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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Neural networks for parameter estimation in intractable models

The goal is to use deep learning models to estimate parameters in statistical models when standard likelihood estimation methods are computationally infeasible. For instance, inference for max-stable processes is exceptionally challenging even with small datasets, but simulation is straightforward. Data from model simulations are used to train deep neural networks and learn statistical parameters from max-stable models. The proposed neural network-based method provides a competitive alternative to current approaches, as demonstrated by considerable accuracy and computational time improvements. Finally, it serves as a proof of concept for deep learning in statistical parameter estimation and can be extended to other estimation problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Generating wind power scenarios for probabilistic ramp event prediction using multivariate statistical post-processing

Wind power forecasting is gaining international significance as more regions promote policies to increase the use of renewable energy. Wind ramps, large variations in wind power production during a period of minutes to hours, challenge utilities and electrical balancing authorities. A sudden decrease in wind-energy production must be balanced by other power generators to meet energy demands, while a sharp increase in unexpected production results in excess power that may not be used in the power grid, leading to a loss of potential profits. In this study, we compare different methods to generate probabilistic ramp forecasts from the High Resolution Rapid Refresh (HRRR) numerical weather prediction model with up to 12h of lead time at two tall-tower locations in the United States. We validate model performance using 21 months of 80m wind speed observations from towers in Boulder, Colorado, and near the Columbia River gorge in eastern Oregon. We employ four statistical post-processing methods, three of which are not currently used in the literature for wind forecasting. These procedures correct biases in the model and generate short-term wind speed scenarios which are then converted to power scenarios. This probabilistic enhancement of HRRR point forecasts provides valuable uncertainty information of ramp events and improves the skill of predicting ramp events over the raw forecasts. We compute Brier skill scores for each method with regard to predicting up- and down-ramps to determine which method provides the best prediction. We find that the Standard Schaake shuffle method yields the highest skill at predicting ramp events for these datasets, especially for up-ramp events at the Oregon site. Increased skill for ramp prediction is limited at the Boulder, CO, site using any of the multivariate methods because of the poor initial forecasts in this area of complex terrain. These statistical methods can be implemented by wind farm operators to generate a range of possible wind speed and power scenarios to aid and optimize decisions before ramp events occur.

17 WIND ENERGY↗
DOE OSTI2023

Statistical Approaches for Pebble Bed Reactor Operations and Safeguards

The design of pebble bed reactors (PBRs) and their method of operation align more closely with statistical approaches used in manufacturing and process control than traditional safeguards statistical approaches. The reason is PBRs will employ a nondestructive assay (NDA) measurement (burnup measurement system [BUMS]) that is part of the fuel handling system supporting discharge decisions in addition to the reactor code which monitor performance. The integration of these two approaches provides the opportunity to monitor reactor performance statistically for both operations and safeguards in ways not achievable using other reactor designs. For light water reactors (LWRs), knowledge about reactor code performance in predicting irradiated special nuclear material (SNM) content historically was only achieved from special measurement campaigns or from fuel reprocessing. Conversely, through statistical comparison of the BUMS with the reactor code-predicted values, PBRs can achieve this in real time. The resulting SNM distribution is an indicator of reactor performance because factors such as transit time and path of the pebble fuel through the reactor determine the plutonium production and uranium depletion. By analyzing the predicted and measured values, opportunities exist to adjust operating parameters, fuel design, and other characteristics to optimize performance and fuel utilization. From a safeguards perspective, this approach also provides the information necessary to validate declared values and evaluate whether the reactor is being operated as expected. This paper outlines statistical approaches for PBRs that can be used to support both operations and safeguards.

Ball, Cory↗
DOE OSTI2025

Investigating event-shape methods in the search for the chiral magnetic effect in relativistic heavy ion collisions

The chiral magnetic effect (CME) is a phenomenon in which electric charge is separated by a strong magnetic field from local domains of chirality imbalance and parity violation in quantum chromodynamics. The CME-sensitive observable, the charge-dependent three-point azimuthal correlator Δ⁢𝛾 , is contaminated by a major physics background proportional to the particle's elliptic flow anisotropy 𝑣 2 . Event-shape engineering (ESE) binning events in dynamical fluctuations of 𝑣 2 and event-shape selection (ESS) binning events in statistical fluctuations of 𝑣 2 are two methods to search for the CME by projecting Δ⁢𝛾 to the measured anisotropy 𝑣 2 = 0 intercept. Here, we conduct a systematic study of these two methods using physics models as well as toy model simulations. It is observed that the ESE method fulfills the general premise of measuring the CME but is statistically hungry. It is found that the intercept from the ESS method depends on the details of the event content, such as the mixtures of background-contributing sources, because of statistical fluctuations of intertwining variables used in the method, and is thus not practically useful to measure the CME.

Relativistic heavy-ion collisions↗
DOE OSTI2024

Causal relationship between mitochondrial-associated proteins and cerebral aneurysms: a Mendelian randomization study

Background Cerebral aneurysm is a high-risk cerebrovascular disease with a poor prognosis, potentially linked to multiple factors. This study aims to explore the association between mitochondrial-associated proteins and the risk of cerebral aneurysms using Mendelian randomization (MR) methods. Methods We used GWAS summary statistics from the IEU Open GWAS project for mitochondrial-associated proteins and from the Finnish database for cerebral aneurysms (uIA, aSAH). The association between mitochondrial-associated exposures and cerebral aneurysms was evaluated using MR-Egger, weighted mode, IVW, simple mode and weighted median methods. Reverse MR assessed reverse causal relationship, while sensitivity analyses examined heterogeneity and pleiotropy in the instrumental variables. Significant causal relationship with cerebral aneurysms were confirmed using FDR correction. Results Through MR analysis, we identified six mitochondrial proteins associated with an increased risk of aSAH: AIF1 (OR: 1.394, 95% CI: 1.109–1.752, p = 0.0044), CCDC90B (OR: 1.318, 95% CI: 1.132–1.535, p = 0.0004), TIM14 (OR: 1.272, 95% CI: 1.041–1.553, p = 0.0186), NAGS (OR: 1.219, 95% CI: 1.008–1.475, p = 0.041), tRNA PusA (OR: 1.311, 95% CI: 1.096–1.569, p = 0.003), and MRM3 (OR: 1.097, 95% CI: 1.016–1.185, p = 0.0175). Among these, CCDC90B, tRNA PusA, and AIF1 demonstrated a significant causal relationship with an increased risk of aSAH (FDR q < 0.1). Three mitochondrial proteins were associated with an increased risk of uIA: CCDC90B (OR: 1.309, 95% CI: 1.05–1.632, p = 0.0165), tRNA PusA (OR: 1.306, 95% CI: 1.007–1.694, p = 0.0438), and MRM3 (OR: 1.13, 95% CI: 1.012–1.263, p = 0.0303). In the reverse MR study, only one mitochondrial protein, TIM14 (OR: 1.087, 95% CI: 1.004–1.177, p = 0.04), showed a causal relationship with aSAH. Sensitivity analysis did not reveal heterogeneity or pleiotropy. The results suggest that CCDC90B, tRNA PusA, and MRM3 may be common risk factors for cerebral aneurysms (ruptured and unruptured), while AIF1 and NAGS are specifically associated with an increased risk of aSAH, unrelated to uIA. TIM14 may interact with aSAH. Conclusion Our findings confirm a causal relationship between mitochondrial-associated proteins and cerebral aneurysms, offering new insights for future research into the pathogenesis and treatment of this condition.

Wang, Shuai↗
DOE OSTI2012

PHYSICS OF NON-GAUSSIAN FIELDS AND THE COSMOLOGICAL GENUS STATISTIC

We report a technique to calculate the impact of distinct physical processes inducing non-Gaussianity on the cosmological density field. A natural decomposition of the cosmic genus statistic into an orthogonal polynomial sequence allows complete expression of the scale-dependent evolution of the topology of large-scale structure, in which effects including galaxy bias, nonlinear gravitational evolution, and primordial non-Gaussianity may be delineated. The relationship of this decomposition to previous methods for analyzing the genus statistic is briefly considered and the following applications are made: (1) the expression of certain systematics affecting topological measurements, (2) the quantification of broad deformations from Gaussianity that appear in the genus statistic as measured in the Horizon Run simulation, and (3) the study of the evolution of the genus curve for simulations with primordial non-Gaussianity. These advances improve the treatment of flux-limited galaxy catalogs for use with this measurement and further the use of the genus statistic as a tool for exploring non-Gaussianity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) peak intensity normalization for complex mixture analyses

Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) is a preferred technique for analyzing complex organic mixtures. Currently, there is no consensus normalization approach, nor an objective method for selecting one, for quantitative analyses of FT-ICR-MS data. We investigate a method to evaluate and score the amount of bias various normalization approaches introduce into the data. We evaluate the ability of the Statistical Procedure for the Analysis of Normalization Strategies (SPANS) to guide selection of appropriate normalization approaches for two different FT-ICR-MS datasets. Further, we test the robustness of SPANS results to changes in SPANS parameter values and assess the impact of using various normalization approaches on downstream statistical analyses. The normalization approach identified by SPANS differed for the two datasets. Normalization methods impacted the statistical significance of peaks differently, underscoring the importance of carefully evaluating potential methods. More consistent SPANS scores resulted when at least 120 significant peaks are used, where larger sets of peaks were obtained by increasing the p-value threshold. Interestingly, we show that Total Sum Scaling and highest peak normalization, used in previous studies, underperformed relative to SPANS-recommended normalization approaches. While there is no single, best normalization method for all datasets, SPANS provides a mechanism to identify an appropriate normalization method for analyzing FT-ICR-MS data quantitatively. As a result, the number of peaks used in the background distributions of SPANS contributes more significantly to the reproducibility of results than the p-value thresholds used to obtain those peaks.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Evaluation of obstacle modelling approaches for resource assessment and small wind turbine siting: case study in the northern Netherlands

Abstract. Growth in adoption of distributed wind turbines for energy generation is significantly impacted by challenges associated with siting and accurate estimation of the wind resource. Small turbines, at hub heights of 40 m or less, are greatly impacted by terrestrial obstacles such as built structures and vegetation that can cause complex wake effects. While some progress in high-fidelity complex fluid dynamics (CFD) models has increased the potential accuracy for modelling the impacts of obstacles on turbulent wind flow, these models are too computationally expensive for practical siting and resource assessment applications. To understand the efficacy of available models in situ, this study evaluates classic and commonly used methods alongside new state-of-the-art lower-order models derived from CFD simulations and machine learning approaches. This evaluation is conducted using a subset of an extensive original dataset of measurements from more than 300 operational wind turbines in the northern Netherlands. The results show that data-driven methods (e.g. machine learning and statistical modelling) are most effective at predicting production at real sites with an average error in annual energy production of 2.5 %. When sufficient data may not be available de novo to support these data-driven approaches, models derived from high-fidelity simulations show promise and reliably outperform classic methods. On average these models have 6.3 %–11.5 % error compared with 26 % for classic methods and 27 % baseline error for reanalysis data without obstacle correction. While more performant on average, these methods are also sensitive to the quality of obstacle descriptions and reanalysis inputs.

17 WIND ENERGY↗
DOE OSTI2015

Advancing Inverse Sensitivity/Uncertainty Methods for Nuclear Fuel Cycle Applications

The inverse sensitivity/uncertainty quantification (IS/UQ) method has recently been implemented in the Inverse Sensitivity/UnceRtainty Estimiator (INSURE) module of the AMPX system [1]. The IS/UQ method aims to quantify and prioritize the cross section measurements along with uncertainties needed to yield a given nuclear application(s) target response uncertainty, and doing this at a minimum cost. Since in some cases the extant uncertainties of the differential cross section data are already near the limits of the present-day state-of-the-art measurements, requiring significantly smaller uncertainties may be unrealistic. Therefore we have incorporated integral benchmark experiments (IBEs) data into the IS/UQ method using the generalized linear least-squares method, and have implemented it in the INSURE module. We show how the IS/UQ method could be applied to systematic and statistical uncertainties in a self-consistent way. We show how the IS/UQ method could be used to optimize uncertainties of IBEs and differential cross section data simultaneously.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Mitigating the noise of DESI mocks using analytic control variates

In order to address fundamental questions related to the expansion history of the Universe and its primordial nature with the next generation of galaxy experiments, we need to model reliably large-scale structure observables such as the correlation function and the power spectrum. Cosmological N-body simulations provide a reference through which we can test our models, but their output suffers from sample variance on large scales. Fortunately, this is the regime where accurate analytic approximations exist. To reduce the variance, which is key to making optimal use of these simulations, we can leverage the accuracy and precision of such analytic descriptions using Control Variates (CV). The power of control variates stems from utilizing inexpensive but highly correlated surrogates of the statistics one wishes to measure. The stronger the correlation between the surrogate and the statistic of interest, the larger the variance reduction delivered by the method. We apply two control variate formulations to mock catalogs generated in anticipation of upcoming data from the Dark Energy Spectroscopic Instrument (DESI) to test the robustness of its analysis pipeline. Our CV-reduced measurements offer a factor of 5-10 improvement in the measurement error compared with the raw measurements. We explore the relevant properties of the galaxy samples that dictate this reduction and comment on the improvements we find on some of the derived quantities relevant to Baryon Acoustic Oscillation (BAO) analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Understanding the formation and evolution of interstellar ices: a Bayesian approach

Understanding the physical conditions of dark molecular clouds and star-forming regions is an inverse problem subject to complicated chemistry that varies nonlinearly with both time and the physical environment. In this paper, we apply a Bayesian approach based on a Markov chain Monte Carlo (MCMC) method for solving the nonlinear inverse problems encountered in astrochemical modeling. We use observations for ice and gas species in dark molecular clouds and a time-dependent, gas-grain chemical model to infer the values of the physical and chemical parameters that characterize quiescent regions of molecular clouds. We show evidence that in high-dimensional problems, MCMC algorithms provide a more efficient and complete solution than more classical strategies. The results of our MCMC method enable us to derive statistical estimates and uncertainties for the physical parameters of interest as a result of the Bayesian treatment.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Latent Laplacian Maximum Entropy Discrimination for Detection of High-Utility Anomalies

Data-driven anomaly detection methods suffer from the drawback of detecting all instances that are statistically rare, irrespective of whether the detected instances have realworld significance or not. In this paper, we are interested in the problem of specifically detecting anomalous instances that are known to have high real-world utility, while ignoring the low-utility statistically anomalous instances. To this end, we propose a novel method called Latent Laplacian Maximum Entropy Discrimination (LatLapMED) as a potential solution. This method uses the EM algorithm to simultaneously incorporate the Geometric Entropy Minimization principle for identifying statistical anomalies, and the Maximum Entropy Discrimination principle to incorporate utility labels, in order to detect highutility anomalies. Here, we apply our method in both simulated and real datasets to demonstrate that it has superior performance over existing alternatives that independently pre-process with unsupervised anomaly detection algorithms before classifying.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Graph Sampling for Visual Analytics

Effectively visualizing large graphs and capturing the statistical properties are two challenging tasks. To aid in these two tasks, many sampling approaches for graph simplification have been proposed, falling into three categories: node sampling, edge sampling, and traversal-based sampling. It is still unknown which approach is the best. We evaluate commonly used graph sampling methods through a combined visual and statistical comparison of graphs sampled at various rates. We conduct our evaluation on three graph models: random graphs, small-world graphs, and scale-free graphs. Initial results indicate that the effectiveness of a sampling method is dependent on the graph model, the size of the graph, and the desired statistical property. This benchmark study can be used as a guideline in choosing the appropriate method for a particular graph sampling task, and the results presented can be incorporated into graph visualization and analysis tools.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Behavior of the maximum likelihood in quantum state tomography

Quantum state tomography on a d-dimensional system demands resources that grow rapidly with d. They may be reduced by using model selection to tailor the number of parameters in the model (i.e., the size of the density matrix). Most model selection methods typically rely on a test statistic and a null theory that describes its behavior when two models are equally good. Here, we consider the loglikelihood ratio. Because of the positivity constraint ρ ≥ 0, quantum state space does not generally satisfy local asymptotic normality (LAN), meaning the classical null theory for the loglikelihood ratio (the Wilks theorem) should not be used. Thus, understanding and quantifying how positivity affects the null behavior of this test statistic is necessary for its use in model selection for state tomography. We define a new generalization of LAN, metric-projected LAN, show that quantum state space satisfies it, and derive a replacement for the Wilks theorem. In addition to enabling reliable model selection, our results shed more light on the qualitative effects of the positivity constraint on state tomography.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Investigating the solid-liquid phase transition of water nanofilms using the generalized replica exchange method

The generalized Replica Exchange Method (gREM) was applied to study a solid-liquid phase transition in a nanoconfined bilayer water system using the monatomic water (mW) model. Exploiting optimally designed non-Boltzmann sampling weights with replica exchanges, gREM enables an effective sampling of configurations that are metastable or unstable in the canonical ensemble via successive unimodal energy distributions across phase transition regions, often characterized by S-loop or backbending in the statistical temperature. Extensive gREM simulations combined with Statistical Temperature Weighted Histogram Analysis Method (ST-WHAM) for nanoconfined mW water at various densities provide a comprehensive characterization of diverse thermodynamic and structural properties intrinsic to phase transitions. Graph representation of minimized structures of bilayer water systems determined by the basin-hopping global optimization revealed heterogeneous ice structures composed of pentagons, hexagons, and heptagons, consistent with an increasingly ordered solid phase with decreasing density. Apparent crossover from a first-order solid-liquid transition to a continuous one in nanoconfined mW water with increasing density of the system was observed in terms of a diminishing S-loop in the statistical temperature, smooth variation of internal energies and heat capacities, and a characteristic variation of lateral radial distribution functions, and transverse density profiles across transition regions.

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

A general probabilistic approach for the quantitative assessment of LES combustion models

The Wasserstein metric is introduced as a probabilistic method to enable quantitative evaluations of LES combustion models. The Wasserstein metric can directly be evaluated from scatter data or statistical results through probabilistic reconstruction. The method is derived and generalized for turbulent reacting flows, and applied to validation tests involving a piloted turbulent jet flame with inhomogeneous inlets. It is shown that the Wasserstein metric is an effective validation tool that extends to multiple scalar quantities, providing an objective and quantitative evaluation of model deficiencies and boundary conditions on the simulation accuracy. Several test cases are considered, beginning with a comparison of mixture-fraction results, and the subsequent extension to reactive scalars, including temperature and species mass fractions of CO and CO2. To demonstrate the versatility of the proposed method in application to multiple datasets, the Wasserstein metric is applied to a series of different simulations that were contributed to the TNF-workshop. Analysis of the results allows to identify competing contributions to model deviations, arising from uncertainties in the boundary conditions and model deficiencies. These applications demonstrate that the Wasserstein metric constitutes an easily applicable mathematical tool that reduce multiscalar combustion data and large datasets into a scalar-valued quantitative measure.

42 ENGINEERING↗
DOE OSTI2015

STRONG LENS TIME DELAY CHALLENGE. II. RESULTS OF TDC1

We present the results of the first strong lens time delay challenge. The motivation, experimental design, and entry level challenge are described in a companion paper. This paper presents the main challenge, TDC1, which consisted of analyzing thousands of simulated light curves blindly. The observational properties of the light curves cover the range in quality obtained for current targeted efforts (e.g., COSMOGRAIL) and expected from future synoptic surveys (e.g., LSST), and include simulated systematic errors. Seven teams participated in TDC1, submitting results from 78 different method variants. After describing each method, we compute and analyze basic statistics measuring accuracy (or bias) A, goodness of fit χ{sup 2}, precision P, and success rate f. For some methods we identify outliers as an important issue. Other methods show that outliers can be controlled via visual inspection or conservative quality control. Several methods are competitive, i.e., give |A| < 0.03, P < 0.03, and χ{sup 2} < 1.5, with some of the methods already reaching sub-percent accuracy. The fraction of light curves yielding a time delay measurement is typically in the range f = 20%-40%. It depends strongly on the quality of the data: COSMOGRAIL-quality cadence and light curve lengths yield significantly higher f than does sparser sampling. Taking the results of TDC1 at face value, we estimate that LSST should provide around 400 robust time-delay measurements, each with P < 0.03 and |A| < 0.01, comparable to current lens modeling uncertainties. In terms of observing strategies, we find that A and f depend mostly on season length, while P depends mostly on cadence and campaign duration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Machine Learning Models for Binary Molecular Classification using VUV Absorption Spectra

Machine learning methods were combined with differential absorption spectroscopy measurements in the vacuum-ultraviolet region (5.167 – 9.920 eV) in order to develop predictive capabilities for inferring molecular structure from the spectra. Several types of species were analyzed and, for modeling purposes, were defined using a single classification: (1) alkane, (2) conjugation with oxygen (e.g. diacetyl, ethyl vinyl ether), (3) non-conjugated alkene (e.g. 1-butene, 1,4-cyclohexadiene), (4) oxygen-containing (e.g. 1-butanol, tetrahydrofuran), or (5) cyclic (e.g. cyclopentane, cyclohexanone). The latter molecular classification excluded cyclic ethers. Several modeling methods were employed in the analysis of 102 absorption spectra, 24 of which were measured for the first time. The primary objective was to identify suitable methods that enable accurate predictions of molecular structure classifications with minimized statistical uncertainties. Rather than identifying a single, unifying method to reliably predict molecular structure contributions to VUV absorption spectra, coordination is required among a particular method, the type of molecular structure detail (e.g. conjugation), and absorption region of interest. The latter is accomplished using a binning approach, wherein absorption regions of ~0.5 eV were utilized rather than the entire ~4.8 eV range. Photon energy binning enabled analysis of region-specific predictions of accuracy, precision, and recall. The outcome from the binning approach is that, rather than utilizing the entire spectrum, optimal determination of molecular structure using machine learning methods depends on the absorption region. Furthermore, the present work provides separate machine learning models for each molecular classification, which enables the identification of multi-functional species relevant to atmospheric chemistry and combustion chemistry, where isomer-resolved speciation is critical to understanding complex reaction networks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗