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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
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 OSTI2024

Circumventing data imbalance in magnetic ground state data for magnetic moment predictions

Abstract Magnetic materials play a crucial role in the transition to more sustainable forms of energy and electric vehicles. There is an anticipated shortage in magnetic materials in the future, and as a result there is an urgent need to discover and design new magnetic materials. Computational magnetic material design using density functional theory is daunting because of the challenge in identifying magnetic ground states from a combinatorially large set of possibilities. Machine learning offers a path forward by enabling efficient surrogate models that can more readily enumerate these states, but there is a dearth of training data available, and what is available tends to be imbalanced with too much non-magnetic data. In this work we show that the discrete and previously tackled data imbalance that exists at the level of the magnetic ordering leads to an imbalanced continuous distribution with many zeros when the data is unraveled at the atomic magnetic moment level, which subsequently leads to models with low accuracy for magnetic properties. We mitigate this by using a two-part model framework. Our scheme is able to classify atoms into magnetic and non-magnetic with an F1 score and Matthew’s correlation coefficient (MCC) of ~91% and then to provide an implicit embedding representation that maps directly onto the magnitude of the magnetic moment with a mean absolute error of 0.1 μ B . Beyond screening for new magnetic materials, we demonstrate an additional practical use case of our scheme: the provision of good initial guesses for magnetic moments in first-principles electronic relaxations. Such initialization is shown to lead to faster convergence to configurations that lie closer to the ground state.

Computer Science↗
DOE OSTI2024

First combined tuning on transverse kinematic imbalance data with and without pion production constraints

We present the first combined tuning, using genie, of four transverse kinematic imbalance measurements of neutrino-hydrocarbon scattering, both with and without pion final states, from the T2K and MINERvA experiments. As a proof of concept, we have simultaneously tuned the initial state and final-state interaction models (SF-CFG and hA, respectively), producing a new effective model that more accurately describes the data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Data imbalance in drug response prediction: multi-objective optimization approach in deep learning setting

Abstract Drug response prediction (DRP) methods tackle the complex task of associating the effectiveness of small molecules with the specific genetic makeup of the patient. Anti-cancer DRP is a particularly challenging task requiring costly experiments as underlying pathogenic mechanisms are broad and associated with multiple genomic pathways. The scientific community has exerted significant efforts to generate public drug screening datasets, giving a path to various machine learning models that attempt to reason over complex data space of small compounds and biological characteristics of tumors. However, the data depth is still lacking compared to application domains like computer vision or natural language processing domains, limiting current learning capabilities. To combat this issue and improves the generalizability of the DRP models, we are exploring strategies that explicitly address the imbalance in the DRP datasets. We reframe the problem as a multi-objective optimization across multiple drugs to maximize deep learning model performance. We implement this approach by constructing Multi-Objective Optimization Regularized by Loss Entropy loss function and plugging it into a Deep Learning model. We demonstrate the utility of proposed drug discovery methods and make suggestions for further potential application of the work to achieve desirable outcomes in the healthcare field.

Biochemistry & Molecular Biology↗
NASA NTRS1985

Space Shuttle booster thrust imbalance analysis

An analysis of the Shuttle SRM thrust imbalance during the steady-state and tailoff portions of the boost phase of flight are presented. Results from flights STS-1 through STS-13 are included. A statistical analysis of the observed thrust imbalance data is presented. A 3 sigma thrust imbalance history versus time was generated from the observed data and is compared to the vehicle design requirements. The effect on Shuttle thrust imbalance from the use of replacement SRM segments is predicted. Comparisons of observed thrust imbalances with respect to predicted imbalances are presented for the two space shuttle flights which used replacement aft segments (STS-9 and STS-13).

Bailey, W. R.↗
DOE OSTI2024

Avian Activity Classification Using Recurrent Networks to Fuse Videos with Metadata on Imbalanced Datasets

Activity classification plays a crucial role in various real-life scenarios involving both humans and animals. There is an increasing need for precise activity classification focused on avian-solar interactions, as the usage of solar energy facilities, such as photovoltaic array power stations, has been observed to impact bird species richness, behavior, and activity. However, there has been no work to develop an automated system to monitor and classify these avian-solar interactions. All current methods rely on human observers, which is time and human resources costly and subject to errors related to searcher efficiency. With the recent success of Deep Learning models in activity classification problems, this paper develops a recurrent neural network-based model to automatically classify six avian activities around solar energy facilities. Our proposed model integrates critical feature engineering metadata with video frame data, enabling improved learning and more accurate activity classification. Furthermore, we address the challenge of data imbalance during training and demonstrate the efficacy of our model in detecting and classifying different activities within video tracks. Additionally, we analyze the saliency/backpropagation map of the trained proposed model and validate its decision-making rationale.

Avian activity classification; bidirectional LSTM;↗
DOE OSTI2024

Predicting Drug Effects from High-dimensional Asymmetric Drug Data Sets using Graph Neural Networks: A Comprehensive Analysis of Multi-target Drug Effect Prediction

Graph neural networks (GNNs) have emerged as one of the most effective Machine learning (ML) techniques for drug effect prediction from drug molecular graphs. Despite having immense potential, GNN models lack performance when using data sets that contain high dimensional asymmetrically co-occurrent drug effects as targets with complex correlations between them. Training individual learning models for each drug effect and incorporating every prediction result for a wide spectrum of drug effects is beyond practicality. Such an implication provides a testbed to address this challenge as multi-target prediction problems, aiming to predict all drug effects at a time. We develop standard and hybrid graph neural networks (GNNs)to perform two separate tasks that are multi-regression for continuous values and multi-label classification for categorical values contained in our data sets. Since this step makes the target data even more sparse and introduces asymmetric label co-occurrence, the learning of multi-label classification models becomes difficult and heavily impacts the GNN's performance. To address these challenges, we propose a new data oversampling technique to improve multi-label classification performances on all the given imbalanced molecular graph data sets. Using the technique, we improve the data imbalance ratio of the drug effects better than before while protecting the data set's integrity. Finally, we evaluate multi-label classification performance using the best-performant hybrid GNN model on all the oversampled data sets obtained from the proposed oversampling technique. These results outperform those of other ML models including GNN models when they are trained on the original data sets or oversampled data sets using MLSMOTE (a well-known oversampling technique) in all evaluation metrics precision, recall, and F1 score by a significant margin.

Bose, Avishek [ORNL]↗
DOE OSTI2025

Investigation of the Performance and Explainability Tradeoffs for Machine-Learning Models for Predictive Maintenance of Circulating Water Systems in Nuclear Power Plants

Predictive maintenance (PdM) has shown great potential for achieving substantial cost savings and enhancing the economic competitiveness of nuclear power plants (NPPs) in today's energy market. Among the different modeling approaches that exist, machine learning (ML) tools in particular have a demonstrated ability to handle high dimensional and multivariate data and to extract hidden relationships within data in industrial environments. While ML methods show great potential, their lack of explainability---especially for black-box models---is a major hurdle to their adoption. Moreover, considering the supposed trade-off between explainability and performance challenges, careful consideration must be made as to which of these quality aspects takes precedence in light of multiple modeling options, resource availability, and domain characteristics. The present work evaluates the performance of six ML models, each with a different degree of explainability, in classifying the conditions of circulating water pumps (CWPs) by utilizing sensor data from nuclear power plants. To determine the drivers behind the trade-offs presented by this array of models, this work also tests different combinations of CWP units as the training and testing data, degrees of data imbalance, and objective functions for hyperparameter tuning. It was found that black-box models tend to afford superior performance in cases where there are far more instances of one type of labeled data than of any other type. It is recommended that a guided procedure be followed for designing and delivering an ML system that is sufficiently explainable to all involved stakeholders.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS1994

Suboptimal schemes for atmospheric data assimilation based on the Kalman filter

This work is directed toward approximating the evolution of forecast error covariances for data assimilation. The performance of different algorithms based on simplification of the standard Kalman filter (KF) is studied. These are suboptimal schemes (SOSs) when compared to the KF, which is optimal for linear problems with known statistics. The SOSs considered here are several versions of optimal interpolation (OI), a scheme for height error variance advection, and a simplified KF in which the full height error covariance is advected. To employ a methodology for exact comparison among these schemes, a linear environment is maintained, in which a beta-plane shallow-water model linearized about a constant zonal flow is chosen for the test-bed dynamics. The results show that constructing dynamically balanced forecast error covariances rather than using conventional geostrophically balanced ones is essential for successful performance of any SOS. A posteriori initialization of SOSs to compensate for model - data imbalance sometimes results in poor performance. Instead, properly constructed dynamically balanced forecast error covariances eliminate the need for initialization. When the SOSs studied here make use of dynamically balanced forecast error covariances, the difference among their performances progresses naturally from conventional OI to the KF. In fact, the results suggest that even modest enhancements of OI, such as including an approximate dynamical equation for height error variances while leaving height error correlation structure homogeneous, go a long way toward achieving the performance of the KF, provided that dynamically balanced cross-covariances are constructed and that model errors are accounted for properly. The results indicate that such enhancements are necessary if unconventional data are to have a positive impact.

Todling, Ricardo↗
DOE OSTI2025

Challenges in predicting protein-protein interactions of understudied viruses: Arenavirus-human interactions

Understanding protein-protein interactions (PPIs) between viruses and host organisms is crucial for uncovering infection mechanisms and identifying potential therapeutic targets. The ability to generalize PPI predictive models across understudied viruses presents a significant challenge. In this work, we use arenavirus-human PPIs to illustrate the difficulties associated with model generalization, which are compounded by a lack of both positive and negative data. We employ a Transfer Learning approach to investigate arenavirus-human PPIs by utilizing models trained on better-studied virus-human and human-human PPIs. Additionally, we curate and assess four types of negative sampling datasets to evaluate their impact on model performance. Despite the overall high accuracies (93–99 %) and AUPRC scores (0.8–0.9) appearing promising, further analysis indicates that these performance metrics can be misleading due to data leakage, data bias, and overfitting, especially concerning under-represented viral proteins. We reveal these gaps and assess the impact of data imbalance using standard k-fold cross-validation and Independent Blind Testing with a Balanced Dataset, resulting in a drop in accuracy below 50 %. We propose a viral protein-specific evaluation framework that categorizes viral proteins into majority and minority classes based on their representation in the dataset, enabling comparison of model performance across these groups using balanced accuracies. This framework offers a more robust evaluation of model generalizability, addressing biases inherent in standard evaluation techniques and paving the way for more reliable PPI prediction models for understudied viruses.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

A segmented approach to modeling building height: Delineating high-rise and low-rise buildings for enhanced height estimation

Understanding building height is imperative to the overall study of energy efficiency, population distribution, urban morphologies, emergency response, among others. Currently, existing approaches for modeling building height at scale are hindered by two pervasive issues. First, there is no consistent approach to quantify what a high-rise building is at a macro scale, leaving researchers unable to accurately compare results across geographies and domains. Second, high-rise buildings represent a small fraction of the built environment, implying data imbalance challenges that negatively affect current approaches. This is a problem of practical relevance since information on high-rise buildings is important for studies on urban heat islands, population dynamics, and pollution dispersion. Here, we introduce a novel approach to map building height which first identifies two distinct distributions within the built environment, with one being composed of low-rise buildings and one composed of high-rise buildings. We then develop an ensemble scheme where discrete specialist models are trained for each subset of low-rise buildings and high-rise buildings to infer building height from morphology features. For experiments mapping heights of 4.85 million buildings in Japan, we show an increase of 34 % in accuracy within 3m error when compared to the current state-of-the-art when modeling high-rise buildings, which based on KNN experimentation we define as any building > 12m . Our findings show that such an ensemble framework outperforms the current state-of-the-art approaches, which is especially relevant in relation to inferring height for high-rise buildings, a prominent issue of existing approaches for mapping the built environment.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Using Machine Learning to Understand Electric and Hybrid Vehicles Ownership in Burdened and Nonburdened Communities

Transitioning to electric and hybrid vehicles (EHVs) for all communities is a pivotal step toward sustainable transportation and environmental conservation. This paper aims to understand the adoption of EHVs, focusing on burdened communities (BCs) in the United States. The EHV ownership-based analysis combines two datasets—behavioral data from the Puget Sound Regional Travel Survey integrated with BCs (Justice40) data covering transportation insecurity, environmental burden, social vulnerability, health vulnerability, and climate and disaster risk burden. After creating this unique database, descriptive analysis and modeling are used to analyze the data and predict EHV ownership in the future. Specifically, we use a new method that combines particle swarm optimization (PSO) with a stacking model named PSO-Stacking, which incorporates heterogeneous base learners of machine learning and deep learning. PSO applies a customized objective function to select the optimal hyperparameters for heterogeneous learners within the stacking model, effectively addressing challenges such as multicollinearity, data imbalance, nonlinearity, and overfitting. The proposed solution covers more accurate results than standard benchmark models for EHV ownership in BCs and non-BCs. In addition, the results of the PSO-Stacking method are explained using the local interpretable model-agnostic explanations technique. Results show a negative correlation between the BCs indicators, that is, higher transportation insecurity associated with lower EHV ownership. Furthermore, BCs have higher future climate risk scores, diesel particulate matter levels, and PM2.5 in the air than non-BCs because of higher conventional vehicle ownership. These communities are at higher risk and can benefit from electrification, EV infrastructure, and EV policies to address environmental challenges.

Aslam, Zeeshan [ORNL]↗
NASA NTRS2013

Assessing 'Dangerous Climate Change': Required Reduction of Carbon Emissions to Protect Young People, Future Generations and Nature

We assess climate impacts of global warming using ongoing observations and paleoclimate data. We use Earth's measured energy imbalance, paleoclimate data, and simple representations of the global carbon cycle and temperature to define emission reductions needed to stabilize climate and avoid potentially disastrous impacts on today's young people, future generations, and nature. A cumulative industrial-era limit of approx.500 GtC fossil fuel emissions and 100 GtC storage in the biosphere and soil would keep climate close to the Holocene range to which humanity and other species are adapted. Cumulative emissions of approx.1000 GtC, sometimes associated with 2 C global warming, would spur "slow" feedbacks and eventual warming of 3-4 C with disastrous consequences. Rapid emissions reduction is required to restore Earth's energy balance and avoid ocean heat uptake that would practically guarantee irreversible effects. Continuation of high fossil fuel emissions, given current knowledge of the consequences, would be an act of extraordinary witting intergenerational injustice. Responsible policymaking requires a rising price on carbon emissions that would preclude emissions from most remaining coal and unconventional fossil fuels and phase down emissions from conventional fossil fuels.

climate↗
NASA NTRS2004

Spitzer Orbit Determination During In-orbit Checkout Phase

The Spitzer Space Telescope was injected into heliocentric orbit on August 25, 2003 to observe and study astrophysical phenomena in the infrared range of frequencies. The initial 60 days was dedicated to Spitzer's "In-Orbit Checkout (IOC)" efforts. During this time high levels of Helium venting were used to cool down the telescope. Attitude control was done using reaction wheels, which in turn were de-saturated using cold gas Nitrogen thrusting. Dense tracking data (nearly continuous) by the Deep Space network (DSN) were used to perform orbit determination and to assess any possible venting imbalance. Only Doppler data were available for navigation. This paper deals with navigation efforts during the IOC phase. It includes Dust Cover Ejection (DCE) monitoring, orbit determination strategy validation and results and assessment of non-gravitational accelerations acting on Spitzer including that due to possible imbalance in Helium venting.

helium venting↗
DOE OSTI2024

Multivariate Testing of Sampling Techniques to Address Class Imbalance in Building Use Type Classification

This study addresses the challenges inherent in building use type classification, particularly focusing on the issue of class imbalance in the training datasets for machine learning classifiers. We comprehensively analyze the efficacy of various class-balancing sampling techniques. Employing Monte Carlo simulations and Bayesian optimization, we evaluated the performance of multiple sampling methods, including Random Oversampling, Random Undersampling, SMOTE, Borderline-SMOTE, and ADASYN, across a dataset encompassing nine southeastern coastal states of the United States. Our findings reveal that simple random over- and undersampling techniques outperform more sophisticated methods. Additionally, we show inherent value in creating an imbalance in training data to effectively train a machine learning classifier for distinguishing between residential and nonresidential buildings. This study provides valuable guidance for future research on building use type classification research and lays essential groundwork for developing attribute-rich building stock datasets.

Adams, Daniel↗
DOE OSTI2026

Localized Interactions in Neutrino Simulations

The Deep Underground Neutrino Experiment (DUNE) requires precise modeling of neutrino--nucleus interactions to achieve its neutrino-oscillation measurement goals. GENIE, the Monte Carlo event generator used by DUNE, exhibits a known discrepancy with MicroBooNE measurements of transverse kinematic imbalance (TKI): the data display a larger high-TKI tail while maintaining a peak similar to that predicted by the baseline GENIE model. Previous variations of final-state interaction (FSI) strength affected both the peak and the tail and therefore did not resolve the discrepancy. This work investigates whether inconsistencies between local and global treatments of intranuclear physics contribute to the observed mismodeling. The GENIE FSI routines were modified to use the particle position when generating nucleons, thereby introducing a local-density treatment in the hA and hN intranuclear models for their 2018 and 2025 implementations. Meson-exchange-current (MEC) localization was also tested for the hN 2018 model. Comparisons of the intranuclear scattering-center momentum and its radial dependence confirm that the localization was implemented as intended. Localization produces modest changes in the proton momentum spectrum, primarily at low momentum, but only a small change in the TKI distribution between approximately \SI{0.25}{\giga\electronvolt} and \SI{0.40}{\giga\electronvolt}. These changes are insufficient to account for the discrepancy with MicroBooNE data. Although a localized treatment improves the internal consistency of the GENIE model, the origin of the TKI discrepancy remains unresolved.

Bulla, Braden [Unlisted, US, IL]↗
NASA NTRS1985

Variation objective analyses for cyclone studies

The objectives were to: (1) develop an objective analysis technique that will maximize the information content of data available from diverse sources, with particular emphasis on the incorporation of observations from satellites with those from more traditional immersion techniques; and (2) to develop a diagnosis of the state of the synoptic scale atmosphere on a much finer scale over a much broader region than is presently possible to permit studies of the interactions and energy transfers between global, synoptic and regional scale atmospheric processes. The variational objective analysis model consists of the two horizontal momentum equations, the hydrostatic equation, and the integrated continuity equation for a dry hydrostatic atmosphere. Preliminary tests of the model with the SESMAE I data set are underway for 12 GMT 10 April 1979. At this stage of purpose of the analysis is not the diagnosis of atmospheric structures but rather the validation of the model. Model runs for rawinsonde data and with the precision modulus weights set to force most of the adjustment of the wind field to the mass field have produced 90 to 95 percent reductions in the imbalance of the initial data after only 4-cycles through the Euler-Lagrange equations. Sensitivity tests for linear stability of the 11 Euler-Lagrange equations that make up the VASP Model 1 indicate that there will be a lower limit to the scales of motion that can be resolved by this method. Linear stability criteria are violated where there is large horizontal wind shear near the upper tropospheric jet.

Achtemeier, G. L.↗
NASA NTRS2008

Assessment of Global Annual Atmospheric Energy Balance from Satellite Observations

Global atmospheric energy balance is one of the fundamental processes for the earth's climate system. This study uses currently available satellite data sets of radiative energy at the top of atmosphere (TOA) and surface and latent and sensible heat over oceans for the year 2000 to assess the global annual energy budget. Over land, surface radiation data are used to constrain assimilated results and to force the radiation, turbulent heat, and heat storage into balance due to a lack of observation-based turbulent heat flux estimations. Global annual means of the TOA net radiation obtained from both direct measurements and calculations are close to zero. The net radiative energy fluxes into the surface and the surface latent heat transported into the atmosphere are about 113 and 86 Watts per square meter, respectively. The estimated atmospheric and surface heat imbalances are about -8 ~ 9 Watts per square meter, values that are within the uncertainties of surface radiation and sea surface turbulent flux estimates and likely systematic biases in the analyzed observations. The potential significant additional absorption of solar radiation within the atmosphere suggested by previous studies does not appear to be required to balance the energy budget the spurious heat imbalances in the current data are much smaller (about half) than those obtained previously and debated at about a decade ago. Progress in surface radiation and oceanic turbulent heat flux estimations from satellite measurements significantly reduces the bias errors in the observed global energy budgets of the climate system.

Lin, Bing↗