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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 OSTI2025

Surrogate-driven design optimization with uncertainty constraints in Monte Carlo simulations

In multi-objective design tasks, the computational cost increases rapidly when high-fidelity simulations are used to evaluate objective functions. Surrogate models help mitigate this cost by approximating the simulation output, simplifying the design process. However, under high uncertainty, surrogate models trained on noisy data can produce inaccurate predictions, as their performance depends heavily on the quality of training data. This study investigates the impact of data uncertainty on two multi-objective design problems modelled using Monte Carlo transport simulations: a neutron moderator and an ion-to-neutron converter. For each, a grid search was performed using five different tally uncertainty levels to generate training data for neural network surrogate models. These models were then optimized using NSGA-III. The recovered Pareto-fronts were analyzed across uncertainty levels: in the moderator problem, normalized hypervolume dropped from 0.886 at 1.0% uncertainty to 0.748 at 10% uncertainty, while in the converter problem it remained near 0.50 for all cases. Average simulation times were also compared to evaluate the trade-off between accuracy and computational cost. Results show that the influence of simulation uncertainty is strongly problem-dependent. In the neutron moderator case, higher uncertainties led to exaggerated objective sensitivities and distorted Pareto-fronts, reducing normalized hypervolume. In contrast, the ion-to-neutron converter task was less affected—low-fidelity simulations produced results similar to those from high-fidelity data. These findings suggest that a fixed-fidelity approach is not optimal. Surrogate models can recover the Pareto-front under noisy conditions, and multi-fidelity studies help identify suitable uncertainty levels for each problem to balance efficiency and accuracy.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2024

EFIT-Prime: Probabilistic and physics-constrained reduced-order neural network model for equilibrium reconstruction in DIII-D

We introduce EFIT-Prime, a novel machine learning surrogate model for EFIT (Equilibrium FIT) that integrates probabilistic and physics-informed methodologies to overcome typical limitations associated with deterministic and ad hoc neural network architectures. EFIT-Prime utilizes a neural architecture search-based deep ensemble for robust uncertainty quantification, providing scalable and efficient neural architectures that comprehensively quantify both data and model uncertainties. Physically informed by the Grad–Shafranov equation, EFIT-Prime applies a constraint on the current density J tor and a smoothness constraint on the first derivative of the poloidal flux, ensuring physically plausible solutions. Furthermore, the spatial location of the diagnostics is explicitly incorporated in the inputs to account for their spatial correlation. Extensive evaluations demonstrate EFIT-Prime's accuracy and robustness across diverse scenarios, most notably showing good generalization on negative-triangularity discharges that were excluded from training. Timing studies indicate an ensemble inference time of 15 ms for predicting a new equilibrium, offering the possibility of plasma control in real-time, if the model is optimized for speed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Uncertainty Visualization of Critical Points of 2D Scalar Fields for Parametric and Nonparametric Probabilistic Models

This paper presents a novel end-to-end framework for closed-form computation and visualization of critical point uncertainty in 2D uncertain scalar fields. Critical points are fundamental topological descriptors used in the visualization and analysis of scalar fields. The uncertainty inherent in data (e.g., observational and experimental data, approximations in simulations, and compression), however, creates uncertainty regarding critical point positions. Uncertainty in critical point positions, therefore, cannot be ignored, given their impact on downstream data analysis tasks. Here, in this work, we study uncertainty in critical points as a function of uncertainty in data modeled with probability distributions. Although Monte Carlo (MC) sampling techniques have been used in prior studies to quantify critical point uncertainty, they are often expensive and are infrequently used in production-quality visualization software. We, therefore, propose a new end-to-end framework to address these challenges that comprises a threefold contribution. First, we derive the critical point uncertainty in closed form, which is more accurate and efficient than the conventional MC sampling methods. Specifically, we provide the closed-form and semianalytical (a mix of closed-form and MC methods) solutions for parametric (e.g., uniform, Epanechnikov) and nonparametric models (e.g., histograms) with finite support. Second, we accelerate critical point probability computations using a parallel implementation with the VTK-m library, which is platform portable. Finally, we demonstrate the integration of our implementation with the ParaView software system to demonstrate near-real-time results for real datasets.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2013

Uncertainties in Atomic Data and Their Propagation Through Spectral Models. I.

We present a method for computing uncertainties in spectral models, i.e., level populations, line emissivities, and emission line ratios, based upon the propagation of uncertainties originating from atomic data.We provide analytic expressions, in the form of linear sets of algebraic equations, for the coupled uncertainties among all levels. These equations can be solved efficiently for any set of physical conditions and uncertainties in the atomic data. We illustrate our method applied to spectral models of Oiii and Fe ii and discuss the impact of the uncertainties on atomic systems under different physical conditions. As to intrinsic uncertainties in theoretical atomic data, we propose that these uncertainties can be estimated from the dispersion in the results from various independent calculations. This technique provides excellent results for the uncertainties in A-values of forbidden transitions in [Fe ii]. Key words: atomic data - atomic processes - line: formation - methods: data analysis - molecular data - molecular processes - techniques: spectroscopic

linear sets↗

NASA NTRS2009

Using LIDAR and Quickbird Data to Model Plant Production and Quantify Uncertainties Associated with Wetland Detection and Land Cover Generalizations

Spatiotemporal data from satellite remote sensing and surface meteorology networks have made it possible to continuously monitor global plant production, and to identify global trends associated with land cover/use and climate change. Gross primary production (GPP) and net primary production (NPP) are routinely derived from the MOderate Resolution Imaging Spectroradiometer (MODIS) onboard satellites Terra and Aqua, and estimates generally agree with independent measurements at validation sites across the globe. However, the accuracy of GPP and NPP estimates in some regions may be limited by the quality of model input variables and heterogeneity at fine spatial scales. We developed new methods for deriving model inputs (i.e., land cover, leaf area, and photosynthetically active radiation absorbed by plant canopies) from airborne laser altimetry (LiDAR) and Quickbird multispectral data at resolutions ranging from about 30 m to 1 km. In addition, LiDAR-derived biomass was used as a means for computing carbon-use efficiency. Spatial variables were used with temporal data from ground-based monitoring stations to compute a six-year GPP and NPP time series for a 3600 ha study site in the Great Lakes region of North America. Model results compared favorably with independent observations from a 400 m flux tower and a process-based ecosystem model (BIOME-BGC), but only after removing vapor pressure deficit as a constraint on photosynthesis from the MODIS global algorithm. Fine resolution inputs captured more of the spatial variability, but estimates were similar to coarse-resolution data when integrated across the entire vegetation structure, composition, and conversion efficiencies were similar to upland plant communities. Plant productivity estimates were noticeably improved using LiDAR-derived variables, while uncertainties associated with land cover generalizations and wetlands in this largely forested landscape were considered less important.

Cook, Bruce D.↗

DOE OSTI2024

Identifying Bayesian optimal experiments for uncertain biochemical pathway models

Abstract Pharmacodynamic (PD) models are mathematical models of cellular reaction networks that include drug mechanisms of action. These models are useful for studying predictive therapeutic outcomes of novel drug therapies in silico. However, PD models are known to possess significant uncertainty with respect to constituent parameter data, leading to uncertainty in the model predictions. Furthermore, experimental data to calibrate these models is often limited or unavailable for novel pathways. In this study, we present a Bayesian optimal experimental design approach for improving PD model prediction accuracy. We then apply our method using simulated experimental data to account for uncertainty in hypothetical laboratory measurements. This leads to a probabilistic prediction of drug performance and a quantitative measure of which prospective laboratory experiment will optimally reduce prediction uncertainty in the PD model. The methods proposed here provide a way forward for uncertainty quantification and guided experimental design for models of novel biological pathways.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Probabilistic Programming for Transportable Source Characterization and Uncertainty Quantification of the North Korean Nuclear Tests 2006–2017

Here, we introduce a transportable technique to determine the yield and depth of burial (DOB) from seismic source spectra of underground nuclear explosions. We demonstrate this technique on the six declared North Korean nuclear tests. This approach derives source spectra in absolute units from regional phase (Pg) amplitudes by correcting the observations for geometric spreading, attenuation, and site amplification. We couple the source spectra and explosion source models with a probabilistic programming framework that integrates deep learning techniques and Bayesian modeling. This approach permits the exchange of information across various data categories to quantify both the data and model uncertainty. This technique stands out as an innovative use of broad‐area propagation models, making it transportable across various geologic settings. This method proves to be effective in scenarios with diverse and/or limited observational data, even when the source depth is unknown. We present new independent estimates of absolute yield and DOB that are consistent with the prior assessments, underscoring the potential of this method in enhancing transportable nuclear explosion monitoring capabilities.

58 GEOSCIENCES↗

NASA NTRS2015

Modelling Freshwater Resources at the Global Scale: Challenges and Prospects

Quantification of spatially and temporally resolved water flows and water storage variations for all land areas of the globe is required to assess water resources, water scarcity and flood hazards, and to understand the Earth system. This quantification is done with the help of global hydrological models (GHMs). What are the challenges and prospects in the development and application of GHMs? Seven important challenges are presented. (1) Data scarcity makes quantification of human water use difficult even though significant progress has been achieved in the last decade. (2) Uncertainty of meteorological input data strongly affects model outputs. (3) The reaction of vegetation to changing climate and CO2 concentrations is uncertain and not taken into account in most GHMs that serve to estimate climate change impacts. (4) Reasons for discrepant responses of GHMs to changing climate have yet to be identified. (5) More accurate estimates of monthly time series of water availability and use are needed to provide good indicators of water scarcity. (6) Integration of gradient-based groundwater modelling into GHMs is necessary for a better simulation of groundwater-surface water interactions and capillary rise. (7) Detection and attribution of human interference with freshwater systems by using GHMs are constrained by data of insufficient quality but also GHM uncertainty itself. Regarding prospects for progress, we propose to decrease the uncertainty of GHM output by making better use of in situ and remotely sensed observations of output variables such as river discharge or total water storage variations by multi-criteria validation, calibration or data assimilation. Finally, we present an initiative that works towards the vision of hyper resolution global hydrological modelling where GHM outputs would be provided at a 1-km resolution with reasonable accuracy.

Global hydrological model↗

NASA NTRS1985

Least squares collocation applied to local gravimetric solutions from satellite gravity gradiometry data

An autonomous spaceborne gravity gradiometer mission is being considered as a post Geopotential Research Mission project. The introduction of satellite diometry data to geodesy is expected to improve solid earth gravity models. The possibility of utilizing gradiometer data for the determination of pertinent gravimetric quantities on a local basis is explored. The analytical technique of least squares collocation is investigated for its usefulness in local solutions of this type. It is assumed, in the error analysis, that the vertical gravity gradient component of the gradient tensor is used as the raw data signal from which the corresponding reference gradients are removed to create the centered observations required in the collocation solution. The reference gradients are computed from a high degree and order geopotential model. The solution can be made in terms of mean or point gravity anomalies, height anomalies, or other useful gravimetric quantities depending on the choice of covariance types. Selected for this study were 30 x 30 foot mean gravity and height anomalies. Existing software and new software are utilized to implement the collocation technique. It was determined that satellite gradiometry data at an altitude of 200 km can be used successfully for the determination of 30 x 30 foot mean gravity anomalies to an accuracy of 9.2 mgal from this algorithm. It is shown that the resulting accuracy estimates are sensitive to gravity model coefficient uncertainties, data reduction assumptions and satellite mission parameters.

Robbins, J. W.↗

NASA NTRS1993

Thermophysical property sensitivity effects in steel solidification

The simulation of advanced solidification processes via digital computer techniques has gained widespread acceptance during the last decade or so. Models today can predict transient temperature fields, fluid flow fields, important microstructural parameters, and potential defects in castings. However, the lack of accurate thermophysical property data on important industrial alloys threatens to limit the ability of manufacturers to fully capitalize on the technology's benefits. A study of the sensitivity of one such numerical model of a steel plate casting to imposed variations in the data utilized for the thermal conductivity, specific heat, density, and heat of fusion is described. The sensitivity of the data's variability is characterized by its effects on the net solidification time of various points along the centerline of the plate casting. Recommendations for property measurements are given and the implications of data uncertainty for modelers are discussed.

Overfelt, Tony↗

NASA NTRS2000

Parameterization of Model Validating Sets for Uncertainty Bound Optimizations

Given measurement data, a nominal model and a linear fractional transformation uncertainty structure with an allowance on unknown but bounded exogenous disturbances, easily computable tests for the existence of a model validating uncertainty set are given. Under mild conditions, these tests are necessary and sufficient for the case of complex, nonrepeated, block-diagonal structure. For the more general case which includes repeated and/or real scalar uncertainties, the tests are only necessary but become sufficient if a collinearity condition is also satisfied. With the satisfaction of these tests, it is shown that a parameterization of all model validating sets of plant models is possible. The new parameterization is used as a basis for a systematic way to construct or perform uncertainty tradeoff with model validating uncertainty sets which have specific linear fractional transformation structure for use in robust control design and analysis. An illustrative example which includes a comparison of candidate model validating sets is given.

Lim, K. B.↗

NASA NTRSDate not supplied

A Gaussian Process Enhancement to Linear Parameter Varying Models

Simulation and analysis for modern engineering systems now routinely requires the merging of multiple disciplines, physical-domains, time-scales, and data sets — all at ever increasing levels. These capabilities are especially needed in the domain of Advanced Air Mobility, where rapidly emerging vehicle designs are significantly more complex, while having to be both cost-effective and safe. To meet these engineering challenges, machine learning methods are an attractive option for merging models and data across multiple areas while providing uncertainty quantification and maintaining computational efficiency. This paper examines the use of Gaussian process machine learning to generalize and enhance the commonly used class of quasi-Linear Parameter Varying models for fast full-envelope simulation while also supporting control system design and analysis with model uncertainty. Gaussian process machine learning is selected because it: can fuse multiple data sets, enables an easy trade-off between data fitting and smoothing, provides model uncertainty quantification, scales well with increasing complexity, and does not generally require starting from a large training data set. To demonstrate the benefits of the approach, a robust stability analysis with Gaussian process uncertainty is shown for a NASA reference design of an electric quad-rotor air-taxi concept vehicle with motor parameter uncertainty.

Gaussian Process↗

NASA NTRS1984

Geophysical interpretation of satellite laser ranging measurements of crustal movement in California

As determined by satellite laser ranging the rate of contraction of a 900 kilometer baseline between sites located near Quincy in northern California and San Diego in southern California is about 61 to 65 mm/yr with a formal uncertainty of about 10 mm/yr. The measured changes in baseline length are a manifestation of the relative motion between the North America and Pacific tectonic plates. This long baseline result is compared to measurements made by more conventional means on shorter baselines. Additional information based on seismicity, geology, and theoretical modelling is also analyzed. Deformation lying within a few tens of kilometers about the major faults in southern California accounts for most, but not all of the observed motion. Further motion is attributable to a broader scale deformation in southern California. Data suggesting crustal movements north of the Garlock fault, in and near the southern Sierra Nevada and local motion at an observatory are also critically reviewed. The best estimates of overall motion indicated by ground observations lie between 40 and 60 mm/yr. This lies within one or two standard deviations of that deduced by satellite ranging but the possibility of some unresolved deficit cannot be dismissed. The long time scale RM2 plate tectonic model of Minster and Jordan predicts a contraction between 47 and 53 mm/yr depending on the extension rate of the Basin and Range. Thus the ground based observations, satellite laser ranging (SLR) results, and RM2 rates differ at about the 10 mm/yr level and are consistent with one another within the data and model uncertainties.

Cohen, S. C.↗

DOE OSTI2025

Data and scripts from: “Denoising autoencoder for reconstructing sensor observation data and predicting evapotranspiration: noisy and missing values repair and uncertainty quantification”

This data package includes data and scripts from the manuscript “Denoising autoencoder for reconstructing sensor observation data and predicting evapotranspiration: noisy and missing values repair and uncertainty quantification”.The study addressed common challenges faced in environmental sensing and modeling, including uncertain input data, missing sensor observations, and high-dimensional datasets with interrelated but redundant variables. Point-scaled meteorological and soil sensor observations were perturbed with noises and missing values, and denoising autoencoder (DAE) neural networks were developed to reconstruct the perturbed data and further predict evapotranspiration. This study concluded that (1) the reconstruction quality of each variable depends on its cross-correlation and alignment to the underlying data structure, (2) uncertainties from the models were overall stronger than those from the data corruption, and (3) there was a tradeoff between reducing bias and reducing variance when evaluating the uncertainty of the machine learning models.This package includes:(1) Four ipython scripts (.ipynb): “DAE_train.ipynb” trains and evaluates DAE neural networks, “DAE_predict.ipynb” makes predictions from the trained DAE models, “ET_train.ipynb” trains and evaluates ET prediction neural networks, and “ET_predict.ipynb” makes predictions from trained ET models.(2) One python file (.py): “methods.py” includes all user-defined functions and python codes used in the ipython scripts.(3) A “sub_models” folder that includes five trained DAE neural networks (in pytorch format, .pt), which could be used to ingest input data before being fed to the downstream ET models in ‘ET_train.ipynb” or ‘ET_predict.ipynb’.(4) Two data files (.csv). Daily meteorological, vegetation, and soil data is in “df_data.csv”, where “df_meta.csv” contains the location and time information of “df_data.csv”. Each row (index) in “df_meta.csv” corresponds to each row in “df_data.csv”. These data files are formatted to follow the data structure requirements and be directly used in the ipython scripts, and they have been shuffled chronologically to train machine learning models. The meteorological and soil data was collected using point sensors between 2019-2023 at(4.a) Three shrub-dominated field sites in East River, Colorado (named “ph1”, “ph2” and “sg5” in “df_meta.csv”, where “ph1” and “ph2” were located at PumpHouse Hillslopes, and “sg5” was at Snodgrass Mountain meadow) and(4.b) One outdoor, mesoscale, and herbaceous-dominated experiment in Berkeley, California (named “tb” in “df_meta.csv”, short for Smartsoils Testbed at Lawrence Berkeley National Lab).- See "df_data_dd.csv" and "df_meta_dd.csv" for variable descriptions and the Methods section for additional data processing steps. See "flmd.csv" and "README.txt" for brief file descriptions.- All ipython scripts and python files are written in and require PYTHON language software.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2019

Global Evolution of Solar Magnetic Fields and Prediction of Solar Activity Cycles

Prediction of solar activity cycles is challenging because the physical processes inside the Sun involve a broad range of multiscale dynamics that no model can reproduce, and the available observations are highly limited and cover mostly surface layers. Helioseismology makes it possible to probe solar dynamics in the convective zone, but variations in the differential rotation and meridional circulation are currently available for only two solar activity cycles. It has been demonstrated that sunspot observations, which cover over 400 years, can be used to calibrate the Parker-Kleeorin-Ruzmaikin model and that the Ensemble Kalman Filter (EnKF) method can be used to link the model magnetic fields to sunspot observations to make reliable predictions of a following cycle. However, for more accurate predictions, it is necessary to use actual observations of the solar magnetic fields, which are available for only four solar cycles. This raises the question of how limitations in observational data and model uncertainties affect predictive capabilities and implies the need for the development of new forecast methodologies and validation criteria. In this presentation, I will discuss the influence of the limited number of available observations on the accuracy of EnKF estimates of solar cycle parameters.

Kitiashvili, Irina N.↗

NASA NTRS2023

Advances in Aircraft System Identification at NASA Langley Research Center

Advances in aircraft system identification at NASA Langley Research Center are discussed. The relevant time period includes the years since the last summary paper of this kind, which was published in the Journal of Aircraft in 2005. Research advances were achieved in flight test experiment design, frequency-domain modeling, real-time autonomous global modeling, rapid simulation development and updating, dynamic modeling in turbulence, flight data corrections, model uncertainty characterization, and aeroelastic modeling using distributed sensing. Possible future developments in the field are identified.

Aircraft system identification↗

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↗

NASA NTRS2012

Assessing Confidence in Pliocene Sea Surface Temperatures to Evaluate Predictive Models

In light of mounting empirical evidence that planetary warming is well underway, the climate research community looks to palaeoclimate research for a ground-truthing measure with which to test the accuracy of future climate simulations. Model experiments that attempt to simulate climates of the past serve to identify both similarities and differences between two climate states and, when compared with simulations run by other models and with geological data, to identify model-specific biases. Uncertainties associated with both the data and the models must be considered in such an exercise. The most recent period of sustained global warmth similar to what is projected for the near future occurred about 3.33.0 million years ago, during the Pliocene epoch. Here, we present Pliocene sea surface temperature data, newly characterized in terms of level of confidence, along with initial experimental results from four climate models. We conclude that, in terms of sea surface temperature, models are in good agreement with estimates of Pliocene sea surface temperature in most regions except the North Atlantic. Our analysis indicates that the discrepancy between the Pliocene proxy data and model simulations in the mid-latitudes of the North Atlantic, where models underestimate warming shown by our highest-confidence data, may provide a new perspective and insight into the predictive abilities of these models in simulating a past warm interval in Earth history.This is important because the Pliocene has a number of parallels to present predictions of late twenty-first century climate.

simulation↗