space group symmetries. Focusing on isolated defects, we derive analytic expressions for drift and diffusion coefficients, providing a convergence metric by calculating the Kullback–Leibler divergence across the ensemble of diffusion processes consistent with the sampling uncertainty. The autonomy and efficacy of the method is demonstrated on surface trimers in tungsten and Hexa-interstitials in magnesium oxide, both of which exhibit complex, correlated migration mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Posterior Regularized Bayesian Neural Network

Traditional NNs often lack the ability for uncertainty quantification. Bayesian NNs(BNNs) could help measure the confidence level by using distributions in NNs modeling. Besides, knowledge is commonly available and could improve the performance of BNNs if it can be properly incorporated. In this work, we propose a novel Posterior-Regularized BNN(PR-BNN) model by incorporating soft and hard constraints as a posterior regularization term. We also propose an augmented Lagrangian method and stochastic optimization algorithm for efficient updating via Monte Carlo sampling. The simulations and case studies for solar PV plants have shown the performance improvement of the proposed model over traditional BNNs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Posterior Regularized Bayesian Neural Network

Traditional NNs often lack the ability for uncertainty quantification. Bayesian NNs(BNNs) could help measure the confidence level by using distributions in NNs modeling. Besides, knowledge is commonly available and could improve the performance of BNNs if it can be properly incorporated. In this work, we propose a novel Posterior-Regularized BNN(PR-BNN) model by incorporating soft and hard constraints as a posterior regularization term. We also propose an augmented Lagrangian method and stochastic optimization algorithm for efficient updating via Monte Carlo sampling. The simulations and case studies in solar energy prediction have shown the performance improvement of the proposed model over traditional BNNs.

14 SOLAR ENERGY↗
DOE OSTI2026

A bi-level advanced control framework for large-scale control of buildings with system-level impact

Increased electricity consumption combined with new forms of generation is testing the reliability of our grid infrastructure. This work describes a method to improve the reliability of the grid through large-scale advanced building control. This paper develops a bi-level distributed control framework to shift the load of 153 buildings to achieve a system-level objective of tracking a power reference signal. This bi-level control is based on the previously-developed ANPV-MPC, a predictive controller that uses a Bayesian neural network to generate an accurate control model and adapt to changing conditions over time. By shifting the building electricity demand to better match the available power, the grid system supplying the buildings is more reliable as evidenced by the analysis of node voltages across an IEEE 13-bus distribution system. The proposed bi-level control framework tracks the system-level power reference with enough accuracy to regulate node voltages across the IEEE 13-bus distribution system within ANSI limits of ±5%. Additionally, the adaptive nature of ANPV-MPC allows each building across the system to adapt to changing conditions, further amplifying the system-level reliability.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Uncertainty quantification for Multiphase-CFD simulations of bubbly flows: a machine learning-based Bayesian approach supported by high-resolution experiments

In this paper, we developed a machine learning-based Bayesian approach to inversely quantify and reduce the uncertainties of multiphase computational fluid dynamics (MCFD) simulations for bubbly flows. The proposed approach is supported by high-resolution two-phase flow measurements, including those by double-sensor conductivity probes, high-speed imaging, and particle image velocimetry. Local distributions of key physical quantities of interest (QoIs), including the void fraction and phasic velocities, are obtained to support the Bayesian inference. In the process, the epistemic uncertainties of the closure relations are inversely quantified while the aleatory uncertainties from stochastic fluctuations of the system are evaluated based on experimental uncertainty analysis. The combined uncertainties are then propagated through the MCFD solver to obtain uncertainties of the QoIs, based on which probability-boxes are constructed for validation. The proposed approach relies on three machine learning methods: feedforward neural networks and principal component analysis for surrogate modeling, and Gaussian processes for model form uncertainty modeling. The whole process is implemented within the framework of an open-source deep learning library PyTorch with graphics processing unit (GPU) acceleration, thus ensuring the efficiency of the computation. The results demonstrate that with the support of high-resolution data, the uncertainties of MCFD simulations can be significantly reduced. The proposed approach has the potential for other applications that involve numerical models with empirical parameters.

42 ENGINEERING↗
DOE OSTI2019

Astrophysical S -factors, Thermonuclear Rates, and Electron Screening Potential for the 3 He(d,p) 4 He Big Bang Reaction via a Hierarchical Bayesian Model

Here, we developed a hierarchical Bayesian framework to estimate S-factors and thermonuclear rates for the 3 He(d,p) 4 He reaction, which impacts the primordial abundances of 3 He and 7 Li. The available data are evaluated and all direct measurements are taken into account in our analysis for which we can estimate separate uncertainties for systematic and statistical effects. For the nuclear reaction model, we adopt a single-level, two-channel approximation of R-matrix theory, suitably modified to take the effects of electron screening at lower energies into account. In addition to the usual resonance parameters (resonance location and reduced widths for the incoming and outgoing reaction channel), we include the channel radii and boundary condition parameters in the fitting process. Our new analysis of the 3 He(d,p) 4 He S-factor data results in improved estimates for the thermonuclear rates. This work represents the first nuclear rate evaluation using R-matrix theory embedded into a hierarchical Bayesian framework, properly accounting for all known sources of uncertainty. Therefore, it provides a test bed for future studies of more complex reactions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗