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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 1,747 records · Page 97
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Machine learning-based analysis of COVID-19 pandemic impact on US research networks

Here in this study we explore how fallout from the changing public health policy around COVID-19 has changed how researchers access and process their science experiments. Using a combination of techniques from statistical analysis and machine learning, we conduct a retrospective analysis of historical network data for a period around the stay-at-home orders that took place in March 2020. Our analysis takes data from the entire ESnet infrastructure to explore DOE high-performance computing (HPC) resources at OLCF, ALCF, and NERSC, as well as User sites such as PNNL and JLAB. We look at detecting and quantifying changes in site activity using a combination of t-Distributed Stochastic Neighbor Embedding (t-SNE) and decision tree analysis. Our findings bring insights into the working patterns and impact on data volume movements, particularly during late-night hours and weekends.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Dynamic and Responsive Distributed Energy Resource Education Solutions for Building, Fire, and Safety Department Officials (Final Technical Report)

From April 2021 through March 2024, the Interstate Renewable Energy Council (IREC) led a collaborative project to develop a free online clearinghouse of educational resources about solar photovoltaics (PV), energy storage systems (ESS), electric vehicle supply equipment (EVSE), and grid-interactive efficient building (GEB) technologies. Two websites—the Clean Energy Clearinghouse and CleanEnergyTraining.org—housed over 70 educational resources. Over the course of the three-year project, 154,272 unique visitors accessed the learning materials. Learner feedback was overwhelmingly positive. Even through the end of the project, there was sustained demand for education and communication. A primary innovation of the project was to drive multiple complementary audiences to the same place. Building owners, designers, installation contractors and developers, authorities having jurisdiction (AHJs), and fire service personnel all benefit from a shared understanding of clean energy technologies, including safety and code-related requirements. When considering the impact on the target audience, the project team worked with partners and advisors to inform resource creation and delivery in such a way as to address key motivational factors of the target audience and compel each user to seek additional information on the topic and return to the Clean Energy Clearinghouse website as their central location for more information. Resources were intentionally developed to be concise—five to 15 minutes—and accessible, meaning not overly technical. Providing basic information demystified the technologies and invited the professional to explore additional learning opportunities. Awardee and partner collaboration was key to project success. IREC facilitated collaboration among the other Topic 2 awardees, Southface and New Buildings Institute (NBI). The three awardees shared relevant information gained through discovery and validation questionnaires that informed product development and reduced duplication of effort by coordinating the development of complementary, and not competing, educational resources. Inspired by this collaboration, IREC brought on additional partners even in the final year of the project. Five regional energy efficiency organizations were part of the project, which expanded the connection between efficiency and distributed energy resources. We also included resources on the Clearinghouse that were developed through other federally funded projects, such as the Buildings Energy Efficiency Frontiers & Innovation Technologies (BENEFIT) program. The website was developed with the learner in mind, and not solely the funding source. Feedback from stakeholders throughout the project, and especially in its final year, indicated the need for continued education and facilitated communication among stakeholders to further the safe and widespread adoption of clean energy.

14 SOLAR ENERGY↗
DOE OSTI2026

Predicting U 3 O 8 powder processing conditions: An AI/ML approach analyzing deep learning embeddings of SEM micrographs

High-resolution SEM images of uranium-oxide powders encode micro- and nanoscale clues to their synthesis route and calcination temperature. We trained a ResNet-50 model on 11 commercial-scale U₃O₈ classes, ammonium diuranate (ADU) or uranyl peroxide (H₂O₂) precursors calcined at temperatures ranging from 400 to 750 °C and added a 256-D projection head before the classifier to analyze the learned representation. The best of eight seeds reached 92.4 % accuracy on reserved testing data, but our focus is the structure of the embedding space rather than the accuracy and labels. We quantify class relatedness in the original 256-D space using centroid similarity and distributional distances, and we use Uniform Manifold Approximation Projection (UMAP) for visualization. ‘Unknown’ images from different preparation methods, SEM operators, and from the literature localized near the expected classes under a nearest-centroid analysis without retraining, as well as clustered in similar UMAP space. In conclusion, this embedding-centered workflow complements black-box classification by providing quantitative, similarity-based comparisons of U₃O₈ morphologies and reduces storage space by up to 98 % for image data used in millisecond vector search comparisons.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantifying dispersity in size and shape of nanoparticles from small-angle scattering data using machine learning based CREASE

Here, we use machine learning (ML) enhanced computational reverse engineering analysis of scattering experiments (CREASE) to interpret small-angle X-ray scattering (SAXS) data obtained from a system of nanoparticles without a priori knowledge of their exact shapes (e.g. spheres or ellipsoids), sizes (0.5–50 nm) and distributions. The SAXS measurements yielded three categories of scattering profiles exhibiting 'strong', 'weak' and 'no' features. Diminishing features (e.g. broadening or disappearing peaks) in scattering profiles have always been attributed to the presence of significant dispersity in the system. Such featureless SAXS data are not suitable for traditional analysis using analytical models. If one were to fit a relevant analytical model (e.g. the lmfit analytical model for polydisperse spheres) to these 'weak' and 'no' SAXS profiles from our nanoparticle systems, one would obtain non-unique interpretations of the data. Relying on electron microscopy to identify the distributions of nanoparticle shapes and sizes is also unfeasible, especially in high-throughput synthesis and characterization loops. In such situations, to identify the distributions of particle sizes and shapes that could be present in the sample, one must rely on methods like ML-CREASE to interpret the data quickly and output all relevant interpretations about the structure present in the system. The ML-CREASE optimization loop takes the experimental scattering profile as input and outputs multiple candidate solutions whose computed scattering profiles match the SAXS profile input. The ML-CREASE method outputs distributions of relevant structural features, such as the volume fraction of the nanoparticles in the system and the mean and standard deviation of the particle size and aspect ratio, assuming a type of distribution (e.g. normal, log-normal) for size and aspect ratio. We find that, for the SAXS profiles analyzed here, accounting for the shape dispersity along with size dispersity of the nanoparticles using ML-CREASE improved the match between the computed scattering profiles and input experimental profiles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Keystone Solar Future Project (KSFP)

The Keystone Solar Future Project (KSFP, also referred to as “Keystone Project” in the report) implements a cost-effective, secure, reliable, and safe technology platform that paves the way for future interconnected distributed energy resources (DER), creates a framework that enables high penetration of DER, and transforms the DER interconnection process. The project is important and necessary in a few aspects. First, the industry definition of Distributed Energy Resource Management System (DERMS) is not yet validated against field deployments and mostly implemented in small pilots relying on third party integration. Keystone project implements a direct plug and play communication to inverter based DER systems. Secondly, most interconnection application portal is not yet fully integrated with back-end system, thus lacks the capability to drive a complete and accurate modeling of DER assets into the planning and operational systems. Keystone project rolled out a fully integrated modeling process of DERs from interconnection to operational management. Lastly, customers were given an opportunity to learn about the advanced functions of the inverters and take full advantages of their benefits through participation in the pilot program. During the project, the technical effectiveness and economic feasibility of DER management were investigated and demonstrated in real life events and simulation studies. The project highlighted the importance of coordinated DER interconnection, installation and management with the rest of the distribution system.

14 SOLAR ENERGY↗
DOE OSTI2017

An Attack-Resilient Middleware Architecture for Grid Integration of Distributed Energy Resources

In recent years, the increasing penetration of Distributed Energy Resources (DERs) has made an impact on the operation of the electric power systems. In the grid integration of DERs, data acquisition systems and communications infrastructure are crucial technologies to maintain system economic efficiency and reliability. Since most of these generators are relatively small, dedicated communications investments for every generator are capital cost prohibitive. Combining real-time attack-resilient communications middleware with Internet of Things (IoTs) technologies allows for the use of existing infrastructure. In our paper, we propose an intelligent communication middleware that utilizes the Quality of Experience (QoE) metrics to complement the conventional Quality of Service (QoS) evaluation. Furthermore, our middleware employs deep learning techniques to detect and defend against congestion attacks. The simulation results illustrate the efficiency of our proposed communications middleware architecture.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2016

SU-F-R-08: Can Normalization of Brain MRI Texture Features Reduce Scanner-Dependent Effects in Unsupervised Machine Learning?

Purpose: To reduce differences in features calculated from MRI brain scans acquired at different field strengths with or without Gadolinium contrast. Methods: Brain scans were processed for 111 epilepsy patients to extract hippocampus and thalamus features. Scans were acquired on 1.5 T scanners with Gadolinium contrast (group A), 1.5T scanners without Gd (group B), and 3.0 T scanners without Gd (group C). A total of 72 features were extracted. Features were extracted from original scans and from scans where the image pixel values were rescaled to the mean of the hippocampi and thalami values. For each data set, cluster analysis was performed on the raw feature set and for feature sets with normalization (conversion to Z scores). Two methods of normalization were used: The first was over all values of a given feature, and the second by normalizing within the patient group membership. The clustering software was configured to produce 3 clusters. Group fractions in each cluster were calculated. Results: For features calculated from both the non-rescaled and rescaled data, cluster membership was identical for both the non-normalized and normalized data sets. Cluster 1 was comprised entirely of Group A data, Cluster 2 contained data from all three groups, and Cluster 3 contained data from only groups 1 and 2. For the categorically normalized data sets there was a more uniform distribution of group data in the three Clusters. A less pronounced effect was seen in the rescaled image data features. Conclusion: Image Rescaling and feature renormalization can have a significant effect on the results of clustering analysis. These effects are also likely to influence the results of supervised machine learning algorithms. It may be possible to partly remove the influence of scanner field strength and the presence of Gadolinium based contrast in feature extraction for radiomics applications.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Viable Economic Frameworks and Regulatory Barriers for Community Microgrids

Community microgrids – microgrids with more than one piece of customer- and utility-owned distribution equipment contained in the isolation boundary – are an option for providing resilience to meet targeted community and utility needs. Because multiple investors, including customers, are involved there is a lack of clarity around viable ownership models, roles and responsibilities, and compensation mechanisms. Together, these aspects describe an economic framework. To be viable, an economic framework not only needs to provide the possibility of all parties agreeing to the microgrid but also needs to meet regulatory guidelines. This report contains learnings from present-day community microgrid tariffs and programs, regulatory filings, and experiences shared within an interest group to highlight regulatory barriers to community microgrids and identify several viable economic frameworks for community microgrids.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Designing workflows for materials characterization

Experimental science is enabled by the combination of synthesis, imaging, and functional characterization organized into evolving discovery loop. Synthesis of new material is typically followed by a set of characterization steps aiming to provide feedback for optimization or discover fundamental mechanisms. However, the sequence of synthesis and characterization methods and their interpretation, or research workflow, has traditionally been driven by human intuition and is highly domain specific. Here, we explore concepts of scientific workflows that emerge at the interface between theory, characterization, and imaging. In this study, we discuss the criteria by which these workflows can be constructed for special cases of multiresolution structural imaging and functional characterization, as a part of more general material synthesis workflows. Some considerations for theory–experiment workflows are provided. We further pose that the emergence of user facilities and cloud labs disrupts the classical progression from ideation, orchestration, and execution stages of workflow development. To accelerate this transition, we propose the framework for workflow design, including universal hyperlanguages describing laboratory operation, ontological domain matching, reward functions and their integration between domains, and policy development for workflow optimization. These tools will enable knowledge-based workflow optimization; enable lateral instrumental networks, sequential and parallel orchestration of characterization between dissimilar facilities; and empower distributed research.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Machine Learning Potentials with the Iterative Boltzmann Inversion: Training to Experiment

Methodologies for training machine learning potentials (MLPs) with quantum-mechanical simulation data have recently seen tremendous progress. Experimental data have a very different character than simulated data, and most MLP training procedures cannot be easily adapted to incorporate both types of data into the training process. Here, we investigate a training procedure based on iterative Boltzmann inversion that produces a pair potential correction to an existing MLP using equilibrium radial distribution function data. By applying these corrections to an MLP for pure aluminum based on density functional theory, we observe that the resulting model largely addresses previous overstructuring in the melt phase. Interestingly, the corrected MLP also exhibits improved performance in predicting experimental diffusion constants, which are not included in the training procedure. The presented method does not require autodifferentiating through a molecular dynamics solver and does not make assumptions about the MLP architecture. Our results suggest a practical framework for incorporating experimental data into machine learning models to improve the accuracy of molecular dynamics simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The MolSSI QCArchive project: An open-source platform to compute, organize, and share quantum chemistry data

The Molecular Sciences Software Institute's (MolSSI) Quantum Chemistry Archive (QCArchive) project is an umbrella name that covers both a central server hosted by MolSSI for community data and the Python-based software infrastructure that powers automated computation and storage of quantum chemistry (QC) results. The MolSSI-hosted central server provides the computational molecular sciences community a location to freely access tens of millions of QC computations for machine learning, methodology assessment, force-field fitting, and more through a Python interface. Facile, user-friendly mining of the centrally archived quantum chemical data also can be achieved through web applications found at the website. The software infrastructure can be used as a standalone platform to compute, structure, and distribute hundreds of millions of QC computations for individuals or groups of researchers at any scale. The QCArchiveInfrastructure is open-source (BSD-3C), code repositories can be found at github, and releases can be downloaded via PyPI and Conda. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry Data Science > Computer Algorithms and Programming

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Improving an Acoustic Vehicle Detector Using an Iterative Self-Supervision Procedure

In many non-canonical data science scenarios, obtaining, detecting, attributing, and annotating enough high-quality training data is the primary barrier to developing highly effective models. Moreover, in many problems that are not sufficiently defined or constrained, manually developing a training dataset can often overlook interesting phenomena that should be included. To this end, we have developed and demonstrated an iterative self-supervised learning procedure, whereby models are successfully trained and applied to new data to extract new training examples that are added to the corpus of training data. Successive generations of classifiers are then trained on this augmented corpus. Using low-frequency acoustic data collected by a network of infrasound sensors deployed around the High Flux Isotope Reactor and Radiochemical Engineering Development Center at Oak Ridge National Laboratory, we test the viability of our proposed approach to develop a powerful classifier with the goal of identifying vehicles from continuously streamed data and differentiating these from other sources of noise such as tools, people, airplanes, and wind. Using a small collection of exhaustively manually labeled data, we test several implementation details of the procedure and demonstrate its success regardless of the fidelity of the initial model used to seed the iterative procedure. Finally, we demonstrate the method’s ability to update a model to accommodate changes in the data-generating distribution encountered during long-term persistent data collection.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Learning from many collider events at once

There have been a number of recent proposals to enhance the performance of machine learning strategies for collider physics by combining many distinct events into a single ensemble feature. To evaluate the efficacy of these proposals, we study the connection between single-event classifiers and multievent classifiers under the assumption that collider events are independent and identically distributed. We show how one can build optimal multievent classifiers from single-event classifiers, and we also show how to construct multievent classifiers such that they produce optimal single-event classifiers. This is illustrated for a Gaussian example as well as for classification tasks relevant for searches and measurements at the Large Hadron Collider. We extend our discussion to regression tasks by showing how they can be phrased in terms of parametrized classifiers. Empirically, we find that training a single-event (per-instance) classifier is more effective than training a multievent (per-ensemble) classifier, as least for the cases we studied, and we relate this fact to properties of the loss function gradient in the two cases. While we did not identify a clear benefit from using multievent classifiers in the collider context, we speculate on the potential value of these methods in cases involving only approximate independence, as relevant for jet substructure studies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

End-to-end microgrid protection using distributed data-driven methods

This paper introduces an end-to-end microgrid protection framework that offers real-time system monitoring, fault-related decision making, and circuit breaker control. This is achieved through the design of distributed data-driven techniques based on the support vector machine method, where each relay is responsible for distributed data collection, fault detection, fault localization, and fault isolation. Local communication is established among neighboring relays, fostering cooperative fault localization and isolation. This decentralized design not only reduces the computational and communication requirements but also enables the adaptability of each relay under varying operational dynamics. The proposed end-to-end protection framework was validated using MATLAB/Simulink simulations on a 100% renewable microgrid, achieving an accuracy of 93.1% with response time of 0.0523 s, in protecting against a range of fault scenarios that are characterized by various types, locations, impedances, load conditions, photovoltaic power levels, and microgrid operating modes.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

Characterizing soil water content variability across spatial scales from optimized high-resolution distributed temperature sensing technique

Fiber-optic Distributed Temperature Sensing, when combined with the Single-probe Heat-pulse technique can measure soil moisture (θ) across spatial scales. The key limitation of this system is in obtaining the relationship between soil thermal conductivity (λ) and θ for a specific field. Using the Department of Energy Atmospheric Radiation Measurement (ARM) site, this study tested a new methodology to account for the spatial variability in the λ-θ relationship using a Gaussian processes model. The resulting accurate θ measurements (RMSE = 0.03 m 3 m –3 ) were used to characterize the spatial variability of θ across scales and to develop an empirical equation that can correct for the changes in the θ spatial variability observed at different spatial resolutions. In addition, the number of required samples to accurately characterize θ and its variability over scales ranging from 5 m and 350 m were estimated. Finally, these findings provide key information to scale soil moisture from centimeters to hundreds of meters for process understanding.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Foundation models for atomistic simulation of chemistry and materials

Conventional computational methods for modeling chemical and materials systems are limited by system size and timescale, forcing a trade-off between quantum-mechanical accuracy and the sampling needed for realistic observables. Large language and vision foundation models — pre-trained on massive datasets using transformer architectures — have revolutionized many fields. It is thus interesting to ask whether a foundation model — subject to suitable data, parameter scaling and training — could enable learned simulations of chemistry and materials. Here, in this study, we review the field of machine-learned interatomic potentials (MLIPs) and posit that scaling up large and diverse chemical and materials datasets and highly expressive architectures using advanced training strategies should result in models that are: more efficient, transferable, robust to out-of-distribution scenarios, and easier to fine-tune to a variety of downstream physical observables than models trained from scratch on small datasets corresponding to specific, targeted atomistic simulation tasks. We provide specific criteria for creating such large-scale MLIP foundation models, coordinated strategies for their development, evaluation and deployment, and highlight potential emergent capabilities that could transform predictive simulations in chemistry and materials science and accelerate discovery across multiple technological domains.

Yuan, Eric C.-Y. [University of California, Berkel↗