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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 OSTI2024

Power Profile Monitoring and Tracking Evolution of System-Wide HPC Workloads

The power & energy demands of HPC machines have grown significantly. Modern exascale HPC systems require tens of megawatts of combined power for computing resources and cooling facilities at full capacity. The current energy trend is not sustainable for future HPC systems, and there is a need to work toward the energy efficiency aspect of HPC performance. Energy awareness of the HPC applications at the job level is essential for running an efficient HPC system. This work aims to develop a pipeline to provide a production-level system-wide overview of the HPC workloads' power profile while handling evolving workloads exhibiting new power trends. We developed an open-set classification model for HPC jobs based on the properties of power profiles to continuously provide a system-wide holistic view of recently completed jobs. The pipeline helps continuously monitor the job-level power usage pattern of HPC and enables us to capture the new trends in applications' power behavior. We employed a comprehensive set of techniques to generate job-level data, custom-designed feature extraction methods to extract critical features from jobs' power profiles, clustering techniques powered by generative modeling, and open-set classification for identifying job profiles into known classes or an unknown set. With extensive evaluations, we demonstrate the effectiveness of each component in our pipeline. We provide an analysis of the resulting clusters that characterize the power profile landscape of the Summit supercomputer from more than 60K jobs executed in a year. The open-set classification classifies the known data sets into known classes with high accuracy and identifies unknown data noints with over 85% accuracy.

Karimi, Ahmad Maroof↗
DOE OSTI2024

Mini Report: Jailbreaking Attacks and Defenses

Overall, jailbreaking defenses are unreliable, and no defenses proposed thus far can completely stop such attacks in any verifiable way. Even manual attacks can trivially bypass some claimed ‘defenses’, and over the course of 2023 automated attacks on prior models have been adapted to work on LLMs while other attacks draw on ideas such as fuzz testing. At best, some defenses can make jailbreaks more difficult, but with the developing landscape of attacks existing papers have not robustly evaluated how effective they are against all these methods. However, our opinion is that given the way these large generative models are trained and ‘aligned’ to stated goals of safety via fine tuning, it will be exceedingly difficult if not impossible to eliminate the possibility of jailbreaking attacks. A major barrier is that the feature space of LLMs is not sufficiently understood in a way where guarantees can be made about the outputs. Barring major changes, the expectation around jailbreaking defenses should be that they can mitigate misuse, but not verifiably prevent it. However, one defense we believe merits further investigation depends on the fact as automated attacks produce text, they need an automated way to identify a successful jailbreak - a judgment model. We have seen some attempts to repurpose models like these to defend against jailbreaks, but the evaluations are small scale and not robust.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Generating realistic building electrical load profiles through the Generative Adversarial Network (GAN)

Building electrical load profiles can improve understanding of building energy efficiency, demand flexibility, and building-grid interactions. Current approaches to generating load profiles are time-consuming and not capable of reflecting the dynamic and stochastic behaviors of real buildings; some approaches also trigger data privacy concerns. In this study, we proposed a novel approach for generating realistic electrical load profiles of buildings through the Generative Adversarial Network (GAN), a machine learning technique that is capable of revealing an unknown probability distribution purely from data. The proposed approach has three main steps: (1) normalizing the daily 24-hour load profiles, (2) clustering the daily load profiles with the k-means algorithm, and (3) using GAN to generate daily load profiles for each cluster. The approach was tested with an open-source database – the Building Data Genome Project. We validated the proposed method by comparing the mean, standard deviation, and distribution of key parameters of the generated load profiles with those of the real ones. The KL divergence of the generated and real load profiles are within 0.3 for majority of parameters and clusters. Additionally, results showed the load profiles generated by GAN can capture not only the general trend but also the random variations of the actual electrical loads in buildings. We report the proposed GAN approach can be used to generate building electrical load profiles, verify other load profile generation models, detect changes to load profiles, and more importantly, anonymize smart meter data for sharing, to support research and applications of grid-interactive efficient buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

A Graphical Model for Fusing Diverse Microbiome Data

This paper develops a Bayesian graphical model for fusing disparate types of count data. The motivating application is the study of bacterial communities from diverse high-dimensional features, in this case, transcripts, collected from different treatments. In such datasets, there are no explicit correspondences between the communities and each corresponds to different factors, making data fusion challenging. We introduce a flexible multinomial-Gaussian generative model for jointly modeling such count data. This latent variable model jointly characterizes the observed data through a common multivariate Gaussian latent space that parameterizes the set of multinomial probabilities of the transcriptome counts. The covariance matrix of the latent variables induces a covariance matrix of co-dependencies between all the transcripts, effectively fusing multiple data sources. We present a computationally scalable variational Expectation-Maximization (EM) algorithm for inferring the latent variables and the parameters of the model. Here, the inferred latent variables provide a common dimensionality reduction for visualizing the data and the inferred parameters provide a predictive posterior distribution. In addition to simulation studies that demonstrate the variational EM procedure, we apply our model to a bacterial microbiome dataset.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Generative AI in Supply Chain Management: Applications, Challenges, and Future Directions

Supply chain management (SCM) is undergoing rapid transformation due to increasing global complexity, demand volatility, and operational disruptions. Generative Artificial Intelligence (GenAI) has emerged as a powerful paradigm capable of synthesizing data, simulating operational scenarios, and enabling adaptive decision-making across supply chain networks. This paper presents a survey of GenAI’s role in SCM, focusing on its applications in predictive analytics, autonomous logistics, and fraud detection. Unlike traditional AI systems that rely primarily on predictive analytics, GenAI models, including large language models, generative adversarial networks, and diffusion-based architectures, enable the creation of synthetic supply chain scenarios and autonomous optimization strategies. This survey provides (1) a taxonomy of GenAI techniques for supply chain applications, (2) a comparative analysis of generative AI approaches with traditional machine learning, reinforcement learning, and blockchain-based methods, and (3) a discussion of key challenges such as data privacy, interpretability, and integration with legacy enterprise systems. Furthermore, we outline open research problems and propose directions for future research toward autonomous, resilient, and sustainable AI-driven supply chains.

15 - GEOTHERMAL ENERGY↗
NASA NTRS2014

Gamma-Ray Emission in Dissipative Pulsar Magnetospheres: from Theory to Fermi Observations

We compute the patterns of gamma-ray emission due to curvature radiation in dissipative pulsar magnetospheres. Our ultimate goal is to construct macrophysical models that are able to reproduce the observed gamma-ray light curve phenomenology recently published in the Second Fermi Pulsar Catalog. We apply specific forms of Ohm's law on the open field lines using a broad range for the macroscopic conductivity values that result in solutions ranging, from near-vacuum to near-force-free. Using these solutions, we generate model gamma-ray light curves by calculating realistic trajectories and Lorentz factors of radiating particles under the influence of both the accelerating electric fields and curvature radiation reaction. We further constrain our models using the observed dependence of the phase lags between the radio and gamma-ray emission on the gamma-ray peak separation. We perform a statistical comparison of our model radio-lag versus peak-separation diagram and the one obtained for the Fermi standard pulsars. We find that for models of uniform conductivity over the entire open magnetic field line region, agreement with observations favors higher values of this parameter. We find, however, significant improvement in fitting the data with models that employ a hybrid form of conductivity, specifically, infinite conductivity interior to the light cylinder and high but finite conductivity on the outside. In these models the gamma-ray emission is produced in regions near the equatorial current sheet but modulated by the local physical properties. These models have radio lags near the observed values and statistically best reproduce the observed light curve phenomenology. Additionally, they also produce GeV photon cut-off energies.

stars↗
DOE OSTI2026

Machine-learning interatomic potentials for interfaces in all-solid-state batteries: Perspectives on training data, model selection, and validation

Interfaces play a pivotal role in dictating the performance and reliability of all-solid-state batteries (ASSBs), where complex electro-chemo-mechanical phenomena at grain boundaries (GBs) and interfaces can lead to degradation and failure. Traditional atomistic simulation methods, such as first-principles calculations and classical molecular dynamics, face limitations in modeling these interfaces due to either high computational cost or insufficient transferability to the diverse atomic environments evolving at interfaces. Machine-learning interatomic potentials (MLIPs) have emerged as a transformative approach, enabling large-scale, high-accuracy simulations of disordered and chemically complex systems by leveraging the predictability of machine learning models trained on first-principles data. Recent applications of MLIPs have demonstrated their ability to capture intricate behaviors at ASSB interfaces, including ion transport, interfacial evolution, and degradation mechanisms, with accuracy and efficiency unattainable by conventional methods. This prospective paper presents comprehensive analysis and practical guidance for MLIP development for GBs and interfaces in ASSBs, with a focus on three key pillars: data generation, model selection, and validation. Here, we review the current state of MLIP applications for GBs and interfaces in both general and ASSB-specific materials, highlighting best practices and challenges in constructing diverse and representative datasets, choosing appropriate machine learning architectures, and rigorously validating model performance. We also discuss emerging strategies and opportunities for improved reliability and efficiency of MLIPs to simulate realistic interfaces in ASSBs.

Energy - Storage↗
NASA NTRS2001

Medium Fidelity Simulation of Oxygen Tank Venting

The item to he cleared is a medium-fidelity software simulation model of a vented cryogenic tank. Such tanks are commonly used to transport cryogenic liquids such as liquid oxygen via truck, and have appeared on liquid-fueled rockets for decades. This simulation model works with the HCC simulation system that was developed by Xerox PARC and NASA Ames Research Center. HCC has been previously cleared for distribution. When used with the HCC software, the model generates simulated readings for the tank pressure and temperature as the simulated cryogenic liquid boils off and is vented. Failures (such as a broken vent valve) can be injected into the simulation to produce readings corresponding to the failure. Release of this simulation will allow researchers to test their software diagnosis systems by attempting to diagnose the simulated failure from the simulated readings. This model does not contain any encryption software nor can it perform any control tasks that might be export controlled.

Sweet, Adam↗
DOE OSTI2025

Trust Your Gut: Comparing Human and Machine Inference from Noisy Visualizations

People commonly utilize visualizations not only to examine a given dataset, but also to draw generalizable conclusions about the underlying models or phenomena. Prior research has compared human visual inference to that of an optimal Bayesian agent, with deviations from rational analysis viewed as problematic. However, human reliance on non-normative heuristics may prove advantageous in certain circumstances. We investigate scenarios where human intuition might surpass idealized statistical rationality. In two experiments, we examine individuals’ accuracy in characterizing the parameters of known data-generating models from bivariate visualizations. Our findings indicate that, although participants generally exhibited lower accuracy compared to statistical models, they frequently outperformed Bayesian agents, particularly when faced with extreme samples. Participants appeared to rely on their internal models to filter out noisy visualizations, thus improving their resilience against spurious data. However, participants displayed overconfidence and struggled with uncertainty estimation. They also exhibited higher variance than statistical machines. Our findings suggest that analyst gut reactions to visualizations may provide an advantage, even when departing from rationality. These results carry implications for designing visual analytics tools, offering new perspectives on how to integrate statistical models and analyst intuition for improved inference and decision-making. The data and materials for this paper are available at https://osf.io/qmfv6

human-machine collaboration↗
NASA NTRS2022

Microstructure Segmentation with Deep Learning Encoders Pre-Trained on a Large Microscopy Dataset

This study examined the improvement of microscopy segmentation accuracy by transfer learning from a large dataset of microscopy images called MicroNet. Many neural network encoder architectures, including VGG, Inception, and ResNet, were trained on over 100,000 labelled microscopy images from 54 classes. These pre-trained encoders were then embedded into multiple segmentation architectures including U-Net and DeepLabV3+ to evaluate segmentation performance on newly created benchmark microscopy datasets. Compared to ImageNet pre-training, models pre-trained on MicroNet generalized better to out-of-distribution micrographs taken under different imaging and sample conditions and were more accurate with less training data. When training with only a single Ni-superalloy image, pre-training on MicroNet produced a 72.2 percent reduction in relative segmentation error. These results suggest that transfer learning from large in-domain datasets generate models with learned feature representations that are more useful for downstream tasks and will likely improve any microscopy image analysis technique that can leverage pre-trained encoders.

machine learning↗
DOE OSTI2024

Modeling Spatial Asymmetries in Teleconnected Extreme Temperatures

Abstract Combining strengths from deep learning and extreme value theory can help describe complex relationships between variables where extreme events have significant impacts (e.g., environmental or financial applications). Neural networks learn complicated nonlinear relationships from large datasets under limited parametric assumptions. By definition, the number of occurrences of extreme events is small, which limits the ability of the data-hungry, nonparametric neural network to describe rare events. Inspired by recent extreme cold winter weather events in North America caused by atmospheric blocking, we examine several probabilistic generative models for the entire multivariate probability distribution of daily boreal winter surface air temperature. We propose metrics to measure spatial asymmetries, such as long-range anticorrelated patterns that commonly appear in temperature fields during blocking events. Compared to vine copulas, the statistical standard for multivariate copula modeling, deep learning methods show improved ability to reproduce complicated asymmetries in the spatial distribution of ERA5 temperature reanalysis, including the spatial extent of in-sample extreme events.

Krock, Mitchell L.↗
NASA NTRS2022

Microstructure Segmentation With Deep Learning Encoders Pre-Trained on a Large Microscopy Dataset

This study examined the improvement of microscopy segmentation intersection over union accuracy by transfer learning from a large dataset of microscopy images called MicroNet. Many neural network encoder architectures were trained on over 100,000 labeled microscopy images from 54 material classes. These pre-trained encoders were then embedded into multiple segmentation architectures including UNet and DeepLabV3+ to evaluate segmentation performance on created benchmark microscopy datasets. Compared to ImageNet pre-training, models pre-trained on MicroNet generalized better to out-of-distribution micrographs taken under different imaging and sample conditions and were more accurate with less training data. When training with only a single Ni-superalloy image, pre-training on MicroNet produced a 72.2% reduction in relative intersection over union error. These results suggest that transfer learning from large in-domain datasets generate models with learned feature representations that are more useful for downstream tasks and will likely improve any microscopy image analysis technique that can leverage pre-trained encoders.

machine learning↗
DOE OSTI2025

Chromium-doped uranium dioxide fuels: A review

UO 2 doped with parts per million CR 2 O 3 powder is considered a potential near term accident tolerant fuel candidate. Here, the results of decades of industry and academic research into Cr-doped UO 2 are analyzed and their shortcomings are critiqued. Focusing on the incorporation mechanisms of Cr into the fuel matrix, we explore a mechanistic understanding of the characteristic properties of Cr-doped UO 2 , notably, enhanced fission gas retention attributed to enlarged grain sizes following sintering, along with marginal improvements in the thermophysical properties. The findings of recent X-ray Adsorption Near Edge Spectroscopy studies were compared and put into conversation with historic data regarding the incorporation of Cr in UO 2 . On the basis of defect mechanisms, the case is made for the substitutional incorporation of Cr governing the lattice solubility but not the enhanced U diffusivity. Instead, Cr/CR 2 O 3 redox chemistry in a well-defined oxygen potential explains the differences in the U diffusivity and O/M ratio. The primary mechanism of doping enhanced grain growth is found to be liquid assisted sintering due to a CRO (1) eutectic phase at the grain boundaries. The role of inhomogeneities in Cr concentration in UO 2 at various length scales across the materials microstructure is highlighted and connected to promising experimental and modeling work to fill in the gaps in the current understanding of Cr-doped UO 2 . The review considers both the open scientific questions and engineering applications to illustrate the deep connections between the practice and theory in the design of accident tolerant nuclear fuels. In conclusion, the review ends with an outline of future works that combine meticulous irradiation studies and high resolution experiments with next generation modeling and simulations techniques empowered by machine learning advances to accelerate the fabrication and adoption of Cr-doped UO 2 light water reactors.

Cleveland, Mack Wesley [Massachusetts Inst. of Tec↗
NASA NTRS1983

Using PAFEC as a preprocessor for COSMIC/NASTRAN

Programs for Automatic Finite Element Calculations (PAFEC) is a general purpose, three dimensional linear and nonlinear finite element program (ref. 1). PAFEC's features include free format input utilizing engineering keywords, powerful mesh generating facilities, sophisticated data base management procedures, and extensive data validation checks. Presented here is a description of a software interface that permits PAFEC to be used as a preprocessor for COSMIC/NASTRAN. This user friendly software, called PAFCOS, frees the stress analyst from the laborious and error prone procedure of creating and debugging a rigid format COSMIC/NASTRAN bulk data deck. By interactively creating and debugging a finite element model with PAFEC, thus taking full advantage of the free format engineering keyword oriented data structure of PAFEC, the amount of time spent during model generation can be drastically reduced. The PAFCOS software will automatically convert a PAFEC data structure into a COSMIC/NASTRAN bulk data deck. The capabilities and limitations of the PAFCOS software are fully discussed in the following report.

Gray, W. H.↗
NASA NTRS2023

Statistical Approach on Utilizing Ground-Based Experiments to Model Break-Up Events

Two laboratory-based impact tests have been conducted to develop and extend the capability of NASA satellite breakup models. The first experiment, the Satellite Orbital Debris Characterization Impact Test (SOCIT), was conducted by the U.S. Department of Defense and NASA in 1992. It employed a fully functional U.S. Navy Transit spacecraft, fabricated from materials commonly used in the 1960s. SOCIT fragmentation data formed the basis of the current NASA Standard Satellite Breakup Model (SSBM). A second experiment, DebriSat, was conducted in 2014 by the DebriSat consortium: the NASA Orbital Debris Program Office, the United States Space Force Space Systems Command, formerly the Air Force Space and Missile Systems Center, the Air Force Arnold Engineering Development Complex, and the University of Florida. This impact test was performed on a high-fidelity mock-up satellite assembled from modern components. Data from both experiments are expected to contribute to the next-generation models for on-orbit breakup analyses, long-term environment predictions, and debris risk assessment. This paper uses the direct statistical sampling of the SOCIT and DebriSat data ensembles to model an on-orbit breakup event, rather than the analytic expressions estimated from the samples in the SSBM and its predecessor. This direct method involves drawing fragments (i.e., sampling with replacement) from each fragmentation data-subset containing mass, shape category, material density, characteristic length, mass, and cross-sectional area. As part of the sampling process, the properties of sampled fragment data (e.g., area-to-mass ratios) are numerically checked to ensure they do not contain unrealistic quantities. The process to simulate a breakup cloud composed of fragments from SOCIT and DebriSat datasets is discussed. The methodology for ensuring that conservation of overall mass of the sampled fragment cloud under this sampling approach is highlighted. Finally, the results are compared with simulated clouds generated from SSBM for specific historical breakup events.

Andrew Vavrin↗
NASA NTRSDate not supplied

Statistical Approach on Utilizing Ground-based Experiments to Model Break-up Events

Two laboratory-based impact tests have been conducted to develop and extend the capability of NASA satellite breakup models. The first experiment, the Satellite Orbital Debris Characterization Impact Test (SOCIT), was conducted by the U.S. Department of Defense and NASA in 1992. It employed a fully functional U.S. Navy Transit spacecraft, fabricated from materials commonly used in the 1960s. SOCIT fragmentation data formed the basis of the current NASA Standard Satellite Breakup Model (SSBM). A second experiment, DebriSat, was conducted in 2014 by the DebriSat consortium: the NASA Orbital Debris Program Office; the United States Space Force Space Systems Command, formerly the Air Force Space and Missile Systems Center, the Air Force Arnold Engineering Development Complex, and the University of Florida. This impact test was performed on a high-fidelity mock-up satellite assembled from modern components. Data from both experiments are expected to contribute to the next-generation models for on-orbit breakup analyses, long-term environment predictions, and debris risk assessment. This paper uses the direct statistical sampling of the SOCIT and DebriSat data ensembles to model an on-orbit breakup event, rather than the analytic expressions estimated from the samples as with as with the NASA SSBM and its predecessor. This direct method involves drawing fragments (i.e., sampling with replacement) from each fragmentation data-subset containing mass, shape category, material density, characteristic length, mass, and cross-sectional area. As part of the sampling process, the properties of sampled fragment data (e.g., area-to-mass ratios) are numerically checked to ensure they do not contain unrealistic quantities. The process to simulate a breakup cloud composed of fragments from SOCIT and DebriSat datasets is discussed. The methodology for ensuring that conservation of overall mass of the sampled fragment cloud under this sampling approach is highlighted. Finally, the results are compared with simulated clouds generated from SSBM for specific historical breakup events.

Andrew Vavrin↗
NASA NTRS1986

A finite element approach for solution of the 3D Euler equations

Prediction of thermal deformations and stresses has prime importance in the design of the next generation of high speed flight vehicles. Aerothermal load computations for complex three-dimensional shapes necessitate development of procedures to solve the full Navier-Stokes equations. This paper details the development of a three-dimensional inviscid flow approach which can be extended for three-dimensional viscous flows. A finite element formulation, based on a Taylor series expansion in time, is employed to solve the compressible Euler equations. Model generation and results display are done using a commercially available program, PATRAN, and vectorizing strategies are incorporated to ensure computational efficiency. Sample problems are presented to demonstrate the validity of the approach for analyzing high speed compressible flows.

Thornton, E. A.↗
DOE OSTI2022

Invertible neural networks for E3SM land model calibration and simulation

We apply an invertible neural network (INN) for E3SM land model calibration and simulation with eight parameters at the Missouri Ozark AmeriFlux forest site. INN provides bijective (two-way) mappings between inputs and outputs, thus it can solve probabilistic inverse problems and forward approximations simultaneously. We demonstrate INN's inverse and forward capability in both synthetic and real-data applications. Results indicate that INN produces accurate parameter posterior distributions similar to Markov Chain Monte Carlo sampling and it generates model outputs close to the forward model simulations. Additionally, both the inverse and forward evaluations in INN are computationally efficient which allows for rapid integration of observations for parameter estimation and fast model predictions.

Lu, Dan↗