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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 sources NASA NTRS DOE OSTI

DOE OSTI2024

Addressing bias in bagging and boosting regression models

As artificial intelligence (AI) becomes widespread, there is increasing attention on investigating bias in machine learning (ML) models. Previous research concentrated on classification problems, with little emphasis on regression models. This paper presents an easy-to-apply and effective methodology for mitigating bias in bagging and boosting regression models, that is also applicable to any model trained through minimizing a differentiable loss function. Our methodology measures bias rigorously and extends the ML model's loss function with a regularization term to penalize high correlations between model errors and protected attributes. We applied our approach to three popular tree-based ensemble models: a random forest model (RF), a gradient-boosted model (GBT), and an extreme gradient boosting model (XGBoost). We implemented our methodology on a case study for predicting road-level traffic volume, where RF, GBT, and XGBoost models were shown to have high accuracy. Despite high accuracy, the ML models were shown to perform poorly on roads in minority-populated areas. Our bias mitigation approach reduced minority-related bias by over 50%.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

Enhancing dimensionality prediction in hybrid metal halides via feature engineering and class-imbalance mitigation

We present a machine learning (ML) framework for predicting the structural dimensionality of hybrid metal halides (HMHs), including organic-inorganic perovskites, using a combination of chemically-informed feature engineering and advanced class-imbalance handling techniques. This study is motivated by the small and highly imbalanced nature of experimentally available HMH datasets, which limits the applicability and reliability of conventional ML approaches. The dataset, consisting of 494 HMH structures, is highly imbalanced across dimensionality classes (0D, 1D, 2D, 3D), posing significant challenges to predictive modeling. To mitigate this limitation, the dataset was augmented to 1336 samples using the synthetic minority oversampling technique, enabling improved learning of underrepresented dimensionality classes while preserving chemically meaningful feature relationships. We developed interaction-based descriptors designed to capture coupled steric and polarity effects relevant to dimensionality prediction, which are not readily captured by standard single-parameter or composition-only descriptors. These descriptors are integrated into a multi-stage workflow combining feature selection, ensemble stacking, and performance optimization. Our approach significantly improves F1-scores for underrepresented classes, achieving robust cross-validation performance across all dimensionalities. This work demonstrates a generalizable strategy for extracting reliable and interpretable structure–dimensionality relationships from limited experimental data, enabling pre-synthesis screening of organic cations and providing a practical blueprint for small-data ML in hybrid materials systems.

36 MATERIALS SCIENCE↗

NASA NTRS2024

Predictability of the Minimum Sea Ice Extent from Winter Fram Strait Ice Area Export: Model vs Observations

Observations show predictive skill of the minimum sea ice extent (Min SIE) from late winter anomalous off-shore ice drift along the Eurasian coastline – leading to local ice thickness anomalies at the onset of the melt season – a signal then amplified by the ice-albedo feedback. We assess whether the observed seasonal predictability of September sea ice extent (Sept SIE) from Fram Strait Ice Area Export (FSIAE, a proxy for Eurasian coastal divergence) is present in Global Climate Model (GCM) large ensembles, namely the CESM2-LE, GISS-E2.1-G, FLOR-LE, CNRM-CM6-1, and CanESM5. All models show distinct periods where winter FSIAE anomalies are negatively correlated with the May sea ice thickness (May SIT) anomalies along the Eurasian coastline, and the following Sept Arctic SIE, as in observations. Counter-intuitively, several models show occasional periods where winter FSIAE anomalies are positively correlated with the following Sept SIE anomalies when the mean ice thickness is large or late in the simulation when the sea ice is thin, and/or when internal variability increases. More importantly, periods with weak correlation between FSIAE and the Sept SIE dominate, suggesting that summer melt processes dominate over late winter preconditioning and May SIT anomalies. In general, we find that the coupling between the FSIAE and ice thickness anomalies along the Eurasian coastline is an ubiquitous feature of GCMs and that the relationship with the following Sept SIE is dependent on the mean Arctic sea ice thickness.

off-shore ice drift↗

NASA NTRS2019

Near Real-Time Sub/Seasonal Prediction of Aerosol and Air Quality at the NASA Global Modeling and Assimilation Office

Version 2 of the coupled modeling and analysis system used to produce near real time subseasonal to seasonal forecasts was released almost two years ago by the NASA/Goddard Global Modeling and Assimilation Office. The model runs at approximately 1/2 degree globally in the atmosphere and ocean, contains a realistic description of the cryosphere, and includes an interactive aerosol model. The data assimilation used to produce initial conditions is weakly coupled, in which the atmosphere-only assimilated state is coupled to an ocean data assimilation system using a Local Ensemble Transform Kalman Filter. Results of aerosol-derived air quality (Particulate Matter) from an extensive series of retrospective forecasts will be shown, with particular focus on the continental United States and eastern Asia. In addition, under some circumstances, the interactive aerosol is shown to improve seasonal time scale prediction skill. Plans for a future version of the system with predicted biomass burning from fires will also be discussed.

Molod, Andrea↗

DOE OSTI2026

Rational design of heterogeneous single-site catalysts via surface organometallic chemistry

Single-site heterogeneous catalysts offer an attractive route to unite the molecular precision of homogeneous catalysis with the durability and practical advantages of solids. Surface organometallic chemistry (SOMC) provides a particularly powerful strategy for this purpose by grafting molecular precursors onto tailored surfaces and converting support functionalities into ligand environments for isolated metal centers. As a result, SOMC brings the language and logic of coordination chemistry to heterogeneous catalysis, where the support becomes an integral part of the active site coordination sphere. This Review surveys recent progress in the rational design of SOMC-derived single-site catalysts, with emphasis on synthetic routes, post synthetic transformations, and the deliberate tuning of catalytic behavior through metal-support interactions. Discussions are made on how support identity, hydroxyl topology, acidity, and redox activity shape the geometry, electronic structure, and oxidation state of supported metal sites, as well as how these factors determine activity, selectivity, and stability. We also examine a central limitation of these systems: despite their molecularly informed design, supported single sites often exist as structurally distributed ensembles rather than uniform species, particularly on amorphous supports. This site heterogeneity, along with catalyst dynamics under operating conditions, remains a major barrier to definitive structure-activity relationships. Therefore, emerging approaches that combine advanced characterization, first-principles modeling, ensemble kinetics, and machine learning to resolve active-site structure and guide catalyst development are highlighted. Together, these advances position SOMC as a versatile coordination chemistry framework for the predictive design of heterogeneous catalysts with well-defined molecularly tailored active sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Vegetation responses to air dryness amplify future land surface warming

Temperature exerts a first-order control on vegetation photosynthesis and transpiration. Yet most studies investigating temperature impacts on plants rely on near-surface air temperature, rather than canopy temperature—the temperature plants actually experience. Because canopy temperature directly regulates ecosystem function, it provides a more accurate measure of vegetation–climate interactions. Combining Earth System Model (ESM) simulations and satellite observations in a dual emergent constraint, here we show that canopy temperature is projected to increase substantially more than air temperature (~0.11-degrees more or a 16% increase in their difference) over the 21st century. The ESM ensemble median fails to capture these stronger increases in the majority of vegetated regions. We find that the largest projected increases in the difference between canopy and air temperature are predicted to occur in regions where elevating moisture stress—particularly rising vapor pressure deficit—increasingly constrains vegetation growth and transpiration. This implies that future warming will impose stronger constraints on plant function than currently estimated. Relying on air temperature alone will therefore lead to systematic underestimation of temperature effects on photosynthesis, vegetation growth, and the land carbon sink. Accurate representation of canopy temperature in ESMs is thus essential to improve projections of ecosystem responses and feedbacks to climate change.

Green, Julia K↗

DOE OSTI2022

MISPR : an open-source package for high-throughput multiscale molecular simulations

Computational tools provide a unique opportunity to study and design optimal materials by enhancing our ability to comprehend the connections between their atomistic structure and functional properties. However, designing materials with tailored functionalities is complicated due to the necessity to integrate various computational-chemistry software (not necessarily compatible with one another), the heterogeneous nature of the generated data, and the need to explore vast chemical and parameter spaces. The latter is especially important to avoid bias in scattered data points-based models and derive statistical trends only accessible by systematic datasets. Here, we introduce a robust high-throughput multi-scale computational infrastructure coined MISPR (Materials Informatics for Structure–Property Relationships) that seamlessly integrates classical molecular dynamics (MD) simulations with density functional theory (DFT). By enabling high-performance data analytics and coupling between different methods and scales, MISPR addresses critical challenges arising from the needs of automated workflow management and data provenance recording. The major features of MISPR include automated DFT and MD simulations, error handling, derivation of molecular and ensemble properties, and creation of output databases that organize results from individual calculations to enable reproducibility and transparency. In this work, we describe fully automated DFT workflows implemented in MISPR to compute various properties such as nuclear magnetic resonance chemical shift, binding energy, bond dissociation energy, and redox potential with support for multiple methods such as electron transfer and proton-coupled electron transfer reactions. The infrastructure also enables the characterization of large-scale ensemble properties by providing MD workflows that calculate a wide range of structural and dynamical properties in liquid solutions. MISPR employs the methodologies of materials informatics to facilitate understanding and prediction of phenomenological structure–property relationships, which are crucial to designing novel optimal materials for numerous scientific applications and engineering technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Peatland fires in Alaska will double by the end of the century

During recent summers, warm and dry conditions have increased the occurrence of wildfires and potentially peat-fires across Alaska. Limitations in resolving the fine-scale distribution of peatlands and climate observations have constrained our ability to accurately predict peat-fire dynamics. Using a new high-resolution peatland map of Alaska, we evaluated the climate and environmental controls of past and future peat-fire activity. Ensemble machine learning models identified reduced soil moisture, higher temperatures, and evapotranspiration as key predictors of annual total burned peatland area (tenfold CV R 2 = 0.62, RMSE = 221.1 km 2 ). By the end of the twenty-first century, models forced with climate datasets from representative concentration pathways (RCPs) 4.5, 6.0, and 8.5 emission scenarios project a statewide doubling of burned peatlands (increasing 61–121%), with regional increases ranging from 25–165% in polar, 61–95% in boreal, and 102–106% in maritime ecoregions. These projections indicate that wildfires will progressively encroach further into organic-rich moist and wet peaty soils, potentially amplifying soil carbon release across Alaska.

climate-change ecology↗

DOE OSTI2026

Renormalized quark masses using gradient flow

We propose a new and simple method for determining the renormalized quark masses from lattice simulations. Renormalized quark masses are an important input to many phenomenological applications, including searching and modeling physics beyond the Standard Model. The nonperturbative renormalization is performed using gradient flow combined with the short-flow-time expansion that is improved by renormalization group (RG) running to match to the $\overline{MS}$ scheme. Implementing the RG running perturbatively, we demonstrate this method works reliably at least up to the charm-quark mass and exhibits an easily attainable “windowing condition.” Using RBC/UKQCD’s (2+1)-flavor Shamir domain-wall fermion ensembles with Iwasaki gauge action, we find 𝑚 $\overline{MS}$ 𝑠⁡ (𝜇 = 2 GeV) = 89⁢(3) MeV and 𝑚 $\overline{MS}$ 𝑐 ⁡(𝜇 = 3 GeV) = 972⁢(16) MeV. These results predict the scale-independent ratio 𝑚 𝑐 /𝑚 𝑠 = 12.1⁢(4). Generalization to other observables is possible, providing an efficient approach to determine nonperturbatively renormalized fermionic observables like form factors or bag parameters from lattice simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1988

The design and performance of a real-time self excited vocoder

This paper is concerned with a generic class of predictive speech coders that includes the newly proposed Self Excited Vocoder (SEV) and the well known Code-Excited Linear Predictive Coder (CELPC). All members of this class form an excitation sequence for a linear predictive model filter using the same general model for the excitation signal. The general excitation model is based on a block coding technique where each sequence is drawn from an ensemble of sequences. This paper reports on two developments related to this general model. The first development is a new type of excitation ensemble that can in general be populated by many different types of sequences. The second development is a means of populating this new type of ensemble based on a vector quantizer design procedure using a new distortion measure.

Rose, Richard C.↗

NASA NTRS2011

Effect of Cross-Correlation on Geomagnetic Forecast Accuracies

Surface geomagnetic observation can determine up to degree L = 14 time-varying spherical harmonic coefficients of the poloidal magnetic field. Assimilation of these coefficients to numerical dynamo simulation could help us understand better the dynamical processes in the Earth's outer core, and to provide more accurate forecast of geomagnetic secular variations (SV). In our previous assimilation studies, only the poloidal magnetic field in the core is corrected by the observations in the analysis. Unobservable core state variables (the toroidal magnetic field and the core velocity field) are corrected via the dynamical equations of the geodynamo. Our assimilation experiments show that the assimilated core state converges near the CMB, implying that the dynamo state is strongly constrained by surface geomagnetic observations, and is pulled closer to the truth by the data. We are now carrying out an ensemble of assimilation runs with 1000 years of geomagnetic and archeo/paleo magnetic record. In these runs the cross correlation between the toroidal and the poloidal magnetic fields is incorporated into the analysis. This correlation is derived from the physical boundary conditions of the toroidal field at the core-mantle boundary (CMB). The assimilation results are then compared with those of the ensemble runs without the cross-correlation, aiming at understanding two fundamental issues: the effect of the crosscorrelation on (1) the convergence of the core state, and (2) the SV prediction accuracies. The constrained dynamo solutions will provide valuable insights on interpreting the observed SV, e.g. the near-equator magnetic flux patches, the core-mantle interactions, and possibly other geodynamic observables.

Kuang, Weijia↗

NASA NTRS2016

Application of Aviation Turbulence Information to Air-Traffic Management (ATM): Chapter - 24

Unexpected turbulence especially in the upper troposphere and lower stratosphere where cabin crews and passengers in cruising aircraft are likely to unbuckle causes in-flight injuries, structural damage, and flight delay. Therefore, turbulence information can be used to improve safety while pursuing efficiency in Air-Traffic Management (ATM). In this chapter, simple modeling of aircraft trajectories combined with wind and turbulence predictions can suggest the optimal solution of flight plans that minimizes both total flight time (e.g., fuel consumption) and potential encounters of turbulence from departure to arrival airports. Also, probabilistic ensemble turbulence forecasts are applied to suggest an optimal strategic and tactical ATM route planning in a given weather and turbulence condition in the United States which are evaluated against in situ Eddy Dissipation Rate observations from commercial aircraft. Finally, variations of long-haul trans-Oceanic flight routes and their turbulence potentials are investigated using a global reanalysis data to understand how the upper-level large-scale flow patterns can affect the long-term ATM planning through the changes of winds and turbulence conditions.

Wind Optimal↗

NASA NTRSDate not supplied

Impact of GPM-retrieved surface meteorology condition on simulations of two winter storms during ICE-POP 2018

Led by the KMA as a component of the WMO's World Weather Research Program (WWRP) Research and Development and Forecast Demonstration Projects (RDP/FDP). Taken place during the Winter Olympics (February-March) of 2018. Goals of ICE-POP: To improve understanding on severe weathers (snowfalls, visibility, rapid wind changes and gusts,) over complex terrain; To improve the predictability of nowcasting and very-short range forecasting with a few kilometer horizontal resolution - Development of NWP-based nowcasting, multi-scale data assimilation and time-lagged ensemble for VSRF, and radar reflectivity and visibility data assimilation; To improve verification for high resolution model considering complex terrain.

Xuanli Li↗

NASA NTRS2018

Sub-Seasonal Forecasting of the Stratospheric Wave Events, Sudden Stratospheric Warmings, and Their Influence on the Troposphere

Stratospheric wave events and major sudden stratospheric warming (SSW) events are well captured in high-resolution global forecasts out to 10 days. Tropospheric influences of SSW include statistically significant shifts in the storm tracks and associated surface temperature and precipitation pattern changes. Since these events can in turn influence the troposphere on time scales of 30-60 days the ability to predict these events and the subsequent long-term response on time scales beyond 10 days is of interest. Here we examine the prediction of stratospheric wave events and their evolution using the NASA GMAO (Global Modeling and Assimilation Office) Sub-Seasonal to Seasonal (S2S) system. This is a recently released subseasonal to seasonal forecast system, GEOS-S2S version 2.1. Compared to GMAO's previous system, the new version runs at higher atmospheric resolution (approximately 1/2 degree globally), contains a substantially improved model of the cryosphere, includes additional interactive aerosol model components, and the ocean data assimilation system has been replaced with a Local Ensemble Transform Kalman Filter. Results are based on a comprehensive series of hindcasts starting from the year 2000. They show that while the S2S system is not as accurate at 10 days in forecasting major SSW events as the NASA GMAO Forward Processing system, it can usefully predict stratospheric anomalies out to 20 days and the subsequent stratospheric/tropospheric evolution beyond 30 days.

Coy, L.↗

NASA NTRS1996

Comparison of the Performance of Noise Metrics as Predictions of the Annoyance of Stage 2 and Stage 3 Aircraft Overflights

Thirty audiometrically screened test participants judged the relative annoyance of two comparison (variable level) and thirty-four standard (fixed level) signals in an adaptive paired comparison psychoacoustic study. The signal ensemble included both FAR Part 36 Stage 2 and 3 aircraft overflights, as well as synthesized aircraft noise signatures and other non-aircraft signals. All test signals were presented for judgment as heard indoors, in the presence of continuous background noise, under free-field listening conditions in an anechoic chamber. Analyses of the performance of 30 noise metrics as predictors of these annoyance judgments confirmed that the more complex metrics were generally more accurate and precise predictors than the simpler methods. EPNL was somewhat less accurate and precise as a predictor of the annoyance judgments than a duration-adjusted variant of Zwicker's Loudness Level.

Pearsons, Karl S.↗

DOE OSTI2025

Ensemble cure kinetics network (ECK-Net): A method to derive cure kinetics of thermosetting resin

This paper introduces an Ensemble Cure Kinetics Network (ECK-Net), a neural network (NN)–based framework for modeling the cure kinetics of thermosetting resins within a phenomenological context. ECK-Net replaces traditional analytic models, which require extensive chemical insight and multiple isothermal/non-isothermal experiments, with a data-driven surrogate that maps nonlinear relationships between temperature, degree of cure, and reaction rate from differential scanning calorimetry data. The proposed approach predicts input-dependent kinetic coefficients of a generalized nth-order reaction equation rather than reaction rates directly, enabling a single unified model to represent various epoxy systems without relying on iso-conversional analysis or predefined functional forms. To ensure robustness, multiple independently trained networks under different random initializations are blended through an ensemble strategy, effectively mitigating the stochastic variability inherent to neural networks. The framework is validated using experimental datasets from multiple resin systems, including aerospace-grade materials (Toray 3900-2, Cycom 5320-1, and Hexcel 8552) and a windmill-grade resin (RIMR 035c). The model accurately reproduces the temporal evolution of the degree of cure under manufacturers’ recommended cure cycles across all tested resins systems, yielding Pearson’s correlation coefficients of 0.992, 0.994, 0.993, 0.997, respectively. To demonstrate process-level applicability, the trained network was implemented within the Abaqus environment to simulate out-of-autoclave (OOA) curing process of the CFRP panel composed of Toray T830H-6K/3900-2D prepreg. The simulation results showed excellent agreement with experimental temperature response (maximum peak temperature, simulation: 189.6 °C, experiment: 188.5 °C) and the final degree of cure (simulation: 0.948, experiment: 0.960 ± 0.013), confirming ECK-Net’s capability as a reliable alternative to conventional cure kinetics modeling methods.

Composite curing↗

DOE OSTI2024

PreMevE‐MEO: Predicting Ultra‐Relativistic Electrons Using Observations From GPS Satellites

Abstract Ultra‐relativistic electrons with energies greater than or equal to two megaelectron‐volt (MeV) pose a major radiation threat to spaceborne electronics, and thus specifying those highly energetic electrons has a significant meaning to space weather communities. Here we report the latest progress in developing our predictive model for MeV electrons in the outer radiation belt. The new version, primarily driven by electron measurements made along medium‐Earth‐orbits (MEO), is called PREdictive MEV Electron (PreMevE)‐MEO model that nowcasts ultra‐relativistic electron flux distributions across the whole outer belt. Model inputs include >2 MeV electron fluxes observed in MEOs by a fleet of GPS satellites as well as electrons measured by one Los Alamos satellite in the geosynchronous orbit. We developed an innovative Sparse Multi‐Inputs Latent Ensemble NETwork (SmileNet) which combines convolutional neural networks with transformers, and we used long‐term in situ electron data from NASA's Van Allen Probes mission to train, validate, optimize, and test the model. It is shown that PreMevE‐MEO can provide hourly nowcasts with high model performance efficiency and high correlation with observations. This prototype PreMevE‐MEO model demonstrates the feasibility of making high‐fidelity predictions driven by observations from longstanding space infrastructure in MEO, thus has great potential of growing into an invaluable space weather operational warning tool.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Aircraft-based inversions quantify the importance of wetlands and livestock for Upper Midwest methane emissions

Abstract. We apply airborne measurements across three seasons (summer, winter and spring 2017–2018) in a multi-inversion framework to quantify methane emissions from the US Corn Belt and Upper Midwest, a key agricultural and wetland source region. Combing our seasonal results with prior fall values we find that wetlands are the largest regional methane source (32 %, 20 [16–23] Gg/d), while livestock (enteric/manure; 25 %, 15 [14–17] Gg/d) are the largest anthropogenic source. Natural gas/petroleum, waste/landfills, and coal mines collectively make up the remainder. Optimized fluxes improve model agreement with independent datasets within and beyond the study timeframe. Inversions reveal coherent and seasonally dependent spatial errors in the WetCHARTs ensemble mean wetland emissions, with an underestimate for the Prairie Pothole region but an overestimate for Great Lakes coastal wetlands. Wetland extent and emission temperature dependence have the largest influence on prediction accuracy; better representation of coupled soil temperature–hydrology effects is therefore needed. Our optimized regional livestock emissions agree well with the Gridded EPA estimates during spring (to within 7 %) but are ∼ 25 % higher during summer and winter. Spatial analysis further shows good top-down and bottom-up agreement for beef facilities (with mainly enteric emissions) but larger (∼ 30 %) seasonal discrepancies for dairies and hog farms (with > 40 % manure emissions). Findings thus support bottom-up enteric emission estimates but suggest errors for manure; we propose that the latter reflects inadequate treatment of management factors including field application. Overall, our results confirm the importance of intensive animal agriculture for regional methane emissions, implying substantial mitigation opportunities through improved management.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗