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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Learning and meta-learning of stochastic advection–diffusion–reaction systems from sparse measurements

Physics-informed neural networks (PINNs) were recently proposed in [18] as an alternative way to solve partial differential equations (PDEs). A neural network (NN) represents the solution, while a PDE-induced NN is coupled to the solution NN, and all differential operators are treated using automatic differentiation. Here, we first employ the standard PINN and a stochastic version, sPINN, to solve forward and inverse problems governed by a non-linear advection–diffusion–reaction (ADR) equation, assuming we have some sparse measurements of the concentration field at random or pre-selected locations. Subsequently, we attempt to optimise the hyper-parameters of sPINN by using the Bayesian optimisation method (meta-learning) and compare the results with the empirically selected hyper-parameters of sPINN. In particular, for the first part in solving the inverse deterministic ADR, we assume that we only have a few high-fidelity measurements, whereas the rest of the data is of lower fidelity. Hence, the PINN is trained using a composite multi-fidelity network, first introduced in [12], that learns the correlations between the multi-fidelity data and predicts the unknown values of diffusivity, transport velocity and two reaction constants as well as the concentration field. For the stochastic ADR, we employ a Karhunen–Loève (KL) expansion to represent the stochastic diffusivity, and arbitrary polynomial chaos (aPC) to represent the stochastic solution. Correspondingly, we design multiple NNs to represent the mean of the solution and learn each aPC mode separately, whereas we employ a separate NN to represent the mean of diffusivity and another NN to learn all modes of the KL expansion. For the inverse problem, in addition to stochastic diffusivity and concentration fields, we also aim to obtain the (unknown) deterministic values of transport velocity and reaction constants. The available data correspond to 7spatial points for the diffusivity and 20 space–time points for the solution, both sampled 2000 times. We obtain good accuracy for the deterministic parameters of the order of 1–2% and excellent accuracy for the mean and variance of the stochastic fields, better than three digits of accuracy. In the second part, we consider the previous stochastic inverse problem, and we use Bayesian optimisation to find five hyper-parameters of sPINN, namely the width, depth and learning rate of two NNs for learning the modes. Here, we obtain much deeper and wider optimal NNs compared to the manual tuning, leading to even better accuracy, i.e., errors less than 1% for the deterministic values, and about an order of magnitude less for the stochastic fields.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Data-driven learning of nonlocal models: from high-fidelity simulations to constitutive laws

We show that machine learning can improve the accuracy of simulations of stress waves in one-dimensional composite materials. We propose a data-driven technique to learn nonlocal constitutive laws for stress wave propagation models. The method is an optimization-based technique in which the nonlocal kernel function is approximated via Bernstein polynomials. The kernel, including both its functional form and parameters, is derived so that when used in a nonlocal solver, it generates solutions that closely match high-fidelity data. The optimal kernel therefore acts as a homogenized nonlocal continuum model that accurately reproduces wave motion in a smaller-scale, more detailed model that can include multiple materials. We apply this technique to wave propagation within a heterogeneous bar with a periodic microstructure. Several one-dimensional numerical tests illustrate the accuracy of our algorithm. The optimal kernel is demonstrated to reproduce high-fidelity data for a composite material in applications that are substantially different from the problems used as training data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

HydraGNN_Predictive_GFM_2026 - Ensemble of predictive graph foundation models for atomistic materials modeling

This release contains data and parameters of HydraGNN-based graph foundation models trained as a result of the work published in the pre-print "Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic Data" by M. Lupo Pasini et al. (https://arxiv.org/abs/2604.15380). We jointly train on 16 open first-principles datasets (544+ million structures covering 85+ elements) using a multi-task architecture with per-dataset heads and a scalable ADIOS2/DDStore data pipeline. On Frontier, we execute six large-scale DeepHyper hyperparameter optimization campaigns in FP64 and promote the top-performing message-passing models to sustained 2,048-node training, yielding a PaiNN-based lead model. The version of HydraGNN used to generate the outputs provided in this release is HydraGNN v5.0 (https://github.com/ORNL/HydraGNN/releases/tag/v5.0) The list of datasets used for the training of the graph foundation model is the following: 1) Alexandria [1] 2) ANI1x [2] 3) MPTrj [3] 4) Open Catalyst 2020 (OC20) [4] 5) Open Catalyst 2022 (OC22) [5] 6) Open Catalyst 2025 (OC25) [6] 7) Open Direct ir Capture 2023 (ODAC23) [7] 8) Open Materials 2024 (OMat24) [8] 9) Open Molecules 2025 (OMol25) [9] 10) OMol25-neutral (subset of OMol25 that contains only molecules with zero total charge) 11) OMol25-non-neutral (subset of OMol25 that contains only molecules with non-zero total charge) 12) Open Polymers 2026 (OPoly2026) [10] 13) Nabla2DFT [11] 14) QCML [12] 15) QM7X [reference 13] 16) transition1x [14] Dataset references: [1] J. Schmidt et al., “A dataset of 175k stable and metastable materials calculated with the PBEsol and SCAN functionals,” Scientific Data, vol. 9, p. 64, 2022. [2] J. S. Smith et al., “The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules,” Scientific Data, vol. 7, p. 134, 2020. [Online]. Available: https: //www.nature.com/articles/s41597-020-0473-z [3] A. Jain et al., “Commentary: The Materials Project: A materials genome approach to accelerating materials innovation,” APL Materials, vol. 1, no. 1, p. 011002, 07 2013. [Online]. Available: https://doi.org/10.1063/1.4812323 [4] L. Chanussot et al., “Open catalyst 2020 (oc20) dataset and community challenges,” ACS Catalysis, vol. 11, no. 10, pp. 6059–6072, 2021. [Online]. Available: https://doi.org/10.1021/acscatal.0c04525 [5] K. Tran et al., “Open catalyst 2022 (oc22) dataset and challenges for oxidation electrocatalysts,” ACS Catalysis, vol. 13, no. 5, pp. 3066–3084, 2023. [Online]. Available: https://doi.org/10.1021/acscatal.2c05426 [6] S. J. Sahoo et al., “The open catalyst 2025 (oc25) dataset and models for solid-liquid interfaces,” arXiv preprint arXiv:2509.17862, 2025. [Online]. Available: https://arxiv.org/abs/2509.17862 [7] A. Sriram et al., “The open DAC 2023 dataset and challenges for sorbent discovery in direct air capture,” ACS Central Science, vol. 10, no. 5, pp. 923–941, 2024. [8] L. Barroso-Luque et al., “Open materials 2024 (omat24) inorganic materials dataset and models,” 2024. [Online]. Available: https://arxiv.org/abs/2410.12771 [9] D. S. Levine et al., “The open molecules 2025 (OMol25) dataset, evaluations, and models,” 2025. [Online]. Available: https://arxiv.org/abs/2505.08762 [10] D. S. Levine et al., The open polymers 2026 (OPoly26) dataset and evaluations,” arXiv preprint arXiv:2512.23117, 2025. [Online]. Available: https://arxiv.org/abs/2512.23117 [11] K. Khrabrov et al., “Nabla2dft: A universal quantum chemistry dataset of drug-like molecules and a benchmark for neural network potentials,” in NeurIPS 2024 Datasets and Benchmarks Track, 2024. [Online]. Available: https://openreview.net/forum?id=ElUrNM9U8c [12] S. Ganscha et al., “The QCML dataset, quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations,” Scientific Data, vol. 12, p. 406, 2025. [13] J. Hoja et al., “QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules,” Scientific Data, vol. 8, p. 43, 2021. [Online]. Available: https://www.nature.com/articles/s41597-021-00812-2 [14] M. Schreiner et al., “Transition1x - a dataset for building generalizable reactive machine learning potentials,” Scientific Data, vol. 9, p. 779, 2022. The folder "datasets_ADIOS2_format" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "datasets_ADIOS2_format" directory contains 2 sub-directories, one for the version "v1" of the datasets and one for the version "v2" of the datasets. The version "v1" of the datasets provides values of the total energy as they are extracted from the original data as it was released by the respective institutions. The version "v2" of the datasets provides values of the energy that have been realigned. The realignment was performed by training a linear regression model that predicts the total energy as a function of the chemical composition of the atomistic structure, and then subtract such prediction from the original value of the total energy. Both folders "v1" and "v2" contain 16 sub-directories, each corresponding to an ADIOS2-formatted dataset The folder "DeepHyper-results" contains the configurational files and model's parameters for all the 186 HPO trials that were successfully completed by the scalable hyperparameter optimization (HPO) runs on Frontier. The content of the folder "DeepHyper-results" I structured as follows: 1) task-list.txt: list of mpnn name, jobid, and deephyper task id 2) gfm_${MPNN}_${JOBID}_0.${TASKID}: run directory with checkpoint files 3) gfm_${MPNN}: deephyper summary directory (*.csv) for each specific MPNN type 4) deephyper-experiment-${JOBID}: output and error logs for each job The file "deephyper-sorted.csv" contains the details of each HydraGNN model built and tested by HPO, obtained by merging the (*.csv) filed from each HPO run executed. Out of all the HPO trials, we selected 10 to continue the training of the respective HydraGNN models. Due to limited computational budget available in the LRN070 allocation we could not complete the training till convergence for all these 10 selected models. The folder "models" contains multiple sub-folders, one per each HydraGNN model trained. Each model sub-folder contains the parameters of each HydraGNN model, with multiple checkpoint-restarts. The list of sub-folders are as follows: 1) multidataset_hpo-BEST1-fp64 2) multidataset_hpo-BEST2-fp64 3) multidataset_hpo-BEST3-fp64 4) multidataset_hpo-BEST4-fp64 5) multidataset_hpo-BEST5-fp64 6) multidataset_hpo-BEST6-fp64 7) multidataset_hpo-BEST7-fp64 8) multidataset_hpo-BEST8-fp64 9) multidataset_hpo-BEST9-fp64 10) multidataset_hpo-BEST10-fp64 Within each one of these folders, additional auxiliary log files are provided with descriptions about how the training proceeded. The lead PaiNN-model is contained inside "multidataset_hpo-BEST6-fp64". The file "mlp_branch_weights" contains the parameters of the multi-layer perceptron (MLP) used to reconcile the predictions of the 16 output decoding heads of the HydragNN architectures. The MLP takes in input the chemical composition of the atomistic structure and predicts averaging weights to linearly mix the predictions of each output decoding head toward consolidating them into a single one. The folder "1.1billion-structure-inference" contains 1.1 billion atomistic structures randomly generated. Each structures is associated with energy and forces predicted with the lead-PaiNN model combined with the MLP model for reconciliation of the multi-branch predictions generated by the 16 output decoding heads. The folder "1.1billion-structure-inference" contains 9,300 (*.tar.gz) subdirectories, one per Frontier compute node used to execute the inference at exascale. Once uncompressed, each (*.tar.gz) subdirectory contains an ADIOS2 (*.bp) file container, where each atomistic structure is stored as a PyTorch-Geometric Data object. The file "export_dataset_environment_variables.sh" contains the environment variables that need to be set before running the HydraGNN code to reproduce the results provided in this dataset release. The code that can be used to load the ADIOS2 files, load HydraGNN models, and run inference is available at: https://github.com/ORNL/HydraGNN/releases/tag/v5.0

36 MATERIALS SCIENCE↗
NASA NTRS2015

Progress in Open Rotor Research: A U.S. Perspective

In response to the 1970s oil crisis, NASA created the Advanced Turboprop Project (ATP) to mature technologies for high-speed propellers to enable large reductions in fuel burn relative to turbofan engines of that era. Both single rotation and contra-rotation concepts were designed and tested in ground based facilities as well as flight. Some novel concepts configurations that were not well publicized at the time, were proposed as part of the effort. The high-speed propeller concepts did provide fuel burn savings, albeit with some acoustics and structural challenges to overcome. When fuel prices fell, the business case for radical new engine configurations collapsed and the research emphasis returned to high bypass ducted configurations. With rising oil prices and increased environmental concerns there is renewed interest in high-speed propeller based engine architectures. Contemporary analysis tools for aerodynamics and aeroacoustics have enabled a new era of blade designs that have both high efficiency and acceptable noise characteristics. A recent series of tests in the U.S. have characterized the aerodynamic performance and noise from these modern contra-rotating propeller designs. Additionally the installation and noise shielding aspects for conventional airframes and blended wing bodies have been studied. Historical estimates of propfan performance have relied on legacy propeller performance and acoustics data. Current system studies make use of the modern propeller data with higher fidelity installation effects data to estimate the performance of a contemporary aircraft system with favorable results. This paper presents the current state of high-speed propeller open rotor research within the U.S. from an overall viewpoint of the various efforts ongoing. The current projections for the technology are presented.

Aerodynamics↗
NASA NTRS2015

Progress in Open Rotor Research: A U.S. Perspective

In response to the 1970s oil crisis, NASA created the Advanced Turboprop Project (ATP) to mature technologies for high-speed propellers to enable large reductions in fuel burn relative to turbofan engines of that era. Both single rotation and contra- rotation concepts were designed and tested in ground based facilities as well as flight. Some novel concepts/configurations were proposed as part of the effort. The high-speed propeller concepts did provide fuel burn savings, albeit with some acoustics and structural challenges to overcome. When fuel prices fell, the business case for radical new engine configurations collapsed and the research emphasis returned to high bypass ducted configurations. With rising oil prices and increased environmental concerns there is renewed interest in high-speed propeller based engine architectures. Contemporary analysis tools for aerodynamics and aeroacoustics have enabled a new era of blade designs that have both high efficiency and lower noise characteristics. A recent series of tests in the U.S. have characterized the aerodynamic performance and noise from these modern contra-rotating propeller designs. Additionally the installation and noise shielding aspects for conventional airframes and blended wing bodies have been studied. Historical estimates of 'propfan' performance have relied on legacy propeller performance and acoustics data. Current system studies make use of the modern propeller data and higher fidelity installation effects data to estimate the performance of a contemporary aircraft system. Contemporary designs have demonstrated high net efficiency, approximately 86%, at 0.78 Mach, and low noise, greater than 15 EPNdB cumulative margin to Chapter 4 when analyzed on a NASA derived aircraft/mission. This paper presents the current state of high-speed propeller/open rotor research within the U.S. from an overall viewpoint of the various efforts ongoing. The remaining technical challenges to a production engine include propulsion airframe integration, acoustic sensitivity to aircraft weight and certification issues.

Aerodynamics↗
NASA NTRS2020

Sonic Booms in Atmospheric Turbulence (SonicBAT): The Influence of Turbulence on Shaped Sonic Booms

The objectives of the Sonic Booms in Atmospheric Turbulence (SonicBAT) Program were to develop and validate, via research flight experiments under a range of realistic atmospheric conditions, one numeric turbulence model research code and one classic turbulence model research code using traditional N-wave booms in the presence of atmospheric turbulence, and to apply these models to assess the effects of turbulence on the levels of shaped sonic booms predicted from low boom aircraft designs. The SonicBAT program has successfully investigated sonic boom turbulence effects through the execution of flight experiments at two NASA centers, Armstrong Flight Research Center (AFRC) and Kennedy Space Center (KSC), collecting a comprehensive set of acoustic and atmospheric turbulence data that were used to validate the numeric and classic turbulence models developed. The validated codes were incorporated into the PCBoom sonic boom prediction software and used to estimate the effect of turbulence on the levels of shaped sonic booms associated with several low boom aircraft designs. The SonicBAT program was a four year effort that consisted of turbulence model development and refinement throughout the entire period as well as extensive flight test planning that culminated with the two research flight tests being conducted in the second and third years of the program. The SonicBAT team, led by Wyle, includes partners from the Pennsylvania State University, Lockheed Martin, Gulfstream Aerospace, Boeing, Eagle Aeronautics, Technical & Business Systems, and the Laboratory of Fluid Mechanics and Acoustics (France). A number of collaborators, including the Japan Aerospace Exploration Agency, also participated by supporting the experiments with human and equipment resources at their own expense. Three NASA centers, AFRC, Langley Research Center (LaRC), and KSC were essential to the planning and conduct of the experiments. The experiments involved precision flight of either an F-18A or F-18B executing steady, level passes at supersonic airspeeds in a turbulent atmosphere to create sonic boom signatures that had been distorted by turbulence. The flights spanned a range of atmospheric turbulence conditions at NASA Armstrong and Kennedy in order to provide a variety of conditions for code validations. The SonicBAT experiments at both sites were designed to capture simultaneous F-18A or F-18B onboard flight instrumentation data, high fidelity ground based and airborne acoustic data, surface and upper air meteorological data, and additional meteorological data from ultrasonic anemometers and SODARs to determine the local atmospheric turbulence and boundary layer height.

Bradley, Kevin A.↗
DOE OSTI2021

An Open-Source Virtual Testbed for a Real Net-Zero Energy Community

Net zero energy communities (NZECs) are critical to ensure sustainability and resilience of modernized power systems. System modeling helps overcome technical challenges in designing and operating NZECs. In this paper, we present the modeling work based on a real NZEC. Two sets of models are developed: higher-fidelity physics-based models considering the interaction between subsystems of the studied NZEC and capturing fast-dynamics; and lower-fidelity data-driven models requiring less resource to establish and/or run. All models are validated against measurements from this real NZEC. In addition, we create a simulation framework which streamlines the processes for simulation and thus allows using developed models to form a virtual testbed. To demonstrate the usage of the virtual testbed, a case study is conducted where a building-to-grid integration control is evaluated via simulation. The evaluation results suggest that the tested control significantly smooths the power draw of the studied community and doesn’t sacrifice the thermal comfort to a great extent.

Huang, Sen↗
DOE OSTI2023

Numerical evidence against advantage with quantum fidelity kernels on classical data

Quantum machine learning techniques are commonly considered one of the most promising candidates for demonstrating practical quantum advantage. In particular, quantum kernel methods have been demonstrated to be able to learn certain classically intractable functions efficiently if the kernel is well aligned with the target function. In the more general case, quantum kernels are known to suffer from exponential “flattening” of the spectrum as the number of qubits grows, preventing generalization and necessitating the control of the inductive bias by hyperparameters. We show that the general-purpose hyperparameter-tuning techniques proposed to improve the generalization of quantum kernels lead to the kernel becoming well approximated by a classical kernel, removing the possibility of quantum advantage. We provide extensive numerical evidence for this phenomenon utilizing multiple previously studied quantum feature maps and both synthetic and real data. Our results show that unless novel techniques are developed to control the inductive bias of quantum kernels, they are unlikely to provide a quantum advantage on classical data that lacks special structure.

Quantum Information, Science & Technology↗
DOE OSTI2023

Battery data integrity and usability: Navigating datasets and equipment limitations for efficient and accurate research into battery aging

A tremendous commitment of resources is needed to acquire, understand and apply battery data in terms of performance and aging behavior. There are many state of performance (SOP) and state of health (SOH) metrics that are useful to guide alignment of batteries to end-use, yet how these metrics are measured or extracted can make the difference between usable, valuable datasets versus data that lacks the necessary integrity to meet baseline confidence levels for SOP/SOH quantification. This work will speak to 1) types of data that support SOP and SOH evaluations on mechanistic terms, 2) measurement conditions needed to assure high data integrity, 3) equipment limitations that can compromise data high fidelity, and 4) the impact of cell polarization on data quality. A common goal in battery research and field use is to work from a data platform that supports economical paths of data capture while minimizing down-time for battery diagnostics. An ideal situation would be to utilize data obtained during normal daily use (“pulses or cycles of convenience”) without stopping the daily duty cycles to perform dedicated SOP/SOH diagnostic routines. However, difficulties arise in trying to make use of daily duty cycle data (denoted as cycle-by-cycle, CBC) that underscores the need for standardization of conditions: temperature and duty cycles can vary over the course of a day and throughout a week, month and year; polarization can develop within an immediate cycle and throughout successive cycles as a hysteresis. If CBC data is envisioned as a data source to determine performance and aging trends, it should be recognized that polarization is a frequent consequence of CBC and thus makes it difficult to separate reversible and irreversible components to metrics such as capacity loss and resistance increase over aging. Since CBC conditions can have a major impact on data usability, we will devote part of this paper to CBC data conditioning and management. Differential analyses will also be discussed as a means to detect changing trends in data quality. Our target cell chemistries will be lithium-ion types NMC/graphite and LMO/LTO.

25 ENERGY STORAGE↗
NASA NTRS2011

GIS Data Based Automatic High-Fidelity 3D Road Network Modeling

3D road models are widely used in many computer applications such as racing games and driving simulations_ However, almost all high-fidelity 3D road models were generated manually by professional artists at the expense of intensive labor. There are very few existing methods for automatically generating 3D high-fidelity road networks, especially those existing in the real world. This paper presents a novel approach thai can automatically produce 3D high-fidelity road network models from real 2D road GIS data that mainly contain road. centerline in formation. The proposed method first builds parametric representations of the road centerlines through segmentation and fitting . A basic set of civil engineering rules (e.g., cross slope, superelevation, grade) for road design are then selected in order to generate realistic road surfaces in compliance with these rules. While the proposed method applies to any types of roads, this paper mainly addresses automatic generation of complex traffic interchanges and intersections which are the most sophisticated elements in the road networks

Wang, Jie↗
DOE OSTI2025

Projection-based multifidelity linear regression for data-scarce applications

Surrogate modeling for systems with high-dimensional quantities of interest remains challenging, particularly when training data are costly to acquire. This work develops multifidelity methods for multiple-input multiple-output linear regression targeting data-limited applications with high-dimensional outputs. Multifidelity methods integrate many inexpensive low-fidelity model evaluations with limited, costly high-fidelity evaluations. We introduce two projection-based multifidelity linear regression approaches with linear and nonlinear features that leverage principal component basis vectors for dimensionality reduction and combine multifidelity data through: (i) a direct data augmentation using low-fidelity data, and (ii) a data augmentation incorporating explicit linear corrections between low-fidelity and high-fidelity data. The data augmentation approaches combine high-fidelity and low-fidelity data into a unified training set and train the linear regression model through weighted least squares with fidelity-specific weights. We introduce a proximity-based weighting scheme with automatic weight selection strategy through cross-validation. Here, the proposed multifidelity linear regression methods are demonstrated on approximating the surface pressure field of a hypersonic vehicle in flight and the temperature field on an aircraft disc braking system. In an ultra low-data regime of no more than twelve high-fidelity samples, multifidelity linear regression achieves approximately 2% – 12% improvement in median accuracy and a higher R 2 score relative to single-fidelity methods at comparable computational cost.

data augmentation↗
NASA NTRS2019

Liftoff and Transition Database Generation for Launch Vehicles Using Data-Fusion-Based Modeling

A data fusion technique for merging multiple data sources with differing fidelity and resolution was developed to support the production of aerodynamic line load databases for the Liftoff and Transition (LOT) flight phase of the Space Launch System (SLS). The technique uses a reduced order model based on a high-fidelity line load data set from Computational Fluid Dynamics (CFD) to predict solutions for a much larger solution space. Even higher-fidelity force and moment information (from wind-tunnel tests) is then used to adjust the model. The adjustment uses constrained optimization through the method of Lagrange multipliers in order to minimize the deviation of the line load distribution from the spatially-dense CFD solution, while ensuring that the integrated force and moment values match those observed in physical wind tunnel measurements. Though the wind-tunnel data are operationally-dense (available at many flow conditions), they are spatially coarse (as only the overall forces and moments are available). Conversely, CFD for such complex configurations is expensive, and thus operationally sparse. Data fusion techniques are necessary to make the most efficient use of available information, delivering accurate results within time and resource constraints.

Wignall, T. J.↗
DOE OSTI2025

DuctGPT: A Generative Transformer for Forward Screening of Ductile Refractory Multi-Principal Element Alloys

Designing ductile materials for extreme environments such as fusion reactors requires a deep understanding of the complex interplay between electronic structure, mechanical stability, and wide compositional space. Here, in this work, we introduce DuctGPT, a physics-informed, GPT-powered machine learning platform that enables rapid and accurate prediction of ductility across a wide range of refractory multi-principal element alloys (MPEAs). Trained on both experimental and high-fidelity computational data, DuctGPT integrates descriptors such as density of states at the Fermi level, elastic constants, and valence electron concentration to capture the fundamental mechanisms governing ductile versus brittle behavior. Using this framework, we screen over 1000 compositions in of body-centered cubic (BCC) MPEAs, including two new alloy classes, i.e., NbTa-rich (NbTa $>$ 50 at.%) NbTa-Ti-V and W-rich ($>$ 50 at.%) W-Ti-V MPEAs, to rapidly identify promising alloy compositions with enhanced ductility. Validation against experimental data confirms the model's ability to predict ductility with high fidelity and low uncertainty. By leveraging conversational AI and robust physical modeling, DuctGPT provides a blueprint for the next generation of alloy design assistants, enabling human-AI collaboration in the accelerated discovery of ductile, high-performance materials for fusion, aerospace, and advanced manufacturing.

AI/ML↗
DOE OSTI2021

Explosion Discrimination Using Seismic Gradiometry and Spectral Filtering of Data

Here, we present a new method to discriminate between earthquakes and buried explosions using observed seismic data. The method is different from previous seismic discrimination algorithms in two main ways. First, we use seismic spatial gradients, as well as the wave attributes estimated from them (referred to as gradiometric attributes), rather than the conventional three-component seismograms recorded on a distributed array. The primary advantage of this is that a gradiometer is only a fraction of a wavelength in aperture compared with a conventional seismic array or network. Second, we use the gradiometric attributes as input data into a machine learning algorithm. The resulting discrimination algorithm uses the norms of truncated principal components obtained from the gradiometric data to distinguish the two classes of seismic events. Using high-fidelity synthetic data, we show that the data and gradiometric attributes recorded by a single seismic gradiometer performs as well as a conventional distributed array at the event type discrimination task.

58 GEOSCIENCES↗
DOE OSTI2022

Scalability Testing Approach for Internet of Things for Manufacturing SQL and NoSQL Database Latency and Throughput

The proliferation of low-cost sensors and industrial data solutions has continued to push the frontier of manufacturing technology. Machine learning and other advanced statistical techniques stand to provide tremendous advantages in production capabilities, optimization, monitoring, and efficiency. The tremendous volume of data gathered continues to grow, and the methods for storing the data are critical underpinnings for advancing manufacturing technology. This work aims to investigate the ramifications and design tradeoffs within a decoupled architecture of two prominent database management systems (DBMS): sql and NoSQL. A representative comparison is carried out with Amazon Web Services (AWS) DynamoDB and AWS Aurora MySQL. The technologies and accompanying design constraints are investigated, and a side-by-side comparison is carried out through high-fidelity industrial data simulated load tests using metrics from a major US manufacturer. The results support the use of simulated client load testing for comparing the latency of database management systems as a system scales up from the prototype stage into production. As a result of complex query support, MySQL is favored for higher-order insights, while NoSQL can reduce system latency for known access patterns at the expense of integrated query flexibility. Here, by reviewing this work, a manufacturer can observe that the use of high-fidelity load testing can reveal tradeoffs in IoTfM write/ingestion performance in terms of latency that are not observable through prototype-scale testing of commercially available cloud DB solutions.

AWS↗
NASA NTRS2006

Fast Longwave and Shortwave Radiative Flux (FLASHFlux) Products from CERES and MODIS Measurements

The Clouds and the Earth s Radiant Energy Systems (CERES) project is currently producing world-class climatological data products derived from measurements taken aboard the Terra and Aqua spacecrafts (Wielicki et al., 1996). While of exceptional fidelity, these data products require a considerable amount of processing to assure quality and verify accuracy and precision. Obtaining such high quality assurance, however, means that the CERES data is typically released more than six months after the acquisition of the initial measurements. For climate studies, such delays are of little consequence, especially considering the improved quality of the released data products. There are, however, many uses for the CERES data products on a near real-time basis. These include: CERES instrument calibration and subsystem quality checks, CLOUDSAT operations, seasonal predictions, agricultural and ocean assimilations, support of field campaigns, and outreach programs such as S'Cool. The FLASHflux project was envisioned as a conduit whereby CERES data could be provided to the community within a week of the initial measurements, with the trade-off that some degree of fidelity would be exacted to gain speed. In this paper, we will report on some very encouraging initial results from the FLASHflux project in which we compared the FLASHflux instantaneous surface fluxes to the CERES surface-only flux algorithm data products.

Stackhouse, Paul W., Jr.↗