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At least 181 records · Page 10

Particle Filter Based Inference Testing

The primary intent of PAR-FIT (Particle Filter based Inference Testing) is to provide hard inductive evidence that a machine learning model is capable and proven for an individual test input. By examining training data used to form the underlying model functional correlation, an estimate of the reliability that a model will make the correct prediction can be made. The Sequential Probability Ratio Test is used to derive a qualitative evaluation for reliability based on hypothesis testing. The PAR-FIT framework achieves this by implementing a particle filter and the sequential probability ratio test algorithms on the machine learning model training data to determine relevancy of new individual test samples to the training dataset. The kernel function evaluates the local proximity and density of training data used to derive a prediction outcome. Particles are used to probabilistically determine which training data to evaluate for proximity. For test samples that are within a close proximity to and surrounded by multiple training data points, the evaluated reliability of the prediction is high. For test samples that are anomalies not represented by the training dataset, in low density data clusters, or are far from existing data points, the evaluated reliability is low as insufficient training evidence exists to suggest the model is capable of making the correct prediction. Sequential Probability Ratio Test is further used to determine when a hypothesis on whether a signal can be rejected or accepted for use. The ratio test collects sequence information from the particle filter to test whether the signal is anomalous or normal via hypothesis testing of the underlying distributions.

Chen, Edward [Idaho National Laboratory (INL), Ida↗

Nuclear Material Control and Accountability System Effectiveness Tool (MSET)

A nuclear material control and accountability (MC&A) system effectiveness tool (MSET) has been developed in the United States for use in evaluating material protection, control, and accountability (MPC&A) systems in nuclear facilities. The project was commissioned by the National Nuclear Security Administration's Office of International Material Protection and Cooperation. MSET was developed by personnel with experience spanning more than six decades in both the U.S. and international nuclear programs and with experience in probabilistic risk assessment (PRA) in the nuclear power industry. MSET offers significant potential benefits for improving nuclear safeguards and security in any nation with a nuclear program. MSET provides a design basis for developing an MC&A system at a nuclear facility that functions to protect against insider theft or diversion of nuclear materials. MSET analyzes the system and identifies several risk importance factors that show where sustainability is essential for optimal performance and where performance degradation has the greatest impact on total system risk. MSET contains five major components: (1) A functional model that shows how to design, build, implement, and operate a robust nuclear MC&A system (2) A fault tree of the operating MC&A system that adapts PRA methodology to analyze system effectiveness and give a relative risk of failure assessment of the system (3) A questionnaire used to document the facility's current MPC&A system (provides data to evaluate the quality of the system and the level of performance of each basic task performed throughout the material balance area [MBA]) (4) A formal process of applying expert judgment to convert the facility questionnaire data into numeric values representing the performance level of each basic event for use in the fault tree risk assessment calculations (5) PRA software that performs the fault tree risk assessment calculations and produces risk importance factor reports on the facility's MC&A (software widely used in the aerospace, chemical, and nuclear power industries) MSET was peer reviewed in 2007 and validated in 2008 by benchmark testing at the Idaho National Laboratory in the United States. The MSET documents were translated into Russian and provided to Rosatom in July of 2008, and MSET is currently being evaluated for potential application in Russian Nuclear Facilities.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Ignition probability of polymer-bonded explosives accounting for multiple sources of material stochasticity

Accounting for the combined effect of multiple sources of stochasticity in material attributes, we develop an approach that computationally predicts the probability of ignition of polymer-bonded explosives (PBXs) under impact loading. The probabilistic nature of the specific ignition processes is assumed to arise from two sources of stochasticity. The first source involves random variations in material microstructural morphology; the second source involves random fluctuations in grain-binder interfacial bonding strength. The effect of the first source of stochasticity is analyzed with multiple sets of statistically similar microstructures and constant interfacial bonding strength. Subsequently, each of the microstructures in the multiple sets is assigned multiple instantiations of randomly varying grain-binder interfacial strengths to analyze the effect of the second source of stochasticity. Critical hotspot size-temperature states reaching the threshold for ignition are calculated through finite element simulations that explicitly account for microstructure and bulk and interfacial dissipation to quantify the time to criticality (t{sub c}) of individual samples, allowing the probability distribution of the time to criticality that results from each source of stochastic variation for a material to be analyzed. Two probability superposition models are considered to combine the effects of the multiple sources of stochasticity. The first is a parallel and series combination model, and the second is a nested probability function model. Results show that the nested Weibull distribution provides an accurate description of the combined ignition probability. The approach developed here represents a general framework for analyzing the stochasticity in the material behavior that arises out of multiple types of uncertainty associated with the structure, design, synthesis and processing of materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

GAMMA-RAY BURST HOST GALAXY SURVEYS AT REDSHIFT z {approx}> 4: PROBES OF STAR FORMATION RATE AND COSMIC REIONIZATION

Measuring the star formation rate (SFR) at high redshift is crucial for understanding cosmic reionization and galaxy formation. Two common complementary approaches are Lyman break galaxy (LBG) surveys for large samples and gamma-ray burst (GRB) observations for sensitivity to SFR in small galaxies. The z {approx}> 4 GRB-inferred SFR is higher than the LBG rate, but this difference is difficult to understand, as both methods rely on several modeling assumptions. Using a physically motivated galaxy luminosity function model, with star formation in dark matter halos with virial temperature T{sub vir} {approx}> 2 Multiplication-Sign 10{sup 4} K (M{sub DM} {approx}> 2 Multiplication-Sign 10{sup 8} M{sub Sun }), we show that GRB- and LBG-derived SFRs are consistent if GRBs extend to faint galaxies (M{sub AB} {approx}< -11). To test star formation below the detection limit L{sub lim} {approx} 0.05L*{sub z=3} of LBG surveys, we propose to measure the fraction f{sub det}(L > L{sub lim}, z) of GRB hosts with L > L{sub lim}. This fraction quantifies the missing star formation fraction in LBG surveys, constraining the mass-suppression scale for galaxy formation, with weak dependence on modeling assumptions. Because f{sub det}(L > L{sub lim}, z) corresponds to the ratio of SFRs derived from LBG and GRB surveys, if these estimators are unbiased, measuring f{sub det}(L > L{sub lim}, z) also constrains the redshift evolution of the GRB production rate per unit mass of star formation. Our analysis predicts significant success for GRB host detections at z {approx} 5 with f{sub det}(L > L{sub lim}, z) {approx} 0.4, but rarer detections at z > 6. By analyzing the upper limits on host galaxy luminosities of six z > 5 GRBs from literature data, we infer that galaxies with M{sub AB} > -15 were present at z > 5 at 95% confidence, demonstrating the key role played by very faint galaxies during reionization.

79 ASTRONOMY AND ASTROPHYSICS↗

MO-FG-CAMPUS-TeP3-03: Calculation of Proton Pencil Beam Properties with Full Beamline Model in TOPAS

Purpose: Introducing Monte Carlo based dose calculation algorithms into proton therapy planning systems (TPS) leads to improved accuracy. However accurate modelling of the proton pencil beam impinging the patient is necessary. Current approaches rely on measurement-driven reconstruction of phase-space and spectrum properties, typically constrained to analytical model functions. In this study a detailed Monte Carlo model of the complete cyclotron-based delivery system was created with the aim of providing more representative beam properties at treatment position. Methods: A model of the Varian Probeam proton system from the cyclotron exit to isocenter was constructed in the TOPAS Monte Carlo framework. The beam evolution through apertures and magnetic elements was validated using Transport/Turtle calculations and additionally against measurements from the Probeam™ system at Scripps Proton Therapy Center (SPTC) in San Diego, CA. A voxelized water phantom at isocenter allowed for comparison of the dose-depth curve from the Probeam model with that of a corresponding Gaussian beam over the entire energy range (70–240 MeV). Measurements of relative beam fluence cross-profiles and depth-dose curves at and around isocenter were also compared to the MC results. Results: The simulated TOPAS beam envelope was found to agree with both the Transport/Turtle and measurements to within 5% for most of the beamline. The MC predicted energy spectrum at isocenter was found to deviate increasingly from Gaussian at energies below 160 MeV. The corresponding effects on the depth dose curve agreed well with measurements. Conclusion: Given the flexibility of TOPAS and available details of the delivery system, an accurate characterization of a proton pencil beam at isocenter is possible. Incorporation of the MC derived properties of the proton pencil beam can eliminate analytical approximations and ultimately increase treatment plan accuracy and quality. Both authors are employees of Varian Medical Systems.

60 APPLIED LIFE SCIENCES↗

Modeling and simulation functional needs for molten salt reactor licensing

The modeling and simulation functional needs to license and design molten salt reactor concepts were assessed and an evaluation methodology was developed using a licensing-focused approach considering the modeling and simulation components that contribute to a molten salt reactor safety analysis report. These functional needs were prioritized by identifying the relationships between functional needs and using a quantitative weighting method to identify the most critical components to build a licensing case. This novel weighting method provided a list of functional needs prioritized relative to key advanced reactor licensing outcomes. In addition, functional need inputs were ranked to reveal those that feed the most modeling and simulation components. The findings from this prioritization effort were used to inform the modeling and simulation goals of the US Department of Energy Office of Nuclear Energy (DOE-NE) Molten Salt Reactor campaign.Modeling and simulation needs were grouped into three main categories: (1) source term definition, material accountancy, and radiological consequences, (2) safety analysis, and (3) steady-state neutronics and thermal hydraulics. Here, five near-term goals were identified among these focus areas that add value: (1) deploying a systems and safeguards analysis computational tool, (2) defining source terms for molten salt reactor analysis and interfacing with the US Nuclear Regulatory Commission on accident progression analysis, (3) developing point designs for liquid-fueled thermal-spectrum and fast-spectrum molten salt reactors, (4) building safety analysis specifications and reference solutions for Molten Salt Reactor Experiment transients, and (5) interfacing with the thermophysical and thermodynamic salt chemistry databases.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials

Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are attractive methods for obtaining quantum simulation data at longer time and length scales than possible with standard approaches. However, application of these models can require lengthy effort due to the lack of a systematic approach for their development. In this work, we discuss the use of the Chebyshev Interaction Model for Efficient Simulation (ChIMES) to create rapidly parameterized DFTB models, which exhibit strong transferability due to the inclusion of many-body interactions that might otherwise be inaccurate. We apply our modeling approach to silicon polymorphs and review previous work on titanium hydride. We also review the creation of a general purpose DFTB/ChIMES model for organic molecules and compounds that approaches hybrid functional and coupled cluster accuracy with two orders of magnitude fewer parameters than similar neural network approaches. In all cases, DFTB/ChIMES yields similar accuracy to the underlying quantum method with orders of magnitude improvement in computational cost. In conclusion, our developments provide a way to create computationally efficient and highly accurate simulations over varying extreme thermodynamic conditions, where physical and chemical properties can be difficult to interrogate directly, and there is historically a significant reliance on theoretical approaches for interpretation and validation of experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Transformations based on continuous piecewise-affine velocity fields

Here, we propose novel finite-dimensional spaces of well-behaved Rn → Rn transformations. The latter are obtained by (fast and highly-accurate) integration of continuous piecewise-affine velocity fields. The proposed method is simple yet highly expressive, effortlessly handles optional constraints (e.g., volume preservation and/or boundary conditions), and supports convenient modeling choices such as smoothing priors and coarse-to-fine analysis. Importantly, the proposed approach, partly due to its rapid likelihood evaluations and partly due to its other properties, facilitates tractable inference over rich transformation spaces, including using Markov-Chain Monte-Carlo methods. Its applications include, but are not limited to: monotonic regression (more generally, optimization over monotonic functions); modeling cumulative distribution functions or histograms; time-warping; image warping; image registration; real-time diffeomorphic image editing; data augmentation for image classifiers. Our GPU-based code is publicly available.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Elastic Bayesian Model Calibration

Functional data are ubiquitous in scientific modeling. For instance, quantities of interest are modeled as functions of time, space, energy, density, etc. Uncertainty quantification methods for computer models with functional response have resulted in tools for emulation, sensitivity analysis, and calibration that are widely used. However, many of these tools do not perform well when the computer model’s parameters control both the amplitude variation of the functional output and its alignment (or phase variation). This paper introduces a framework for Bayesian model calibration when the model responses are misaligned functional data. The approach generates two types of data out of the misaligned functional responses: (1) aligned functions so that the amplitude variation is isolated and (2) warping functions that isolate the phase variation. These two types of data are created for the computer simulation data (both of which may be emulated) and the experimental data. The calibration approach uses both types so that it seeks to match both the amplitude and phase of the experimental data. The framework is careful to respect constraints that arise, especially when modeling phase variation, and is framed in a way that it can be done with readily available calibration software. In conclusion, we demonstrate the techniques on two simulated data examples and on two dynamic material science problems: a strength model calibration using flyer plate experiments and an equation of state model calibration using experiments performed on the Sandia National Laboratories’ Z-machine.

97 MATHEMATICS AND COMPUTING↗

Simultaneous enhancement of multiple functional properties using evolution-informed protein design

Abstract A major challenge in protein design is to augment existing functional proteins with multiple property enhancements. Altering several properties likely necessitates numerous primary sequence changes, and novel methods are needed to accurately predict combinations of mutations that maintain or enhance function. Models of sequence co-variation (e.g., EVcouplings), which leverage extensive information about various protein properties and activities from homologous protein sequences, have proven effective for many applications including structure determination and mutation effect prediction. We apply EVcouplings to computationally design variants of the model protein TEM-1 β -lactamase. Nearly all the 14 experimentally characterized designs were functional, including one with 84 mutations from the nearest natural homolog. The designs also had large increases in thermostability, increased activity on multiple substrates, and nearly identical structure to the wild type enzyme. This study highlights the efficacy of evolutionary models in guiding large sequence alterations to generate functional diversity for protein design applications.

59 BASIC BIOLOGICAL SCIENCES↗

Accurate parameterization of the kinetic energy functional for calculations using exact-exchange

In this report, electronic structure calculations based on Kohn-Sham density functional theory (KSDFT) that incorporate exact exchange or hybrid functionals are associated with large computational expense, a consequence of the inherent cubic scaling bottleneck and large associated prefactor, which limits the length and time scales that can be accessed. Though orbital-free density functional theory (OFDFT) calculations scale linearly with system size and are associated with significantly smaller prefactor, they are limited by the absence of accurate density-dependent kinetic energy functionals. Therefore, the development of accurate density-dependent kinetic energy functionals is important for OFDFT calculations of large realistic systems. To this end, we propose a method to train kinetic energy functional models at the exact-exchange level of theory by using a dictionary of physically relevant terms that have been proposed in the literature in conjunction with linear or nonlinear regression methods to obtain the fitting coefficients. For our dictionary, we use gradient expansion of the kinetic energy, nonlocal models proposed in the literature and their nonlinear combinations, such as a model that incorporates spatial correlations between higher order derivatives of electron density at two points. The predictive capabilities of these models are assessed by using a variety of model one-dimensional systems that exhibit diverse bonding characteristics, such as a chain of eight hydrogens, LiF, LiH, C 4 H 2 , C 4 N 2 and C 3 O 2 . We show that by using data from model one-dimensional KSDFT calculations performed using the exact-exchange functional for only a few neutral structures, it is possible to generate models with high accuracy for charged systems as well as electron and kinetic energy densities during self-consistent field iterations. In addition, we show that it possible to learn both the orbital dependent terms, i.e., the kinetic energy and the exact-exchange energy, and models that incorporate additional nonlinearities in spatial correlations, such as a quadratic model, are needed to capture subtle features of the kinetic energy density that are present in exact-exchange-based KSDFT calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A particle-conserved weighted-average oscillator model for trapped particles in long-time nonlinear Landau damping

A normalized weighting function model for the average period of particles trapped in the potential wells of waves undergoing nonlinear Landau damping is considered herein. The model preserves the conservation properties of the trapped particles and relates them to the evolution of the wave envelope. It is valid when there are more shallowly trapped particles than deeply trapped particles, such as in long-time nonlinear Landau damping, as well as stabilities due to trapped particles at long times. The model is also useful for estimating the validity of the often invoked assumption that most trapped particles in nonlinear waves are deeply trapped.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Mechanisms and models of the turbulent boundary layers at transcritical conditions

Computational models for high-pressure transcritical turbulence in wall-modeled large-eddy simulation typically rely on wall-function models to overcome the need for resolving the boundary layer structures. However, the mechanisms and models of turbulent boundary layer at transcritical conditions remain poorly understood since the near-wall flow and heat transfer are significantly affected by the enhanced fluctuations and steep gradients in thermodynamic properties. Here, to address this issue, we study the mechanisms of transcritical turbulent boundary layers and wall-attached models at transcritical conditions. It is shown that the real-fluid variable-property effects are associated with the coupling between the near-wall cycle and the wall-normal coherent motions in the outer layer, resulting in the amplification of turbulent energy in the outer layer and noticeable energy transfer between the log-layer and the outer layer; hence, turbulence in the log-layer is modulated by the outer layer. Based on this underlying physical principle, we propose the characteristic velocity and length scales for the attached eddy at transcritical conditions, and extend the attached eddy model to transcritical turbulent boundary layers by introducing a mixed scaling that incorporates both inner and outer scalings. We show that the new characteristic scales and extended attached-eddy model perform well in characterizing the structures in transcritical turbulent boundary layers.

Li, Fangbo↗

Palm: Easing the Burden of Analytical Performance Modeling

Analytical (predictive) application performance models are critical for diagnosing performance-limiting resources, optimizing systems, and designing machines. Creating models, however, is difficult because they must be both accurate and concise. To ease the burden of performance modeling, we developed Palm, a modeling tool that combines top-down (human-provided) semantic insight with bottom-up static and dynamic analysis. To express insight, Palm defines a source code modeling annotation language. By coordinating models and source code, Palm's models are `first-class' and reproducible. Unlike prior work, Palm formally links models, functions, and measurements. As a result, Palm (a) uses functions to either abstract or express complexity (b) generates hierarchical models (representing an application's static and dynamic structure); and (c) automatically incorporates measurements to focus attention, represent constant behavior, and validate models. We discuss generating models for three different applications.

annotation languages↗

PV Performance Modeling and Stakeholder Engagement (Q3 FY2020 Project Report)

The objectives of this project are as follows: 1. Reduce uncertainty in PV performance models by developing and validating new and improved models and submodes. 2. Create and manage an open source repository of modeling functions and data. 3. Build and grow the PV Performance Modeling Collaborative; and, 4. Represent the US in the IEA PVPS Task 13 Working group.

14 SOLAR ENERGY↗

PV Performance Modeling and Stakeholder Engagement (Q1 FY2021 Project Report))

The objectives of this project are as follows: 1) Reduce uncertainty in PV performance models by developing and validating new and improved models and submodes. 2) Create and manage an open source repository of modeling functions and data. 3) Build and grow the PV Performance Modeling Collaborative 4) Represent the US in the IEA PVPS Task 13 Working group.

14 SOLAR ENERGY↗

Parallel Execution of Functional Mock-up Units in Buildings Modeling

A Functional Mock-up Interface (FMI) defines a standardized interface to be used in computer simulations to develop complex cyber-physical systems. FMI implementation by a software modeling tool enables the creation of a simulation model that can be interconnected, or the creation of a software library called a Functional Mock-up Unit (FMU). This report describes an FMU wrapper implementation that imports FMUs into a C++ environment and uses an Euler solver that executes FMUs in parallel using Open Multi-Processing (OpenMP). The purpose of this report is to elucidate the runtime performance of the solver when a multi-component system is imported as a single FMU (for the whole system) or as multiple FMUs (for different groups of components as sub-systems). This performance comparison is conducted using two test cases: (1) a simple, multi-tank problem; and (2) a more realistic use case based on the Modelica Buildings Library. In both test cases, the performance gains are promising when each FMU consists of a large number of states and state events that are wrapped in a single FMU. Load balancing is demonstrated to be a critical factor in speeding up parallel execution of multiple FMUs.

97 MATHEMATICS AND COMPUTING↗