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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Reweighting configurations generated by transferable, machine learned models for protein sidechain backmapping

Multiscale modeling requires the linking of models at different levels of detail, with the goal of gaining accelerations from lower fidelity models while recovering fine details from higher resolution models. Communication across resolutions is particularly important in modeling soft matter, where tight couplings exist between molecular-level details and mesoscale structures. While multiscale modeling of biomolecules has become a critical component in exploring their structure and self-assembly, backmapping from coarse-grained to fine-grained, or atomistic, representations presents a challenge, despite recent advances through machine learning. A major hurdle, especially for strategies utilizing machine learning, is that backmappings can only approximately recover the atomistic ensemble of interest. We demonstrate conditions for which backmapped configurations may be reweighted to exactly recover the desired atomistic ensemble. By training separate decoding models for each sidechain type, we develop an algorithm based on normalizing flows and geometric algebra attention to autoregressively propose backmapped configurations for any protein sequence. Critical for reweighting with modern protein force fields, our trained models include all hydrogen atoms in the backmapping and make probabilities associated with atomistic configurations directly accessible. We also demonstrate, however, that reweighting is extremely challenging despite state-of-the-art performance on recently developed metrics and generation of configurations with low energies in atomistic protein force fields. Through detailed analysis of configurational weights, we show that machine-learned backmappings must not only generate configurations with reasonable energies, but also correctly assign relative probabilities under the generative model. These are broadly important considerations in generative modeling of atomistic molecular configurations.

Monroe, Jacob I. [Univ. of Arkansas, Fayetteville,↗
NASA NTRS2001

Do nonlinearities play a significant role in short term, beat-to-beat variability?

Numerous studies of short-term beat-to-beat variability in cardiovascular signals have not resolved the debate about the completeness of linear analysis techniques. This aim of this paper is to evaluate further the role of nonlinearities in short-term, beat-to-beat variability. We compared linear autoregressive moving average (ARMA) and nonlinear neural network (NN) models for predicting instantaneous heart rate (HR) and mean arterial blood pressure (BP) from past HR and BP. To evaluate these models, we used HR and BP time series from the MIMIC database. Experimental results indicate that NN-based nonlinearities do not play a significant role and suggest that ARMA linear analysis techniques provide adequate characterization of the system dynamics responsible for generating short-term, beat-to-beat variability.

NASA Discipline Cardiopulmonary↗
DOE OSTI2024

Comparison of MeshGraphNet Techniques for Subsurface Behavior Prediction during CO2 Sequestration

Carbon sequestration is a vital part of the effort to mitigate anthropogenic climate change. Previously, we have shown that Graph Neural Networks (GNNs) provide the ability to extract meaningful insights during prediction of subsurface behavior in carbon storage projects. However, these models have struggled with long-term prediction accuracy due to error accumulation caused by autoregressive prediction. This research leverages the Illinois Basin – Decatur Project (IBDP) dataset to examine strategies for minimizing loss over time in a MeshGraphNet GNN model to improve reliability of predictions while minimizing inferencing time.

Holcomb, Paul↗
NASA NTRS1991

Total ozone trends deduced from Nimbus 7 TOMS data

The Total Ozone Mapping Spectrometer (TOMS) on the Nimbus 7 satellite has been measuring the total column amount of ozone over the globe for more than 11 years. Recent improvements in the data analysis have led to a technique for determining and removing drift in the calibration such that the data at the end of the record are precise to + or - 1.3 percent (2-sigma) relative to the data at the beginning of the record. A statistical model, including terms for seasonal variation, linear trend, quasi-biennial oscillation, solar cycle and second-order autoregressive noise has been fit to the TOMS time series of total ozone data. The linear trend obtained when this statistical model is fit to the TOMS data averaged between 65 N and 65 S latitudes is -0.26 + or - 0.14 percent/year or -3 percent over the 11.6 year time period from November 1978 to May 1990. The trend is near zero (0.0002 + or - 0.2 percent/year) at the equator and increases toward both poles.

Stolarski, Richard S.↗
DOE OSTI2024

Toward Improving the Generation Quality of Autoregressive Slot VAEs

Unconditional scene inference and generation are challenging to learn jointly with a single compositional model. Despite encouraging progress on models that extract object-centric representations (“slots”) from images, unconditional generation of scenes from slots has received less attention. This is primarily because learning the multiobject relations necessary to imagine coherent scenes is difficult. We hypothesize that most existing slot-based models have a limited ability to learn object correlations. We propose two improvements that strengthen object correlation learning. The first is to condition the slots on a global, scene-level variable that captures higher-order correlations between slots. Second, we address the fundamental lack of a canonical order for objects in images by proposing to learn a consistent order to use for the autoregressive generation of scene objects. Specifically, we train an autoregressive slot prior to sequentially generate scene objects following a learned order. Ordered slot inference entails first estimating a randomly ordered set of slots using existing approaches for extracting slots from images, then aligning those slots to ordered slots generated autoregressively with the slot prior. Our experiments across three multiobject environments demonstrate clear gains in unconditional scene generation quality. Detailed ablation studies are also provided that validate the two proposed improvements.

MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Short–Term Forecasting of Wind Gusts at Airports Across CONUS Using Machine Learning

Short–term forecasting of wind gusts, particularly those of higher intensity, is of great societal importance but is challenging due to the presence of multiple gust generation mechanisms. Wind gust observations from eight high–passenger–volume airports across the continental United States (CONUS) are summarized and used to develop predictive models of wind gust occurrence and magnitude. These short–term (same hour) forecast models are built using multiple logistic and linear regression, as well as artificial neural networks (ANNs) of varying complexity. A suite of 19 upper–air predictors drawn from the ERA5 reanalysis and an autoregressive (AR) term are used. Stepwise procedures instruct predictor selection, and resampling is used to quantify model stability. All models are developed separately for the warm (April–September) and cold (October–March) seasons. Results show that ANNs of 3–5 hidden layers (HLs) generally exhibit higher hit rates than logistic regression models and also improve skill with respect to wind gust magnitudes. However, deeper networks with more HLs increase false alarm rates in occurrence models and mean absolute error in magnitude models due to model overfitting. For model skill, inclusion of the AR term is critical while the majority of the remaining skill derives from wind speeds and lapse rates. A predictive ceiling is also clearly demonstrated, particularly for the strong and damaging gust magnitudes, which appears to be partially due to ERA5 predictor characteristics and the presence of mixed wind climates.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A physics-constrained neural ordinary differential equations approach for robust learning of stiff chemical kinetics

The high computational cost associated with solving for detailed chemistry poses a significant challenge for predictive computational fluid dynamics (CFD) simulations of turbulent reacting flows. While deep learning techniques have been explored to develop faster surrogate models, they often fail to integrate reliably with CFD solvers. This instability arises because traditional deep learning approaches optimize for training error without ensuring compatibility with ordinary differential equation (ODE) solvers, resulting in accumulation of errors over time. Recently, neuralODE (NODE) based approaches have been shown to be a promising technique to emulate and accelerate detailed chemistry computations. Here, in the present work, we extend this NODE framework for stiff chemical kinetics by incorporating mass conservation constraints directly into the loss function during training. This ensures that the total mass as well as the individual elemental species masses are conserved in an a-posteriori manner. Proof-of-concept studies are performed with the novel physics-constrained NODE (PC-NODE) approach for homogeneous autoignition of hydrogen-air mixture over a range of composition and thermodynamic conditions. It is demonstrated that the PC-NODE framework not only improves the physical consistency of the resulting data-driven model with respect to mass conservation criteria, but also improves training efficiency. PC-NODE is shown to achieve 2–100× speedup relative to the hydrogen-air detailed chemical mechanism depending on the type of the ODE solver (implicit or explicit) used during autoregressive inference tests. Lastly, a-posteriori studies are performed wherein the trained PC-NODE model is coupled with a CFD solver. It is shown that higher accuracy is achieved with PC-NODE relative to the purely data-driven NODE approach. Moreover, PC-NODE also exhibits robustness and generalizability to unseen initial conditions from within (interpolative capability) as well as outside (extrapolative capability) the training regime.

computational combustion↗
DOE OSTI2024

Streamlining Ocean Dynamics Modeling with Fourier Neural Operators: A Multiobjective Hyperparameter and Architecture Optimization Approach

Training an effective deep learning model to learn ocean processes involves careful choices of various hyperparameters. We leverage DeepHyper’s advanced search algorithms for multiobjective optimization, streamlining the development of neural networks tailored for ocean modeling. The focus is on optimizing Fourier neural operators (FNOs), a data-driven model capable of simulating complex ocean behaviors. Selecting the correct model and tuning the hyperparameters are challenging tasks, requiring much effort to ensure model accuracy. DeepHyper allows efficient exploration of hyperparameters associated with data preprocessing, FNO architecture-related hyperparameters, and various model training strategies. We aim to obtain an optimal set of hyperparameters leading to the most performant model. Moreover, on top of the commonly used mean squared error for model training, we propose adopting the negative anomaly correlation coefficient as the additional loss term to improve model performance and investigate the potential trade-off between the two terms. The numerical experiments show that the optimal set of hyperparameters enhanced model performance in single timestepping forecasting and greatly exceeded the baseline configuration in the autoregressive rollout for long-horizon forecasting up to 30 days. Utilizing DeepHyper, we demonstrate an approach to enhance the use of FNO in ocean dynamics forecasting, offering a scalable solution with improved precision.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Neural Scaling Laws for Jet Generation

Recently observed empirical scaling laws describe the performance of foundation-type models as three independent key quantities -- dataset size, compute, and model parameters -- are modified. Extracting these scaling laws informs the training of large complex models for which the tuning of hyperparameters in traditional ways is not feasible. This work for the first time explores if scaling laws can also be observed for the task of particle jet generation -- both relevant as a pre-training objective for foundation models and as in-situ simulation by itself. We indeed replicate the key logarithmic scaling law behavior for model-size scaling. Beyond studying the next token prediction validation loss of the generative model, we also study the sliced Wasserstein distance of five physical quantities that are not immediately available to the model during training. Our study shows that this quantity is monotonically related to the next token prediction validation loss, meaning that this loss is indeed a good proxy for the physics performance. For the scaling with dataset size and compute, we observe substantially weaker scaling behavior of both the loss and the sliced Wasserstein distance. We analyze this behavior by introducing the concept of a learnable window, and argue that autoregressive next token prediction on jet constituents exhibits comparatively rapid saturation relative to language-model studies. We discuss possible origins of this behavior, including the stochastic nature of QCD radiation and differences between generative and supervised learning tasks in collider physics.

Amram, Oz [Fermilab]↗
DOE OSTI2021

Accelerating phase-field-based microstructure evolution predictions via surrogate models trained by machine learning methods

Abstract The phase-field method is a powerful and versatile computational approach for modeling the evolution of microstructures and associated properties for a wide variety of physical, chemical, and biological systems. However, existing high-fidelity phase-field models are inherently computationally expensive, requiring high-performance computing resources and sophisticated numerical integration schemes to achieve a useful degree of accuracy. In this paper, we present a computationally inexpensive, accurate, data-driven surrogate model that directly learns the microstructural evolution of targeted systems by combining phase-field and history-dependent machine-learning techniques. We integrate a statistically representative, low-dimensional description of the microstructure, obtained directly from phase-field simulations, with either a time-series multivariate adaptive regression splines autoregressive algorithm or a long short-term memory neural network. The neural-network-trained surrogate model shows the best performance and accurately predicts the nonlinear microstructure evolution of a two-phase mixture during spinodal decomposition in seconds, without the need for “on-the-fly” solutions of the phase-field equations of motion. We also show that the predictions from our machine-learned surrogate model can be fed directly as an input into a classical high-fidelity phase-field model in order to accelerate the high-fidelity phase-field simulations by leaping in time. Such machine-learned phase-field framework opens a promising path forward to use accelerated phase-field simulations for discovering, understanding, and predicting processing–microstructure–performance relationships.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Detection of target distance in the presence of an interfering reflection using a frequency-stepped double side-band suppressed carrier microwave radar system

A technique for detecting the distance to a highly reflective target in the presence of an interesting reflection using a frequency-stepped double-sideband suppressed carrier (DSBSC) microwave-millimeter-wave radar system is analytically derived. The main result of the analysis shows that the measured group delays produced by the DSBSC system possess a periodicity inversely proportional to the difference between the time delays to the target and interferer, independent of the signal-to-interference ratio (SIR). Simulation results are presented in the context of electron plasma density range estimation using a block diagram communications CAD tool. A unique and accurate plasma model is introduced. A high-resolution spectral estimation technique based on an autoregressive time series analysis is applied to the measured group delays, and it is shown that accurate target distance estimates may be obtained, independent of SIR.

Ybarra, Gary A.↗
DOE OSTI2023

AutoTG: Reinforcement Learning-Based Symbolic Optimization for AI-Assisted Power Converter Design

Power converters are pervasive in modern electronic component design. They can be found in all electronic devices from household appliances and cellphone chargers to vehicles. Currently, designing new circuit topologies is hard because it requires human expertise based on experience and is difficult to automate. However, artificial-intelligence-assisted design can significantly facilitate the development of new power converters and/or improve the final result. Intelligently designed highly efficient power converters can have a significant effect on many important attributes, such as power efficiency, layout size, cost, heat dissemination, energy requirements, etc. We propose Autonomous Topology Generator (AutoTG), a reinforcement-learning-based framework that generates power converter topology candidates based on user specifications, optimized for user preferences. By modeling power converter design as a symbolic optimization problem, we sequentially sample components in an autoregressive manner until new topologies are formed, providing both the topology specification and the sizing (magnitude of each component parameter) of the proposed power converter. Here, we provide an empirical evaluation and show that AutoTG is able to generate varied high-efficiency topologies within component restrictions based on user input and show that previously unknown topologies can be found for further evaluation.

(AI)-based design↗
NASA NTRS1995

Interdecadal Variations in the Alaska Gyre

Climatic dynamic topography variations in the Alaska gyre during the period 1968-1990 are described with an objective analysis of more than 12000 STD and XBT stations, and COADS wind stress data Interannual the dynamic height and SST variations were correlated and were consistent with recently described large-scale climatic shifts in the North Pacific. The gyre was centered more to the east, circulation appeared stronger, and SST was lower during the early to mid-1970s than during the 1980s. The Aleutian low (NP and PNA indices) intensified during the interim, but the response did not appear as a gyre spinup. Instead, the associated wind stress anomalies forced a slowly varying dynamic height anomaly across the eastern and northern part of the gyre through Ekman convergence, which had the effect of displacing the gyre's low somewhat to the WSW in the 1980s. The wind curl spectrum was white, and the slow oceanic response was modeled as stochastic-forced climate variability with a simple first-order Markov autoregression process. Forcing was assumed to be Ekman pumping of the pycnocline, and the damping coefficient was estimated from the data to be approx. 1 yr. A hindcast with observed winds gave estimated dynamic height patterns similar to those observed, with a canonical correlation of 0.79 at 99% confidence. This response was weak in the western half of the gyre, where slow baroclinic variability may have been influenced by long Rossby wave propagation. A simple autoregression simulation using artificial white noise forcing shows the evolution of decadal variations similar in nature to those observed. This result, along with the low frequency correlation between dynamic height and SST, suggests that the upper-ocean climatic variability in this region is primarily wind forced.

Lagerloef, Gary S.E.↗
DOE OSTI2020

A Time Series Sustainability Assessment of a Partial Energy Portfolio Transition

Energy portfolios are overwhelmingly dependent on fossil fuel resources that perpetuate the consequences associated with climate change. Therefore, it is imperative to transition to more renewable alternatives to limit further harm to the environment. This study presents a univariate time series prediction model that evaluates sustainability outcomes of partial energy transitions. Future electricity generation at the state-level is predicted using exponential smoothing and autoregressive integrated moving average (ARIMA). The best prediction results are then used as an input for a sustainability assessment of a proposed transition by calculating carbon, water, land, and cost footprints. Missouri, USA was selected as a model testbed due to its dependence on coal. Of the time series methods, ARIMA exhibited the best performance and was used to predict annual electricity generation over a 10-year period. The proposed transition consisted of a one-percent annual decrease of coal’s portfolio share to be replaced with an equal share of solar and wind supply. The sustainability outcomes of the transition demonstrate decreases in carbon and water footprints but increases in land and cost footprints. Decision makers can use the results presented here to better inform strategic provisioning of critical resources in the context of proposed energy transitions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
NASA NTRS1981

Parameter estimation of large flexible aerospace structures with application to the control of the Maypole Deployable Reflector

Systems such as the Maypole deployable reflector have a distributed parameter nature. The flexible column and hoop structure and the circular antenna of 30-100 meter diameter which it supports are described by partial, rather than ordinary, differential equations. Progress completed in reduced order modelling andd controller design and digital parameter estimation and control is summarized. Topics covered include depolyment and on-orbit operation; quasi-static (steady state) operation; dynamic distributed parameter system; autoregressive moving average identification; frequency domain procedures; direct or implicit active control; adaptive observers; parameter estimation using a linear reinforcement learning factor; feedback control; and reduced order modeling for nonlinear systems.

Balas, M. J.↗
DOE OSTI2022

Technical note: Using long short-term memory models to fill data gaps in hydrological monitoring networks

Abstract. Quantifying the spatiotemporal dynamics in subsurface hydrological flows over a long time window usually employs a network of monitoring wells. However, such observations are often spatially sparse with potential temporal gaps due to poor quality or instrument failure. In this study, we explore the ability of recurrent neural networks to fill gaps in a spatially distributed time-series dataset. We use a well network that monitors the dynamic and heterogeneous hydrologic exchanges between the Columbia River and its adjacent groundwater aquifer at the U.S. Department of Energy's Hanford site. This 10-year-long dataset contains hourly temperature, specific conductance, and groundwater table elevation measurements from 42 wells with gaps of various lengths. We employ a long short-term memory (LSTM) model to capture the temporal variations in the observed system behaviors needed for gap filling. The performance of the LSTM-based gap-filling method was evaluated against a traditional autoregressive integrated moving average (ARIMA) method in terms of error statistics and accuracy in capturing the temporal patterns of river corridor wells with various dynamics signatures. Our study demonstrates that the ARIMA models yield better average error statistics, although they tend to have larger errors during time windows with abrupt changes or high-frequency (daily and subdaily) variations. The LSTM-based models excel in capturing both high-frequency and low-frequency (monthly and seasonal) dynamics. However, the inclusion of high-frequency fluctuations may also lead to overly dynamic predictions in time windows that lack such fluctuations. The LSTM can take advantage of the spatial information from neighboring wells to improve the gap-filling accuracy, especially for long gaps in system states that vary at subdaily scales. While LSTM models require substantial training data and have limited extrapolation power beyond the conditions represented in the training data, they afford great flexibility to account for the spatial correlations, temporal correlations, and nonlinearity in data without a priori assumptions. Thus, LSTMs provide effective alternatives to fill in data gaps in spatially distributed time-series observations characterized by multiple dominant frequencies of variability, which are essential for advancing our understanding of dynamic complex systems.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1987

The application of time series models to cloud field morphology analysis

A modeling method for the quantitative description of remotely sensed cloud field images is presented. A two-dimensional texture modeling scheme based on one-dimensional time series procedures is adopted for this purpose. The time series procedure used is the seasonal autoregressive, moving average (ARMA) process in Box and Jenkins. Cloud field properties such as directionality, clustering and cloud coverage can be retrieved by this method. It has been demonstrated that a cloud field image can be quantitatively defined by a small set of parameters and synthesized surrogates can be reconstructed from these model parameters. This method enables cloud climatology to be studied quantitatively.

Chin, Roland T.↗
DOE OSTI2025

Simulation-Based Inference for Neutrino Interaction Model Tuning

This project demonstrates, for the first time, the application of simulation-based inference (SBI) techniques to tune neutrino–nucleus interaction models. Using a mock dataset based on the MicroBooNE tuning of the GENIE event generator, our approach employs a Neural Posterior Estimator (NPE) with Masked Autoregressive Flows (MAF) to infer the posterior distributions of key GENIE parameters directly from simulated histograms. The workflow provides a scalable and amortized framework for performing likelihood-free inference in high-dimensional parameter spaces, offering a pathway to more efficient and uncertainty-aware model tuning for next-generation neutrino experiments such as DUNE and SBND.

Tame-Narvaez, KarlaMaria [Fermi National Accelerat↗