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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Boreal Winter Predictions with the GEOS-2 GCM: The Role of Boundary Forcing and Initial Conditions

Ensembles of atmospheric General Circulation Model (GCM) seasonal forecasts and long-term simulations (1980-94) are analyzed to assess the controlling influences of boundary forcing and memory of the initial conditions. Both the forecasts and simulations are carried out with version 2 of the Goddard Earth Observing System (GEOS-2) GCM forced with observed sea surface temperatures (SSTs). While much of the focus is on the seasonal time scale (January- March) and the Pacific North American (PNA) region, we also present results for other regions, shorter time scales, and other known modes of variability in the northern hemisphere extratropics. Forecasts of indices of some of the key large-scale modes of variability show that there is considerable variability in skill between different regions of the Northern Hemisphere. The eastern North Atlantic region has the poorest long lead forecast skill showing no skill beyond about 10 days. Skillful seasonal forecasts are primarily confined to the wave-like ENSO response emanating from the tropical Pacific. In the Northern Hemisphere, this is associated with the well-known Pacific/North American (PNA) pattern. Memory of the initial conditions is the major factor leading to skillful extratropical forecasts of lead time less than one month, while SST forcing is the only factor at the seasonal time scale. SST forcing contributes to skillful forecasts at sub- seasonal time scales only over the PNA region. The GEOS-2 GCM produces average (1980-94) signal to noise ratios which are less than one everywhere in the extratropics, except for the subtropical Pacific where they approach 1.5. When confined to the ENSO years, the maximum signal to noise ratios occur in the PNA region where they exceed three. An assessment of the sampling distribution of the forecasts suggests the model's ENSO response is very likely too weak. These results show some sensitivity to the uncertainties in the estimates of the SST forcing fields. In the North Pacific region, the sensitivity to SST forcing manifests itself primarily as changes in the variability of the PNA response, underscoring the need for an ensemble approach to the seasonal prediction problem.

Chang, Yehui↗
DOE OSTI2022

In Silico Prediction of the Toxicity of Nitroaromatic Compounds: Application of Ensemble Learning QSAR Approach

In this work, a dataset of more than 200 nitroaromatic compounds is used to develop Quantitative Structure–Activity Relationship (QSAR) models for the estimation of in vivo toxicity based on 50% lethal dose to rats (LD 50 ). An initial set of 4885 molecular descriptors was generated and applied to build Support Vector Regression (SVR) models. The best two SVR models, SVR_A and SVR_B, were selected to build an Ensemble Model by means of Multiple Linear Regression (MLR). The obtained Ensemble Model showed improved performance over the base SVR models in the training set (R 2 = 0.88), validation set (R 2 = 0.95), and true external test set (R 2 = 0.92). The models were also internally validated by 5-fold cross-validation and Y-scrambling experiments, showing that the models have high levels of goodness-of-fit, robustness and predictivity. The contribution of descriptors to the toxicity in the models was assessed using the Accumulated Local Effect (ALE) technique. The proposed approach provides an important tool to assess toxicity of nitroaromatic compounds, based on the ensemble QSAR model and the structural relationship to toxicity by analyzed contribution of the involved descriptors.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A pre-registered short-term forecasting study of COVID-19 in Germany and Poland during the second wave

Disease modelling has had considerable policy impact during the ongoing COVID-19 pandemic, and it is increasingly acknowledged that combining multiple models can improve the reliability of outputs. Here we report insights from ten weeks of collaborative short-term forecasting of COVID-19 in Germany and Poland (12 October–19 December 2020). The study period covers the onset of the second wave in both countries, with tightening non-pharmaceutical interventions (NPIs) and subsequently a decay (Poland) or plateau and renewed increase (Germany) in reported cases. Thirteen independent teams provided probabilistic real-time forecasts of COVID-19 cases and deaths. These were reported for lead times of one to four weeks, with evaluation focused on one- and two-week horizons, which are less affected by changing NPIs. Heterogeneity between forecasts was considerable both in terms of point predictions and forecast spread. Ensemble forecasts showed good relative performance, in particular in terms of coverage, but did not clearly dominate single-model predictions. The study was preregistered and will be followed up in future phases of the pandemic.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

HydraGNN_GFM_FineTuning4Materials v1.0

This repository enables fine-tuning of the HydraGNN Predictive GFM 2026 — an open-source ensemble of pre-trained graph foundation models for atomistic materials modeling, developed at Oak Ridge National Laboratory. The GFM 2026 is freely available and downloadable via Globus from the OLCF Data Constellation (DOI: 10.13139/OLCF/2562660). Starting from these pre-trained weights, this repository provides a complete transfer learning pipeline for adapting the GFM ensemble to domain-specific molecular and materials property prediction tasks. It includes: 1) Utilities for ensemble fine-tuning with task-specific output heads 2) Example pipelines for eight widely-used materials and molecular datasets 3) Tools for model adaptation and head configuration 4) Data preprocessing utilities for each supported dataset 5) Benchmarking and evaluation scripts

Ungerboeck, Linda↗
DOE OSTI2021

Feasibility of DEIM for retrieving the initial field via dimensionality reduction

When parameter estimation is solved in a high-dimensional space, the dimensionality reduction strategy becomes the primary consideration for alleviating the tremendous computational cost. Here, the discrete empirical interpolation method (DEIM) is explored to retrieve the initial condition (IC) by combining the polynomial chaos (PC) based ensemble Kalman filter (i.e. PC-EnKF), where a non-intrusive PC expansion is considered as a surrogate model in place of the forward model in the prediction step of the ensemble Kalman filter, resulting in fewer forward model integrations but with a comparable accuracy as Monte Carlo-based approaches. The DEIM acts as a hyper-reduction tool to provide the low-dimensional input for the high-dimensional initial field, which can be reconstructed using the information on the sparse interpolation grid points that is adaptively obtained through PC-EnKF data assimilation method. Thus an innovative framework to reconstruct the IC is developed. The detailed procedure at each assimilation iteration includes: the determination of the spatial interpolation points, the estimation of the initial values on the interpolation locations using the optimal observations, and the reconstruction of IC in the full space. The current study uses the reconstruction field of initial conditions of the Navier-Stokes equations as an example to illustrate the efficacy of our method. The experimental results demonstrate the proposed algorithm achieves a satisfactory reconstruction for the initial field. The proposed method helps to extend the applicable area of DEIM in solving inverse problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Reduced‐Order Probabilistic Emulation of Physics‐Based Ring Current Models: Application to RAM‐SCB Particle Flux

Abstract In this work, we address the computational challenge of large‐scale physics‐based simulation models for the ring current. Reduced computational cost allows for significantly faster than real‐time forecasting, enhancing our ability to predict and respond to dynamic changes in the ring current, valuable for space weather monitoring and mitigation efforts. Additionally, it can also be used for a comprehensive investigation of the system. Thus, we aim to create an emulator for the Ring current‐Atmosphere interactions Model with Self‐Consistent magnetic field (RAM‐SCB) particle flux that not only improves efficiency but also facilitates forecasting with reliable estimates of prediction uncertainties. The probabilistic emulator is built upon the methodology developed by Licata and Mehta (2023), https://doi.org/10.1029/2022sw003345 . A novel discrete sampling is used to identify 30 simulation periods over 20 years of solar and geomagnetic activity. Focusing on a subset of particle flux, we use Principal Component Analysis for dimensionality reduction and Long Short‐Term Memory (LSTM) neural networks to perform dynamic modeling. Hyperparameter space was explored extensively resulting in about 5% median symmetric accuracy across all data sets for one‐step dynamic prediction. Using a hierarchical ensemble of LSTMs, we have developed a reduced‐order probabilistic emulator (ROPE) tailored for time‐series forecasting of particle flux in the ring current. This ROPE offers accurate predictions of omnidirectional flux at a single energy with no pitch angle information, providing robust predictions on the test set with an error score below 11% and calibration scores under 8% with bias under 2% providing a significant speed up as compared to the full RAM‐SCB run.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Deep Learning for Ensemble Forecasting

Focal Area: (2) Predictive modeling through the use of AI techniques and AI-derived model components and the use of AI and other tools to design a prediction system comprising a hierarchy of models. Science Challenge: While both climate and weather forecast systems have continued to improve due to substantial efforts to improve computational capabilities, observations, and numerical models, the atmosphere is a chaotic system, and this puts a fundamental limit on our ability to make predictions. Forecasts made by high-resolution models initialized with only slightly different atmospheric states can quickly diverge. Quantifying uncertainty in forecasts is essential to adequately understand them and to make the best-informed policy decisions particularly when it comes to hydrology, extreme weather (including extreme precipitation events), and climate.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1981

A numerical model study of long-term planetary wave predictability

A numerical model was developed to study planetary wave behavior over periods up to 4 months under the influences of stochastic and diffusive forcing by synoptic scale motions and of sea surface temperature anomalies. The model is suitable for Monte Carlo experiments which provide ensemble mean and variance predictions and permit the response to heating anomalies to be partly separated from random variability. The model incorporates the linear-balanced dynamical equations for wind at two tropospheric levels and temperature at one level. The model atmosphere is forced by semiempirical January heating linearly dependent on local air temperature. Topography and the lower boundary layer are represented by vertical motion and drag functions, respectively, of the lower level wind. The linear phase speeds of Rossby waves are modified to reflect the effect of the stratosphere.

Wobus, R. L.↗
NASA NTRS2019

Exploring the Utility of Machine Learning-Based Passive Microwave Brightness Temperature Data Assimilation over Terrestrial Snow in High Mountain Asia

This study explores the use of a support vector machine (SVM) as the observation operator within a passive microwave brightness temperature data assimilation framework (herein SVM-DA) to enhance the characterization of snow water equivalent (SWE) over High Mountain Asia (HMA). A series of synthetic twin experiments were conducted with the NASA Land Information System (LIS) at a number of locations across HMA. Overall, the SVM-DA framework is effective at improving SWE estimates (~70% reduction in RMSE relative to the Open Loop) for SWE depths less than 200 mm during dry snowpack conditions. The SVM-DA framework also improves SWE estimates in deep, wet snow (~45% reduction in RMSE) when snow liquid water is well estimated by the land surface model, but can lead to model degradation when snow liquid water estimates diverge from values used during SVM training. In particular, two key challenges of using the SVM-DA framework were observed over deep, wet snowpacks. First, variations in snow liquid water content dominate the brightness temperature spectral difference (TB) signal associated with emission from a wet snowpack, which can lead to abrupt changes in SWE during the analysis update. Second, the ensemble of SVM-based predictions can collapse (i.e., yield a near-zero standard deviation across the ensemble) when prior estimates of snow are outside the range of snow inputs used during the SVM training procedure. Such a scenario can lead to the presence of spurious error correlations between SWE and TB, and as a consequence, can result in degraded SWE estimates from the analysis update. These degraded analysis updates can be largely mitigated by applying rule-based approaches. For example, restricting the SWE update when the standard deviation of the predicted TB is greater than 0.05 K helps prevent the occurrence of filter divergence. Similarly, adding a thin layer (i.e., 5 mm) of SWE when the synthetic TB is larger than 5 K can improve SVM-DA performance in the presence of a precipitation dry bias. The study demonstrates that a carefully constructed SVM-DA framework cognizant of the inherent limitations of passive microwave-based SWE estimation holds promise for snow mass data assimilation.

Kwon, Yonghwan↗
DOE OSTI2023

A Predictive Prescription Framework for Stochastic Unit Commitment Using Boosting Ensemble Learning Algorithms

To take unit commitment (UC) decisions under uncertain load, most existing stochastic optimization (SO) frameworks adopt a generic representation of uncertainty. While load levels that materialize on a particular day are influenced by various covariates (such as the day of the week or temperature), SO frameworks typically disregard such side observations, wasting actionable information that could significantly enhance decision quality. Here, this article proposes a contextual SO (CSO) framework for UC under uncertain load, which can effectively exploit covariate observations in conjunction with a class of machine learning (ML) algorithms to improve the out-of-sample performance of UC decisions. It shows how three ML algorithms, adaptive boosting, gradient boosted trees, and extreme gradient boosting, can be used to this end, constituting the first application of these algorithms in any CSO framework. Using real-world data harvested from the New York ISO grid, we measure the out-of-sample performance of the framework in terms of total operation cost, shed load values, locational marginal prices, and total payments by the loads, against several benchmark methods proposed in the literature. The article has an online companion (Yurdakul et al.), wherein we present additional results and lay out further mathematical formulations used in this work.

42 ENGINEERING↗
NASA NTRSDate not supplied

An Ensemble Investigation of the Causes for Regional Air-Quality Model Critical Load Exceedances Prediction Variability in European and North American Domains Using Diagnostics From Phase 4 of the Air Quality Model Evaluation International Initiative

We summarize tentative findings from multi air quality model ensembles for the years 2009 and 2010 in Europe (EU), and 2010 and 2016 in North America (NA), under AQMEII-4. The model predictions of sulphur and nitrogen deposition were used to estimate exceedances of critical loads for acidification and eutrophication, to show the extent to which the ensemble members agree in the magnitude and the trend of ecologically meaningful impacts. Model exceedance variability was analyzed using AQMEII-4 diagnostics. Evaluation against concentration and wet deposition observations, coupled with these diagnostics, identified specific process representations as the causes for variability between model predictions and for reduced model performance. All models predicted reductions in ecosystem acidification impacts in North America between the years 2010 and 2016, in accord with SO2 emissions reduction legislation which started in 2010 (SO2 SIP) However, all models in EU and NA domains had net negative biases for wet deposition of sulphur and nitrogen relative to observations. The wet S deposition average mean bias for the NA ensemble was -0.17 eq ha-1 d-1, and for the EU ensemble -1.15 eq ha-1 d-1. The NA daily wet deposition average mean bias for NH4+ was -0.37 eq ha-1d-1; EU -1.19 eq ha-1 d-1. The daily NA wet NO3- deposition average mean bias was -0.24 eq ha-1d-1; EU -0.69 eq ha-1 d-1. The members of the ensemble diverged (factor of 10) in their North American predictions for Ndep and consequently their eutrophication exceedances. The models with the highest eutrophication predictions also predicted the highest levels of gas-phase ammonia dry deposition (standard deviation of ammonia dry deposition flux across ensemble members was larger than the ensemble average). These models also had negative biases of predicted ammonia concentrations; average mean biases of -0.63 (satellite NH3) and -0.85 ppbv (surface NH3) compared to ensemble averages of -0.30 and -0.34 ppbv. Diagnostics showed that these differences resulted from the manner in which bidirectional ammonia fluxes were parameterized within these models. The second largest source of NA eutrophication prediction variability were models with positive biases in particulate ammonium and nitrate concentrations, and higher particle nitrogen deposition levels ( particle ammonium concentration bias +0.35 ug m-3; ensemble bias +0.15 ug m-3). We believe two factors may have led to these latter overestimates: higher levels of fine mode particle nitrate formation compared to other models (due to the use of an inorganic heterogeneous chemistry algorithm which did not take base cation chemistry into account), and updates to particle dry deposition velocities carried out in the absence of concurrent updates to wet scavenging algorithms. The relative importance of dry gas, dry particulate, and wet deposition towards total sulphur and nitrogen deposition totals differed between EU and North American domains, though all models had negative biases in wet deposition as noted above. Parallel and subsequent work suggests that multiphase hydrometeor scavenging may improve model wet deposition performance. An increased research focus is recommended for four model processes: multiphase hydrometeor scavenging, ammonia bidirectional fluxes, base cation chemistry and emissions, and particle dry deposition.

regional air-quality model↗
DOE OSTI2026

Benchmarking the performance of uncertainty quantification methods for neural network-based interatomic potentials

Machine-learned interatomic potentials (ML-IAPs) continue to gain popularity as accurate, computationally efficient replacements for traditional, physics-based interatomic potentials and expensive ab initio methods. Uncertainty quantification (UQ) of ML-IAPs is a growing area of research as UQ is critical in many applications of IAPs, such as developing curated datasets, active learning-based data augmentation, self-improving models, and estimating the uncertainty of molecular dynamics simulations. In this paper, we construct and benchmark a series of different neural network potentials (NNPs) with varying network architectures to determine the performance of these models with respect to both the mean and uncertainty calibration error. Each NNP method is specifically designed to predict either epistemic or aleatoric uncertainty with particular focus on the differences in behavior between the epistemic and aleatoric uncertainty estimates. We benchmark these methods using multiple datasets common in the ML-IAP literature. The results show that the aleatoric uncertainty from single-shot model architectures is a competitive alternative to ensemble-based epistemic uncertainty predictions in regions of sufficient data-density. However, in regions where the representative data is sparse, aleatoric uncertainty models tend to overpredict and epistemic methods tend to underpredict the actual model error. We conclude that the type of UQ is crucial when discussing performance of probabilistic model results as different methods have different performance characteristics depending on the regime in which they are evaluated. Therefore, the type of UQ method should be carefully evaluated against both the data characteristics and requirements for the intended application.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Implementation of stacked ensemble machine learning for the detection of surrogate plutonium contamination in soil via LIBS

Supervised machine learning methods have demonstrated increased utility for the quantification of lanthanide and actinide elements in atomic spectroscopy applications. This study implements laser-induced breakdown spectroscopy (LIBS) for the identification of plutonium surrogate material (CeO 2 ) in soil matrices by training supervised machine learning methods on the recorded spectral data. A bagged ensemble using Random Forest yields the highest sensitivity predictions with a detection limit of 0.015 wt.% CeO 2 . However, high precision in Ce content prediction required the use of a stacked ensemble regression, which provided the superlative Ce quantification model with an error of 0.107% and a detection limit of 0.022 wt.%. Furthermore, the high performance of the stacked ensemble demonstrates its potential to enhance the accuracy and sensitivity of nuclear contaminant detection using field-deployable spectroscopic analyzers in real-world scenarios.

47 OTHER INSTRUMENTATION↗
NASA NTRS2016

Assessment of Arctic and Antarctic Sea Ice Predictability in CMIP5 Decadal Hindcasts

This paper examines the ability of coupled global climate models to predict decadal variability of Arctic and Antarctic sea ice. We analyze decadal hindcasts/predictions of 11 Coupled Model Intercomparison Project Phase 5 (CMIP5) models. Decadal hindcasts exhibit a large multimodel spread in the simulated sea ice extent, with some models deviating significantly from the observations as the predicted ice extent quickly drifts away from the initial constraint. The anomaly correlation analysis between the decadal hindcast and observed sea ice suggests that in the Arctic, for most models, the areas showing significant predictive skill become broader associated with increasing lead times. This area expansion is largely because nearly all the models are capable of predicting the observed decreasing Arctic sea ice cover. Sea ice extent in the North Pacific has better predictive skill than that in the North Atlantic (particularly at a lead time of 3-7 years), but there is a reemerging predictive skill in the North Atlantic at a lead time of 6-8 years. In contrast to the Arctic, Antarctic sea ice decadal hindcasts do not show broad predictive skill at any timescales, and there is no obvious improvement linking the areal extent of significant predictive skill to lead time increase. This might be because nearly all the models predict a retreating Antarctic sea ice cover, opposite to the observations. For the Arctic, the predictive skill of the multi-model ensemble mean outperforms most models and the persistence prediction at longer timescales, which is not the case for the Antarctic. Overall, for the Arctic, initialized decadal hindcasts show improved predictive skill compared to uninitialized simulations, although this improvement is not present in the Antarctic.

sea ice↗
NASA NTRS2010

Impact of Damping Uncertainty on SEA Model Response Variance

Statistical Energy Analysis (SEA) is commonly used to predict high-frequency vibroacoustic levels. This statistical approach provides the mean response over an ensemble of random subsystems that share the same gross system properties such as density, size, and damping. Recently, techniques have been developed to predict the ensemble variance as well as the mean response. However these techniques do not account for uncertainties in the system properties. In the present paper uncertainty in the damping loss factor is propagated through SEA to obtain more realistic prediction bounds that account for both ensemble and damping variance. The analysis is performed on a floor-equipped cylindrical test article that resembles an aircraft fuselage. Realistic bounds on the damping loss factor are determined from measurements acquired on the sidewall of the test article. The analysis demonstrates that uncertainties in damping have the potential to significantly impact the mean and variance of the predicted response.

Schiller, Noah↗
NASA NTRS2002

Impact of Soil Moisture Initialization on Seasonal Weather Prediction

The potential role of soil moisture initialization in seasonal forecasting is illustrated through ensembles of simulations with the NASA Seasonal-to-Interannual Prediction Project (NSIPP) model. For each boreal summer during 1997-2001, we generated two 16-member ensembles of 3-month simulations. The first, "AMIP-style" ensemble establishes the degree to which a perfect prediction of SSTs would contribute to the seasonal prediction of precipitation and temperature over continents. The second ensemble is identical to the first, except that the land surface is also initialized with "realistic" soil moisture contents through the continuous prior application (within GCM simulations leading up to the start of the forecast period) of a daily observational precipitation data set and the associated avoidance of model drift through the scaling of all surface prognostic variables. A comparison of the two ensembles shows that soil moisture initialization has a statistically significant impact on summertime precipitation and temperature over only a handful of continental regions. These regions agree, to first order, with regions that satisfy three conditions: (1) a tendency toward large initial soil moisture anomalies, (2) a strong sensitivity of evaporation to soil moisture, and (3) a strong sensitivity of precipitation to evaporation. The degree to which the initialization improves forecasts relative to observations is mixed, reflecting a critical need for the continued development of model parameterizations and data analysis strategies.

Koster, Randal D.↗
NASA NTRS2020

Ensemble Methodologies for Astronaut Cancer Risk Assessment in the face of Large Uncertainties

A new approach to NASA space radiation risk modeling has successfully extended the current NASA probabilistic cancer risk model to an ensemble framework able to consider sub-model parameter uncertainty (e.g. uncertainty in a radiation quality parameter) as well as model-form uncertainty associated with differing theoretical or empirical formalisms (e.g. combined dose-rate and radiation quality effects). Ensemble methodologies are already widely used in weather prediction, modeling of infectious disease outbreaks, and certain terrestrial radiation protection applications to better understand how uncertainty may influence risk decision-making. Applying ensemble methodologies to space radiation risk projections offers the potential to efficiently incorporate emerging research results, allow for the incorporation of future (including international) models, improve uncertainty quantification for underlying sub-models developed against sparse experimental data, and reduce the impact of subjective bias on risk projections. Moreover, risk forecasting across an ensemble of multiple predictive models can provide stakeholders additional information on risk acceptance if current health/medical standards cannot be met or the level of knowledge doesn’t permit a specific risk or exposure limit to be developed for future space exploration missions. In this work, ensemble risk projections implementing multiple sub-models of radiation quality, dose and dose-rate effectiveness factors, excess risk, and latency as ensemble members are presented. Initial consensus methods for ensemble model weights and correlations to account for individual model bias are discussed. In these analyses, the ensemble forecast compares well to results from NASA's current operational cancer risk projection model used to assess permissible exposure limits and permissible mission durations for astronauts. However, a large range of projected risk values are obtained at the upper 95th confidence level where models must extrapolate beyond available biological data sets; closer agreement is seen at the median + one sigma due to the inherent similarities in available models. Future work, including the addition of new models and methods for statistical correlation between predictive members are discussed to define alternate ways of thinking about risk and ‘acceptable’ uncertainty with respect to NASA’s current permissible exposure limits.

space radiation↗