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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Data-driven modeling and control of an X-ray bimorph adaptive mirror

Adaptive X-ray mirrors are being adopted on high-coherent-flux synchrotron and X-ray free-electron laser beamlines where dynamic phase control and aberration compensation are necessary to preserve wavefront quality from source to sample, yet challenging to achieve. Additional difficulties arise from the inability to continuously probe the wavefront in this context, which demands methods of control that require little to no feedback. In this work, a data-driven approach to the control of adaptive X-ray optics with piezo-bimorph actuators is demonstrated. This approach approximates the non-linear system dynamics with a discrete-time model using random mirror shapes and interferometric measurements as training data. For mirrors of this type, prior states and voltage inputs affect the shape-change trajectory, and therefore must be included in the model. Without the need for assumed physical models of the mirror's behavior, the generality of the neural network structure accommodates drift, creep and hysteresis, and enables a control algorithm that achieves shape control and stability below 2 nm RMS. Using a prototype mirror and ex situ metrology, it is shown that the accuracy of our trained model enables open-loop shape control across a diverse set of states and that the control algorithm achieves shape error magnitudes that fall within diffraction-limited performance.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Super Resolution for Renewable Energy Resource Data With Wind From Reanalysis Data (Sup3rWind) and Application to Ukraine [Slides]

In this work we present a novel deep learning-based downscaling method, using generative adversarial networks (GANs), for generating high-resolution wind resource data from ECMWF Reanalysis v5 data (ERA5). We show that by training a GAN model on ERA5, as opposed to coarsened high-resolution data, we achieve results that are competitive with conventional dynamical downscaling. This GAN-based downscaling method additionally reduces computational costs over dynamical downscaling by two orders of magnitude. All GANs are trained on data sampled from CONUS, selected to provide a diverse sampling of terrain conditions, and validated on observational data along with data held out from training. This cross-validation shows low error and high correlations with observations and excellent agreement with hold out data across physical distributions. Our approach is finally used to downscale 30km hourly ERA5 to 2-km 5-minute wind data, for January 2000 through December 2023, at multiple hub heights, over Ukraine, Moldova, and part of Romania. Comparisons against observational data from Meteorological Assimilation Data Ingest System (MADIS) and multiple wind farms show the same level of performance as for CONUS validation. This 24 year data record is the first member of the "super resolution for renewable energy resource data with wind from reanalysis data" dataset (Sup3rWind).

17 WIND ENERGY↗
DOE OSTI2024

Destabilizing high-capacity high entropy hydrides via earth abundant substitutions: From predictions to experimental validation

The vast chemical space of high entropy alloys (HEAs) makes trial-and-error experimental approaches for materials discovery intractable and often necessitates data-driven and/or first principles computational insights to successfully target materials with desired properties. In the context of materials discovery for hydrogen storage applications, a theoretical prediction-experimental validation approach can vastly accelerate the search for substitution strategies to destabilize high-capacity hydrides based on benchmark HEAs, e.g. TiVNbCr alloys. Here, in this study, machine learning predictions, corroborated by density functional theory calculations, predict substantial hydride destabilization with increasing substitution of earth-abundant Fe content in the (TiVNb) 75 Cr 25-x Fe x system. The as-prepared alloys crystallize in a single-phase bcc lattice for limited Fe content x < 7, while larger Fe content favors the formation of a secondary C14 Laves phase intermetallic. Short range order for alloys with x < 7 can be well described by a random distribution of atoms within the bcc lattice without lattice distortion. Hydrogen absorption experiments performed on selected alloys validate the predicted thermodynamic destabilization of the corresponding fcc hydrides and demonstrate promising lifecycle performance through reversible absorption/desorption. This demonstrates the potential of computationally expedited hydride discovery and points to further opportunities for optimizing bcc alloy ↔ fcc hydrides for practical hydrogen storage applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prediction of carbon nanostructure mechanical properties and the role of defects using machine learning

Graphene-based nanostructures hold immense potential as strong and lightweight materials, however, their mechanical properties such as modulus and strength are difficult to fully exploit due to challenges in atomic-scale engineering. This study presents a database of over 2,000 pristine and defective nanoscale CNT bundles and other graphitic assemblies, inspired by microscopy, with associated stress–strain curves from reactive molecular dynamics (MD) simulations using the reactive INTERFACE force field (IFF-R). These 3D structures, containing up to 80,000 atoms, enable detailed analyses of structure-stiffness-failure relationships. By leveraging the database and physics- and chemistry-informed machine learning (ML), accurate predictions of elastic moduli and tensile strength are demonstrated at speeds 1,000 to 10,000 times faster than efficient MD simulations. Hierarchical Graph Neural Networks with Spatial Information (HS-GNNs) are introduced, which integrate chemistry knowledge. HS-GNNs as well as extreme gradient boosted trees (XGBoost) achieve forecasts of mechanical properties of arbitrary carbon nanostructures with only 3 to 6% mean relative error. The reliability equals experimental accuracy and is up to 20 times higher than other ML methods. Predictions maintain 8 to 18% accuracy for large CNT bundles, CNT junctions, and carbon fiber cross-sections outside the training distribution. The physics- and chemistry-informed HS-GNN works remarkably well for data outside the training range while XGBoost works well with limited training data inside the training range. The carbon nanostructure database is designed for integration with multimodal experimental and simulation data, scalable beyond 100 nm size, and extendable to chemically similar compounds and broader property ranges. The ML approaches have potential for applications in structural materials, nanoelectronics, and carbon-based catalysts.

Winetrout, Jordan J.↗
DOE OSTI2022

Model-Form Epistemic Uncertainty Quantification for Modeling with Differential Equations: Application to Epidemiology

Modeling real-world phenomena to any degree of accuracy is a challenge that the scientific research community has navigated since its foundation. Lack of information and limited computational and observational resources necessitate modeling assumptions which, when invalid, lead to model-form error (MFE). The work reported herein explored a novel method to represent model-form uncertainty (MFU) that combines Bayesian statistics with the emerging field of universal differential equations (UDEs). The fundamental principle behind UDEs is simple: use known equational forms that govern a dynamical system when you have them; then incorporate data-driven approaches – in this case neural networks (NNs) – embedded within the governing equations to learn the interacting terms that were underrepresented. Utilizing epidemiology as our motivating exemplar, this report will highlight the challenges of modeling novel infectious diseases while introducing ways to incorporate NN approximations to MFE. Prior to embarking on a Bayesian calibration, we first explored methods to augment the standard (non-Bayesian) UDE training procedure to account for uncertainty and increase robustness of training. In addition, it is often the case that uncertainty in observations is significant; this may be due to randomness or lack of precision in the measurement process. This uncertainty typically manifests as “noisy” observations which deviate from a true underlying signal. To account for such variability, the NN approximation to MFE is endowed with a probabilistic representation and is updated using available observational data in a Bayesian framework. By representing the MFU explicitly and deploying an embedded, data-driven model, this approach enables an agile, expressive, and interpretable method for representing MFU. In this report we will provide evidence that Bayesian UDEs show promise as a novel framework for any science-based, data-driven MFU representation; while emphasizing that significant advances must be made in the calibration of Bayesian NNs to ensure a robust calibration procedure.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Enhancing Data Quality Monitoring at CMS with Interactive Visualization Tools and Automated Reference Run Selection

Current data quality monitoring (DQM) tools at CMS offer granularity limited to per-run analysis. Consequently, issues manifesting at the per-lumisection level can go unnoticed or, even if detectable, often lead to the classification of the whole run as bad, resulting in unnecessary data loss. Additionally, shifters have to evaluate a large set of monitoring elements during their long shifts, increasing the probability of human errors or overlooked problems. In this contribution, we present ongoing work on the development of tools that will provide shifters with an accessible, granularity-enhanced view of DQM data through interactive and dynamic visualizations. Furthermore, we introduce a reference run selection tool currently under development, which will automate the selection based on data-taking conditions and will offer a curated set of training data for machine learning models that will be used for the partial automation of the offline data certification process. These endeavors will be integrated into the DIALS website, enabling enhancements in data certification accuracy and improving the accessibility of DQM at CMS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Flexible Pilot Jobs Framework for Distributed High Throughput Computing

Experimental particle physics has been at the forefront of analyzing the world’s largest datasets for decades. The high-energy physics (HEP) community was among the first to develop suitable software and computing tools for this purpose. GlideinWMS is a Glidein-based workload management system whose purpose is to provide experiments like CMS at CERN, DUNE at Fermilab, and others, a way to access and efficiently use vast amounts of computing resources. This system wants to provide a simple way to submit jobs to a set of computing resources, that will be provided to users behind the scenes. Glideins are the pilot jobs executed on the worker nodes at the grid sites, performing operations such as hardware detection, environment setup, and error handling. After all these operations, they will launch the actual user job. Many grid sites are supported, such as shared clusters, Google CE, and AWS. My internship aimed to design and code a flexible pilot jobs framework that will replace the one used by GlideinWMS, developing a modular and flexible skeleton of the Glidein and adding further functionalities. My project also focused on the application of machine learning techniques as support to this management system.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Passband Signal Detection at the Edge

Algorithms for radio frequency (RF) spectrum awareness need to be compatible with edge hardware to be practical for many applications. We developed a signal detection and classification model for the ZCU111 RF System-on-a-Chip (RFSoC) that operates on the fast Fourier transform of passband RF data. The system can detect and classify multiple signals of interest and display the predictions in real-time. The model consists of a modified ConvNeXt backbone and YOLOv3 head to operate on the Deep Learning Processing Unit on the RFSoC. We gathered datasets for training and testing by using a software defined radio to transmit example signals of Wi-Fi 802.11 b/g, Wi-Fi 802.11 n, FM Radio, LTE and LTE-M. By leveraging multiple inputs on the RFSoC frontend, the datasets span up to 4 GHz of bandwidth. The models showed high performance in classification accuracy, center frequency error, bandwidth error, and detection accuracy for both single and multi-signal datasets.

42 ENGINEERING↗
DOE OSTI2026

Citizen science coupled with machine learning to quantify green-blue infrastructure cooling potential in Maricopa County, Arizona

Here, this study investigates the spatiotemporal cooling performance of green and blue infrastructure (GBI) in the Dobson Ranch urban neighborhood in Phoenix, Arizona. We leveraged citizen science near-surface (2 m) air temperature (Tair) measurements to train a highly accurate Tair predicting LightGBM machine learning model (R 2 : 0.986, MAE: 0.251 °C, RMSE: 0.585 °C). On June 16, 2024, the park area exhibited approximately 1 °C cooling effect (relative to the neighborhood mean) during both day and night. In contrast, the nearby artificial lake exhibited a stronger cooling effect of 2.4 °C during the day but a slight warming of 0.3 °C at night. At 00:00, locations 50 m downwind of the park were 0.3 °C warmer than the park, while locations 50 m upwind were 0.8 °C warmer. At 11:00, we observed that the downwind area is 0.8 °C cooler and the upwind area is 0.6 °C warmer—at the same 50 m distances relative to the park. We also observed 1 °C cooler and warmer effects respectively at the same 50 m downwind and upwind locations at 19:00 on June 17, 2024. Our data-driven analysis highlights potential limitations of car-traverse measurements, showing that failure to account for temporal variations during the traverse can lead to overestimation of Tair at night and underestimation during the day. Our analysis also showed only a weak correlation (coefficient: 0.48) between Landsat-derived land surface temperature (LST) and model predicted Tair at the time of the local Landsat overpass (∼11.00). This highlights the potential error of relying solely on LST for human thermal exposure analysis—particularly within the heterogenous built-environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Lightweight and effective tensor sensitivity for atomistic neural networks

Atomistic machine learning focuses on the creation of models that obey fundamental symmetries of atomistic configurations, such as permutation, translation, and rotation invariances. In many of these schemes, translation and rotation invariance are achieved by building on scalar invariants, e.g., distances between atom pairs. There is growing interest in molecular representations that work internally with higher rank rotational tensors, e.g., vector displacements between atoms, and tensor products thereof. Here, we present a framework for extending the Hierarchically Interacting Particle Neural Network (HIP-NN) with Tensor Sensitivity information (HIP-NN-TS) from each local atomic environment. Crucially, the method employs a weight tying strategy that allows direct incorporation of many-body information while adding very few model parameters. We show that HIP-NN-TS is more accurate than HIP-NN, with negligible increase in parameter count, for several datasets and network sizes. As the dataset becomes more complex, tensor sensitivities provide greater improvements to model accuracy. In particular, HIP-NN-TS achieves a record mean absolute error of 0.927 $\frac{\text{kcal}}{\text{mol}}$ for conformational energy variation on the challenging COMP6 benchmark, which includes a broad set of organic molecules. We also compare the computational performance of HIP-NN-TS to HIP-NN and other models in the literature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Improved loss functions for machine-learned atomic potentials

Machine learning (ML) has become an invaluable tool across a wide array of domains in science as researchers find new ways to leverage its predictive power. This is especially true in chemistry, where ML is used to fit chemical properties or desirable attributes to the local structure of molecules and materials. In the pursuit of greater accuracy, it is relatively simple to increase the size or complexity of such models, although this often requires simultaneously seeking larger datasets in order to both fit and interpret the larger number of parameters. However, it is equally important to assess the quality and relative importance of the data and how these factors impact the training process. We, therefore, investigate the impact of using different loss functions for training neural network potentials (NNPs), as the loss function defines the error and parameter gradients used to train the NNP. In particular, we test the mean-squared error and Huber loss functions and, using insight from these functions, derive a new loss function based on the Asinh function, which yields significant improvement in the accuracy and generality of NNPs. We show that by discounting/minimizing errors and anomalies in the optimization process, both the Huber and Asinh loss functions improve the training of NNPs, leading to a final potential with a greater effective dimensionality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

When and why PINNs fail to train: A neural tangent kernel perspective

Physics-informed neural networks (PINNs) have lately received great attention thanks to their flexibility in tackling a wide range of forward and inverse problems involving partial differential equations. However, despite their noticeable empirical success, little is known about how such constrained neural networks behave during their training via gradient descent. More importantly, even less is known about why such models sometimes fail to train at all. Here in this work, we aim to investigate these questions through the lens of the Neural Tangent Kernel (NTK); a kernel that captures the behavior of fully-connected neural networks in the infinite width limit during training via gradient descent. Specifically, we derive the NTK of PINNs and prove that, under appropriate conditions, it converges to a deterministic kernel that stays constant during training in the infinite-width limit. This allows us to analyze the training dynamics of PINNs through the lens of their limiting NTK and find a remarkable discrepancy in the convergence rate of the different loss components contributing to the total training error. To address this fundamental pathology, we propose a novel gradient descent algorithm that utilizes the eigenvalues of the NTK to adaptively calibrate the convergence rate of the total training error. Finally, we perform a series of numerical experiments to verify the correctness of our theory and the practical effectiveness of the proposed algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Artificial intelligence-driven approaches for materials design and discovery

Materials design is an important component of modern science and technology, yet traditional approaches rely heavily on trial and error and can be inefficient. Computational techniques, enhanced by modern artificial intelligence, have reshaped the landscape of designing new materials. Among these approaches, inverse design has shown great promise in designing materials that meet specific property requirements. Here, in this Review, we present key computational advances in materials design over the past few decades. We follow the evolution of relevant materials design techniques, from high-throughput forward machine learning methods and evolutionary algorithms, to advanced artificial intelligence strategies such as reinforcement learning and deep generative models. We highlight the paradigm shift from conventional screening approaches to inverse generation driven by deep generative models. Finally, we discuss current challenges and future perspectives of materials inverse design. This Review may serve as a brief guide to the approaches, progress and outlook of designing future functional materials with technological relevance.

computational methods↗
DOE OSTI2024

Comparing Designed Training Sets to Optimize Multivariate Regression Models for Pr, Nd, and Nitric Acid Using Spectrophotometry

Chemometric regression models were developed for the quantification of praseodymium (Pr, 0–1000 µg/mL), neodymium (Nd, 0–1000 µg/mL), and nitric acid (HNO 3 , 0.1–5 M) using spectrophotometry. Designed calibration sets were composed of 20 samples each: 10 model points and 10 lack-of-fit (LOF) points. The D-optimal designs effectively minimized the number of samples required to build models, and each design resulted in similar prediction performance, suggesting that statistical design of experiments can provide a reliable framework for selecting training set samples in three-variable systems. Partial least squares regression (PLSR) models were validated against a one-factor-at-a-time validation set composed of 125 samples (three variables, five levels). The top PLS-1 models resulted in average percent root mean square error of prediction error values of 3.5%, 1.7%, and 1.2% for Pr(III), Nd(III), and HNO 3 , respectively. Power set augmentations of the model and LOF samples were investigated to optimize the number of training set samples. PLSR models built using just required model points (10) had similar predictive capabilities as models including the LOF points (20) but with fewer samples. The number of validation samples was also varied systematically to learn how many samples are needed to validate regression models. This work addresses long-standing questions in the field of chemometrics to help make this approach amenable to the near-real-time quantification of hazardous species in remote settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Synthesis of ARM User Facility Surface Rainfall Datasets to Construct a Best Estimate Value Added Product (PrecipBE)

Surface precipitation measurements are essential for Earth system model (ESM) evaluation and understanding cloud processes. An ever-growing need for robust, temporally evolving, and easy-to-use statistical datasets provides motivation for a baseline ground-based precipitation properties data product. The U.S. Department of Energy Atmospheric Radiation Measurement (ARM) user facility operates an extensive suite of precipitation instruments with various sensitivities and operating mechanisms, which render the decision of which instrument to use based on one or more fixed thresholds challenging and prone to errors and bias. Using a long-term instrument inter-comparison from a unique per-precipitation event perspective, rather than instantaneous sample comparison, we demonstrate that ARM rainfall-measuring instruments are generally consistent with each other at the statistical level. Inter-instrument deviations at the single event level can be large, especially for specific rainfall event properties such as maximum precipitation rates. A machine-learning (ML) analysis using a random forest regressor indicates that in some cases, depending on instrument, local site climatology, and/or specific deployment configuration, certain atmospheric state variables influence the measured quantities in an unpredictable manner. Thus, a-priori weighting of different instruments does not necessarily lead to more accurate and less biased synthesis of instrument data. These results motivate the design of the ARM precipitation best-estimate (PrecipBE) value-added product, which incorporates all valid precipitation data while considering data quality and other instrument limitations. PrecipBE consists of time series and tabular statistics datasets in an easy-to-use and insightful per-precipitation event format. It provides a large set of precipitation event properties supplemented with ancillary data from ARM datasets that correspond to the detected precipitation events. We describe the PrecipBE algorithm and demonstrate its use via the examination of a single-day output as well as a long-term trend analysis of precipitation events at the ARM Southern Great Plains (SGP) site, covering more than 30 years of data. The trend analysis tentatively suggests a long-term temporal tendency for mainly shorter and less intense precipitation events at the SGP site, but a long-term increase in annual rainfall by more than 36 mm (5 %) per decade. This rainfall trend is catalyzed primarily by more extreme event properties of relatively rare, intense precipitation events, with event total and 1 min maximum precipitation rate at a 1 year timeframe increasing up to 5 mm and 9 mm h −1 (several percent) per decade, respectively. While the currently available PrecipBE datasets (at https://adc.arm.gov/discovery/, last access: 8 December 2025) cover rainfall from multiple ARM deployments up to March 2025, PrecipBE is planned to be expanded to include solid-phase precipitation and will soon become an operational product with a several-day lag from real-time. We invite the ARM user community to leverage this new product and welcome user feedback to further enhance the dataset.

Silber, Israel [Pacific Northwest National Laborat↗
DOE OSTI2025

Modeling MTS pyrolysis and SiC deposition kinetics using principal component analysis and neural networks

Accurate chemical kinetics modeling is crucial for improving the efficiency of chemical processing and synthesis of ceramic matrix composites. Detailed kinetic models are computationally expensive due to the large number of transported chemical species, while the simplified physics-based models, such as single-step global mechanisms, are efficient but often overlook key chemical intermediates and pathways. Recent deep learning approaches promise accurate and cost-effective models. Yet, they require additional closures for the transported nonlinear latent variables, complicating integration with existing solvers. In this work, we develop a hybrid linear—nonlinear reduced model for silicon carbide deposition from methyltrichlorosilane precursor by combining principal component analysis (PCA) and autoencoder (AE) neural network (NN) approaches. PCA is used to identify a smaller set of linear transport variables, enabling direct reuse of conventional transport solvers. NNs then reconstruct the full chemical state from these reduced variables. We demonstrate the method on a chemical vapor deposition reactor—comprising a gas-phase pyrolysis plug flow reactor and a heterogeneous surface reactor—over a wide range of temperatures, pressures, and residence times. Our PCA–AE model achieves high accuracy with only five transported scalars, achieving an eightfold cost reduction compared to detailed mechanisms, in both a priori (using data from the test set only) and a posteriori (coupled with a differential equation solver). In conclusion, notable errors arise primarily near training domain boundaries and for long residence times, indicating the need for domain shift indicators and better long-horizon predictions in future reduced chemistry model development.

autoencoder neural networks↗
DOE OSTI2025

Advancing stream temperature prediction with a generalizable large-sample framework across CONUS river reaches

Accurately predicting stream temperature in ungauged basins remains a critical challenge for water resource management, thermoelectric power plant cooling, and ecosystem conservation. Large-sample machine learning models trained on hundreds of well-monitored river basins have shown remarkable performance; however, such models have yet to be developed solely using forcing data that can be readily extracted to simulate stream temperatures anywhere in the contiguous United States (CONUS). In this study, we present a scalable, large-sample deep learning framework using Long Short-Term Memory (LSTM) networks to simulate daily stream temperatures in ungauged basins across the CONUS. The framework leverages both modeled reanalysis of meteorological and streamflow inputs as well as static attributes available for all 2.7 million CONUS river reaches in the National Hydrography Dataset Plus (NHDPlusV2). By generating dynamical inputs from predefined thermally relevant upstream contributing areas, rather than the entire upstream basin, the model also offers improvements in very large basins where full-basin averaging can dilute the most important influences on stream temperature. Evaluated across 300 basins, the model achieves a median Mean Absolute Error (MAE) of 1.1 °C and a Nash-Sutcliffe Efficiency (NSE) of 0.95 on temporally and spatially distinct test folds—comparable to models trained exclusively using meteorological and streamflow observational data. The flexible, high-performing framework generalizes to any unmonitored river reach without significant regulation or unnatural thermal input immediately upstream, substantially expanding predictive capabilities in data-scarce regions.

Hydrology↗
DOE OSTI2020

Comparison of machine learning techniques to optimize the analysis of plutonium surrogate material via a portable LIBS device

The utilization of machine learning techniques has become commonplace in the analysis of optical emission spectra. These methods are often limited to variants of principal components analysis (PCA), partial-least squares (PLS), and artificial neural networks (ANNs). A plethora of other techniques exist and are well established in the world of data science, yet are seldom investigated for their use in spectroscopic problems. In this study, machine learning techniques were used to analyze optical emission spectra of laser-induced plasma from ceria pellets doped with silicon in order to predict silicon content. Additionally, a boosted regression ensemble model was created, and its predictive accuracy was compared to that of traditional PCA, PLS, and ANN regression models. Boosted regression tree ensembles yielded fits with R-squared (R2) values as high as 0.964 and mean-squared errors of prediction (MSEPs) as low as 0.074, providing the most accurate predictive model. Neural networks performed with slightly lower R2 values and higher MSEPs compared to the ensemble methods, thus indicating susceptibility to overfitting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗