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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2020

Ensemble-Based Deep Learning for Estimating PM2.5 over California with Multisource Big Data Including Wildfire Smoke

Estimating PM2.5 concentrations and their prediction uncertainties at a high spatiotemporal resolution is important for air pollution health effect studies. This is particularly challenging for California, which has high variability in natural (e.g. wildfires, dust) and anthropogenic emissions, meteorology, topography (e.g. desert surfaces, mountains, snow cover) and land use.

air quality↗
DOE OSTI2022

National and subnational short-term forecasting of COVID-19 in Germany and Poland during early 2021

During the COVID-19 pandemic there has been a strong interest in forecasts of the short-term development of epidemiological indicators to inform decision makers. In this study we evaluate probabilistic real-time predictions of confirmed cases and deaths from COVID-19 in Germany and Poland for the period from January through April 2021. We evaluate probabilistic real-time predictions of confirmed cases and deaths from COVID-19 in Germany and Poland. These were issued by 15 different forecasting models, run by independent research teams. Moreover, we study the performance of combined ensemble forecasts. Evaluation of probabilistic forecasts is based on proper scoring rules, along with interval coverage proportions to assess calibration. The presented work is part of a pre-registered evaluation study. We find that many, though not all, models outperform a simple baseline model up to four weeks ahead for the considered targets. Ensemble methods show very good relative performance. The addressed time period is characterized by rather stable non-pharmaceutical interventions in both countries, making short-term predictions more straightforward than in previous periods. However, major trend changes in reported cases, like the rebound in cases due to the rise of the B.1.1.7 (Alpha) variant in March 2021, prove challenging to predict. Multi-model approaches can help to improve the performance of epidemiological forecasts. However, while death numbers can be predicted with some success based on current case and hospitalization data, predictability of case numbers remains low beyond quite short time horizons. Additional data sources including sequencing and mobility data, which were not extensively used in the present study, may help to improve performance.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Methods for Incorporating Model Uncertainty into Exoplanet Atmospheric Analysis

A key goal of exoplanet spectroscopy is to measure atmospheric properties, such as abundances of chemical species, in order to connect them to our understanding of atmospheric physics and planet formation. In this new era of high-quality JWST data, it is paramount that these measurement methods are robust. When comparing atmospheric models to observations, multiple candidate models may produce reasonable fits to the data. Typically, conclusions are reached by selecting the best-performing model according to some metric. This ignores model uncertainty in favor of specific model assumptions, potentially leading to measured atmospheric properties that are overconfident and/or incorrect. In this paper, we compare three ensemble methods for addressing model uncertainty by combining posterior distributions from multiple analyses: Bayesian model averaging, a variant of Bayesian model averaging using leave-one-out predictive densities, and stacking of predictive distributions. We demonstrate these methods by fitting the Hubble Space Telescope (HST) + Spitzer transmission spectrum of the hot Jupiter HD 209458b using models with different cloud and haze prescriptions. All of our ensemble methods lead to uncertainties on retrieved parameters that are larger but more realistic and consistent with physical and chemical expectations. Since they have not typically accounted for model uncertainty, uncertainties of retrieved parameters from HST spectra have likely been underreported. We recommend stacking as the most robust model combination method. Our methods can be used to combine results from independent retrieval codes and from different models within one code. They are also widely applicable to other exoplanet analysis processes, such as combining results from different data reductions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Data Imbalance, Uncertainty Quantification, and Transfer Learning in Data‐Driven Parameterizations: Lessons From the Emulation of Gravity Wave Momentum Transport in WACCM

Abstract Neural networks (NNs) are increasingly used for data‐driven subgrid‐scale parameterizations in weather and climate models. While NNs are powerful tools for learning complex non‐linear relationships from data, there are several challenges in using them for parameterizations. Three of these challenges are (a) data imbalance related to learning rare, often large‐amplitude, samples; (b) uncertainty quantification (UQ) of the predictions to provide an accuracy indicator; and (c) generalization to other climates, for example, those with different radiative forcings. Here, we examine the performance of methods for addressing these challenges using NN‐based emulators of the Whole Atmosphere Community Climate Model (WACCM) physics‐based gravity wave (GW) parameterizations as a test case. WACCM has complex, state‐of‐the‐art parameterizations for orography‐, convection‐, and front‐driven GWs. Convection‐ and orography‐driven GWs have significant data imbalance due to the absence of convection or orography in most grid points. We address data imbalance using resampling and/or weighted loss functions, enabling the successful emulation of parameterizations for all three sources. We demonstrate that three UQ methods (Bayesian NNs, variational auto‐encoders, and dropouts) provide ensemble spreads that correspond to accuracy during testing, offering criteria for identifying when an NN gives inaccurate predictions. Finally, we show that the accuracy of these NNs decreases for a warmer climate (4 × CO 2 ). However, their performance is significantly improved by applying transfer learning, for example, re‐training only one layer using ∼1% new data from the warmer climate. The findings of this study offer insights for developing reliable and generalizable data‐driven parameterizations for various processes, including (but not limited to) GWs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Theory of Two-Level Tunneling Systems in Superconductors

We develop a field theory formulation for the interaction of an ensemble of two-level tunneling systems (TLSs) with the electronic states of a superconductor. Predictions for the impact of two-level tunneling systems on superconductivity are presented, including T c and the spectrum of quasiparticle states for conventional BCS superconductors. We show that nonmagnetic TLS impurities in conventional s-wave superconductors can act as pair-breaking or pair-enhancing defects depending on the level population of the distribution of TLS impurities. We present calculations of the enhancement of superconductivity, both T c and the order parameter, for TLS defects in thermal equilibrium with the electrons and lattice. The scattering of quasiparticles by TLS impurities leads to subgap states below the bulk excitation gap, Δ, as well as resonances in the continuum above Δ. The energies and spectral weights of these states depend on the distribution of tunnel splittings, while the spectral weights are particularly sensitive to the level occupation of the TLS impurities. Under microwave excitation, or decoupling from the thermal bath, a nonequilibrium level population of the TLS distribution generates subgap quasiparticle states near the Fermi level that contribute to dissipation and thus degrade the performance of superconducting devices at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Modeling stochastic fluctuations in relativistic kinetic theory

Using the information current, we develop a Lorentz-covariant framework for modeling equilibrium fluctuations in relativistic kinetic theory in the grand-canonical ensemble. The resulting stochastic theory is proven to be causal and covariantly stable, and its predictions do not depend on the choice of spacetime foliation used to define the grand-canonical probabilities. As expected, in a box containing N > 5 particles, Boltzmann’s molecular chaos postulate is broken with (almost exact) probability N -1/2 , leading to a breakdown of the Boltzmann equation in small systems. Here, we also verify that, in ultrarelativistic gases, transient hydrodynamics already accounts for at least 80% of the equilibrium fluctuations of the stress-energy tensor at a given time. Finally, we compute the correlators at nonequal times for two selected collision kernels: that of a chemically active diluted solution, and that of ultrarelativistic scalar particles self-interacting via a quartic potential. For the former, we compute the density-density correlators analytically in real space, and dehydrodynamization of the stochastic theory is proven to occur whenever the mean free path diverges at high energy.

Astronomy & Astrophysics↗
DOE OSTI2025

Quantifying uncertainty in machine learning for nuclear binding energy

Techniques from artificial intelligence and machine learning are increasingly employed in nuclear theory; however, the uncertainties that arise from the complex parameter manifold encoded by the neural networks are often overlooked. Epistemic uncertainties arising from training the same network multiple times for an ensemble of initial weight sets offer a first insight into the confidence of machine learning predictions, but they often come with a high computational cost. Instead, we apply a single-model uncertainty quantification method called Δ-UQ that gives epistemic uncertainties with one-time training. Here, we demonstrate our approach on a two-feature model of nuclear binding energies per nucleon with proton and neutron number pairs as inputs. We show that Δ-UQ can produce reliable and self-consistent epistemic uncertainty estimates and can be used to assess the degree of confidence in predictions made with deep neural networks.

Huang, Mengyao [Lawrence Livermore National Labora↗
DOE OSTI2024

FORESTR: Finding, Organizing, Representing, Explaining, Summarizing, and Thinning Random forests

Random forests have become popular models used for data driven predictions. As a result, random forests are currently used or being considered for high-consequence mission applications in national security, such as the prediction of yield from optical signals and malware detection. While random forests may provide accurate predictions, the complexity of the algorithm causes a lack of interpretability. Random forests are an ensemble of regression or decision trees. Individual regression and decision trees are interpretable, but ensembles are inherently difficult to interpret due to the compilation of many models. We aim to increase the interpretability of random forests by finding patterns in the ensemble of trees that can be used to “thin” (or remove) trees. As a starting point, in this report, we develop a new distance metric for quantifying the similarity between trees based on their topologies (i.e., shapes). We base the metric on a novel distance metric for graphs that is a proper mathematical distance, is invariant to transformations, has registration between graphs, and computes topological evolutions between graphs. We use the tree distance metric to compute tree statistics such as a “mean tree” and to identify clusters of trees. We apply the developed methodology to a toy dataset and a mission relevant product inspection dataset to demonstrate how the metric can provide insight into random forests. Furthermore, we discuss the limitations of the approach and ideas for future research into how the metric could be used as a thinning tool to develop less complex models.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1986

Predicting Aircraft Spray Patterns on Crops

Agricultural Dispersion Prediction (AGDISP) system developed to predict deposition of agricultural material released from rotary- and fixed-wing aircraft. AGDISP computes ensemble average mean motion resulting from turbulent fluid fluctuations. Used to examine ways of making dispersal process more efficient by insuring uniformity, reducing waste, and saving money. Programs in AGDISP system written in FORTRAN IV for interactive execution.

Teske, M. E.↗
NASA NTRS1991

Final STS-35 Columbia descent BET products and results for LaRC OEX investigations

Final STS-35 'Columbia' descent Best Estimate Trajectory (BET) products have been developed for Langley Research Center (LaRC) Orbiter Experiments (OEX) investigations. Included are the reconstructed inertial trajectory profile; the Extended BET, which combines the inertial data and, in this instance, the National Weather Service atmospheric information obtained via Johnson Space Center; and the Aerodynamic BET. The inertial BET utilized Inertial Measurement Unit 1 (IMU1) dynamic measurements for deterministic propagation during the ENTREE estimation process. The final estimate was based on the considerable ground based C-band tracking coverage available as well as Tracking Data and Relay Satellite System (TDRSS) Doppler data, a unique use of the latter for endo-atmospheric flight determinations. The actual estimate required simultaneous solutions for the spacecraft position and velocity, spacecraft attitude, and six IMU parameters - three gyro biases and three accelerometer scale factor correction terms. The anchor epoch for this analysis was 19,200 Greenwich Mean Time (GMT) seconds which corresponds to an initial Shuttle altitude of approximately 513 kft. The atmospheric data incorporated were evaluated based on Shuttle derived considerations as well as comparisons with other models. The AEROBET was developed based on the Extended BET, the measured spacecraft configuration information, final mass properties, and the final Orbiter preoperation databook. The latter was updated based on aerodynamic consensus incrementals derived by the latest published FAD. The rectified predictions were compared versus the flight computed values and the resultant differences were correlated versus ensemble results for twenty-two previous STS entry flights.

Oakes, Kevin F.↗
NASA NTRS2016

An Assessment of Multimodel Simulations for the Variability of Western North Pacific Tropical Cyclones and Its Association with ENSO

An assessment of simulations of the interannual variability of tropical cyclones (TCs) over the western North Pacific (WNP) and its association with El Niño-Southern Oscillation (ENSO), as well as a subsequent diagnosis for possible causes of model biases generated from simulated large-scale climate conditions, are documented in the paper. The model experiments are carried out by the Hurricane Work Group under the U.S. Climate Variability and Predictability Research Program (CLIVAR) using five global climate models (GCMs) with a total of 16 ensemble members forced by the observed sea surface temperature and spanning the 28-yr period from 1982 to 2009. The results show GISS and GFDL model ensemble means best simulate the interannual variability of TCs, and the multimodel ensemble mean (MME) follows. Also, the MME has the closest climate mean annual number of WNP TCs and the smallest root-mean-square error to the observation. Most GCMs can simulate the interannual variability of WNP TCs well, with stronger TC activities during two types of El Niño-namely, eastern Pacific (EP) and central Pacific (CP) El Niño-and weaker activity during La Niña. However, none of the models capture the differences in TC activity between EP and CP El Niño as are shown in observations. The inability of models to distinguish the differences in TC activities between the two types of El Niño events may be due to the bias of the models in response to the shift of tropical heating associated with CP El Niño.

climate models↗
DOE OSTI2022

A computational pipeline to generate a synthetic dataset of metal ion sorption to oxides for AI/ML exploration

The charged mineral/electrolyte interfaces are ubiquitous in the surface and subsurface–including the surroundings of the geological disposal sites for radioactive waste. Therefore, understanding how ions interact with charged surfaces is critically important for predicting radionuclide mobility in the case of waste leakage. At present, the Surface Complexation Models (SCMs) are the most successful thermodynamic frameworks to describe ion retention by mineral surfaces. SCMs are interfacial speciation models that account for the effect of the electric field generated by charged surfaces on sorption equilibria. These models have been successfully used to analyze and interpret a broad range of experimental observations including potentiometric and electrokinetic titrations or spectroscopy. Unfortunately, many of the current procedures to solve and fit SCM to experimental data are not optimal, which leads to a non-transferable or non-unique description of interfacial electrostatics and consequently of the strength and extent of ion retention by mineral surfaces. Recent developments in Artificial Intelligence (AI) offer a new avenue to replace SCM solvers and fitting algorithms with trained AI surrogates. Unfortunately, there is a lack of a standardized dataset covering a wide range of SCM parameter values available for AI exploration and training–a gap filled by this study. Here, we described the computational pipeline to generate synthetic SCM data and discussed approaches to transform this dataset into AI-learnable input. First, we used this pipeline to generate a synthetic dataset of electrostatic properties for a broad range of the prototypical oxide/electrolyte interfaces. The next step is to extend this dataset to include complex radionuclide sorption and complexation, and finally, to provide trained AI architectures able to infer SCMs parameter values rapidly from experimental data. Here, we illustrated the AI-surrogate development using the ensemble learning algorithms, such as Random Forest and Gradient Boosting. These surrogate models allow a rapid prediction of the SCM model parameters, do not rely on an initial guess, and guarantee convergence in all cases.

Li, Chunhui↗
NASA NTRS2022

Attribution of multi-annual to decadal changes in the climate system: The Large Ensemble Single Forcing Model Intercomparison Project (LESFMIP)

Multi-annual to decadal changes in climate are accompanied by changes in extreme events that cause major impacts on society and severe challenges for adaptation. Early warnings of such changes are now potentially possible through operational decadal predictions. However, improved understanding of the causes of regional changes in climate on these timescales is needed both to attribute recent events and to gain further confidence in forecasts. Here we document the Large Ensemble Single Forcing Model Intercomparison Project that will address this need through coordinated model experiments enabling the impacts of different external drivers to be isolated. We highlight the need to account for model errors and propose an attribution approach that exploits differences between models to diagnose the real-world situation and overcomes potential errors in atmospheric circulation changes. The experiments and analysis proposed here will provide substantial improvements to our ability to understand near-term changes in climate and will support the World Climate Research Program Lighthouse Activity on Explaining and Predicting Earth System Change.

decadal climate↗
NASA NTRS2013

Assessing the Impact of Pre-gpm Microwave Precipitation Observations in the Goddard WRF Ensemble Data Assimilation System

The forthcoming Global Precipitation Measurement (GPM) Mission will provide next generation precipitation observations from a constellation of satellites. Since precipitation by nature has large variability and low predictability at cloud-resolving scales, the impact of precipitation data on the skills of mesoscale numerical weather prediction (NWP) is largely affected by the characterization of background and observation errors and the representation of nonlinear cloud/precipitation physics in an NWP data assimilation system. We present a data impact study on the assimilation of precipitation-affected microwave (MW) radiances from a pre-GPM satellite constellation using the Goddard WRF Ensemble Data Assimilation System (Goddard WRF-EDAS). A series of assimilation experiments are carried out in a Weather Research Forecast (WRF) model domain of 9 km resolution in western Europe. Sensitivities to observation error specifications, background error covariance estimated from ensemble forecasts with different ensemble sizes, and MW channel selections are examined through single-observation assimilation experiments. An empirical bias correction for precipitation-affected MW radiances is developed based on the statistics of radiance innovations in rainy areas. The data impact is assessed by full data assimilation cycling experiments for a storm event that occurred in France in September 2010. Results show that the assimilation of MW precipitation observations from a satellite constellation mimicking GPM has a positive impact on the accumulated rain forecasts verified with surface radar rain estimates. The case-study on a convective storm also reveals that the accuracy of ensemble-based background error covariance is limited by sampling errors and model errors such as precipitation displacement and unresolved convective scale instability.

microwave observations↗
DOE OSTI2022

Quantifying Northern High Latitude Gross Primary Productivity (GPP) Using Carbonyl Sulfide (OCS)

The northern high latitude (NHL, 40°N to 90°N) is where the second peak region of gross primary productivity (GPP) other than the tropics. The summer NHL GPP is about 80% of the tropical peak, but both regions are still highly uncertain. Carbonyl sulfide (OCS) provides an important proxy for photosynthetic carbon uptake. Here we optimize the OCS plant uptake fluxes across the NHL by fitting atmospheric concentration simulation with the GEOS-CHEM global transport model to the aircraft profiles acquired over Alaska during NASA's Carbon in Arctic Reservoirs Vulnerability Experiment (2012–2015). We use the empirical biome-specific linear relationship between OCS plant uptake flux and GPP to derive the six plant uptake OCS fluxes from different GPP data. Such GPP-based fluxes are used to drive the concentration simulations. We evaluate the simulations against the independent observations at two ground sites of Alaska. The optimized OCS fluxes suggest the NHL plant uptake OCS flux of -247 Gg S year -1 , about 25% stronger than the ensemble mean of the six GPP-based OCS fluxes. GPP-based OCS fluxes systematically underestimate the peak growing season across the NHL, while a subset of models predict early start of season in Alaska, consistent with previous studies of net ecosystem exchange. The OCS optimized GPP of 34 PgC yr -1 for NHL is also about 25% more than the ensembles mean from six GPP data. Further work is needed to fully understand the environmental and biotic drivers and quantify their rate of photosynthetic carbon uptake in Arctic ecosystems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Dimensionally Reduced Model for Rapid and Accurate Prediction of Gas Saturation, Pressure, and Brine Production in a CO 2 Storage Application: Case Study Using the SACROC Field as Part of SMART Task 5

This technical report presents work conducted by the sub surface analysis team of the Strategic Systems Analysis & Engineering group at NETL for Task 5 of SMART Phase 1. This study involved the development of deep learning models for CO 2 geologic storage that are capable of accurate prediction of spatio-temporal outputs of CO 2 saturation, pressure, and brine production in three dimensional space over a storage operation's injection and post-injection timeframes. The model framework involves ensembling multi-layer encoder networks that provide dimesionality reduction of geologic inputs with fully connected long short-term memory (LSTM) neural networks that generate time-series prediction This approach offers a means to maximize training time efficiency, reduce computational memory burden, and minimize prediction turnaround.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Ab Initio Modeling on The Thermodynamic and Temperature-Dependent Elastic Properties of Subsystems of The FCC FeNiCoCr Medium Entropy Alloys (MEAs)

The stability, phonon spectra, thermodynamic, and temperature-dependent elasticity of subsystems of the FCC FeNiCoCr MEAs are systematically studied by the ab initio approach. Especially, the quasi-harmonic approximation (QHA) and the innovative Zentropy theory were utilized to predict the thermodynamic properties and elastic properties of FeNi, NiCo, FeNiCo, and FeNiCoCr MEAs with the consideration of magnetic transition. With the ensemble of the partition function based on the multiplicity of each magnetic configuration, the current work successfully reproduced the Curie temperature and the Schottky anomaly of heat capacity of these four MEAs purely based on the ab initio input. Meanwhile, the elastic properties of these alloys at finite temperatures are also successfully predicted with the consideration of magnetic transition. The overall results agree well with the available experimental data and CALPHAD prediction.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Development of an Advanced Clothing Model that Considers Heat and Moisture Transport

Despite recent advancements in the development of human thermal physiology models, clothing is often considered in only a rudimentary manner, that is, as a boundary condition at the skin characterized by its bulk thermal and evaporative impedances. While such an approach may be sufficient for thermoregulation modeling of humans operating in relatively low thermal burden scenarios, e.g., within an office environment, a clothing thermal model that does not explicitly consider the layer-to-layer transport of vapor can yield incorrect results, especially under conditions corresponding to high thermal stress or extreme environments. For example, vapor diffusing through layers of clothing can reach its dew point, in which case a phase change will occur that can fundamentally affect the transport of moisture and heat within the clothing ensemble. Specifically, the evaporation and condensation of moisture within the fabric layers can affect liquid content and temperature and, ultimately, affect thermo-physiological response and thermal comfort perception. Development of an advanced clothing model that considers heat and moisture transport within the fabric layers can improve the accuracy of human thermal predictions in scenarios where clothing-based condensation and evaporation occur. This paper describes how a general heat transfer software modeling tool was modified to consider the transport of vapor, the storage of liquid, and the thermal effects of phase change within a clothing ensemble. The advanced clothing moisture model was tested by comparing its predictions to measurements derived from sweating hot plate experiments and human physiological experiments. The model was able to reproduce the thermal and moisture results from tests performed under conditions in which condensation within the clothing layers was known to occur. This study demonstrates the importance of considering layer-to-layer vapor transport in clothing models and its impact on human thermal modeling predictions.

Human thermal modeling↗