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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 73 records · Page 4

Improving Trustworthiness of Data-Driven Power Grid Contingency Analysis With Bayesian Residual Graph Neural Networks

The evolving energy landscape requires novel tools to efficiently perform contingency analysis and reliability assessment of power grids, potentially in real-time. The high computational cost of traditional power flow solvers limits their applicability in practice. Machine learning (ML) surrogates such as deep neural networks (NNs) accelerate power flow solvers computations, enabling high-order contingency analysis and real-time decision-making by learning highly nonlinear functions and integrating grid topology via graph architectures. However, (graph) NNs lack predictive power away from training data and do not provide predictive confidence estimates. Here, we present a Bayesian residual graph NN that integrates knowledge from low-fidelity data via residual training and embeds granular quantification of uncertainties, improving trustworthiness critical for high-consequence decision-making. Applying Bayesian concepts to NNs is challenging due to the high-dimensionality of both the parameter space, complicating derivation of a meaningful prior, and the output space in large grid systems, requiring enhanced techniques to assess the predicted high-dimensional uncertainties. Our contributions include: (1) Deriving a prior for fully connected and graph NNs that leverages low-fidelity data to guide mean predictions and appropriately control prior predictive uncertainty. (2) Integrating this prior within an ensembling with anchoring scheme for efficient approximate posterior inference. (3) Deriving enhanced metrics to assess accuracy of both the mean and uncertainty predictions in high dimensions, appropriately accounting for correlations propagated through graph layers. The resulting Bayesian residual graph NN is tested on a contingency analysis task for 14-bus and 118-bus grids.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

Quantum Machine Learning Applications in High-Energy Physics

Some of the most significant achievements of the modern era of particle physics, such as the discovery of the Higgs boson, have been made possible by the tremendous effort in building and operating large-scale experiments like the Large Hadron Collider or the Tevatron. In these facilities, the ultimate theory to describe matter at the most fundamental level is constantly probed and verified. These experiments often produce large amounts of data that require storing, processing, and analysis techniques that continually push the limits of traditional information processing schemes. Thus, the High-Energy Physics (HEP) field has benefited from advancements in information processing and the development of algorithms and tools for large datasets. More recently, quantum computing applications have been investigated to understand how the community can benefit from the advantages of quantum information science. Nonetheless, to unleash the full potential of quantum computing, there is a need to understand the quantum behavior and, thus, scale up current algorithms beyond what can be simulated in classical processors. In this work, we explore potential applications of quantum machine learning to data analysis tasks in HEP and how to overcome the limitations of algorithms targeted for Noisy Intermediate-Scale Quantum (NISQ) devices.

Delgado, Andrea↗

I/O in Machine Learning Applications on HPC Systems: A 360-degree Survey

Growing interest in Artificial Intelligence (AI) has resulted in a surge in demand for faster methods of Machine Learning (ML) model training and inference. This demand for speed has prompted the use of high performance computing (HPC) systems that excel in managing distributed workloads. Because data is the main fuel for AI applications, the performance of the storage and I/O subsystem of HPC systems is critical. In the past, HPC applications accessed large portions of data written by simulations or experiments or ingested data for visualizations or analysis tasks. ML workloads perform small reads spread across a large number of random files. This shift of I/O access patterns poses several challenges to modern parallel storage systems. In this paper, we survey I/O in ML applications on HPC systems, and target literature within a 6-year time window from 2019 to 2024. We define the scope of the survey, provide an overview of the common phases of ML, review available profilers and benchmarks, examine the I/O patterns encountered during offline data preparation, training, and inference, and explore I/O optimizations utilized in modern ML frameworks and proposed in recent literature. Lastly, we seek to expose research gaps that could spawn further R&D.

97 MATHEMATICS AND COMPUTING↗

MoorPy (Quasi-Static Mooring Analysis in Python)

MoorPy is a quasi-static mooring model and a suite of associated functions for mooring system analysis. The core model supports quasi-static analysis of moored floating systems including any arrangement of mooring lines and floating platforms. It solves the distributed position and tension of each mooring line segment using standard catenary equations. Floating platforms can be represented with linear hydrostatic characteristics. MoorPy automatically computes a floating system's equilibrium state and can be queried to identify a mooring system's nonlinear force-displacement relationships. Linearized stiffness matrices are efficiently computed using semi-analytic Jacobians. MoorPy also includes plotting functions and a library of mooring component property and cost coefficients. MoorPy can be used directly from Python scripts to perform mooring design and analysis tasks, or it can be coupled with other tools to compute quasi-static mooring reactions as part of a larger simulation.

Hall, Mathew↗

TalkPipe

SAND2025-11168O TalkPipe is a software tool to help users create and manage complex data analysis tasks involving Large Language Models. Its easy-to-use interface allows users to combine different analytical processes. TalkPipe includes a Python library, a scripting language, and can be run in a Docker container, making it simple to customize and extend. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Bauer, Travis [Sandia National Lab. (SNL-CA), Live↗

artdaq

The artdaq toolkit is a data-acquisition framework designed for high-energy physics experiments. It provides a flexible, reliable backbone for data transfers and has several locations where users can perform custom analysis tasks using the art framework.

Flumerfelt, EricL. [Fermi National Accelerator Lab↗

RAMSeS: Rapid Analysis of Mission Software Systems

Over the past few decades, software has become ubiquitous as it has been integrated into nearly every aspect of society, including household appliances, consumer electronics, industrial control systems, public utilities, government operations, and military systems. Consequently, many critical national security questions can no longer be answered convincingly without understanding software, including its purpose, its capabilities, its flaws, its communication, or how it processes and stores data. As software continues to become larger, more complex, and more widespread, our ability to answer important mission questions and reason about software in a timely way is falling behind. Today, to achieve such understanding of third-party software, we rely predominantly on the ability of reverse engineering experts to manually answer each particular mission question for every software system of interest. This approach often requires heroic human effort that nevertheless fails to meet current mission needs and will never scale to meet future needs. The result is an emerging crisis: a massive and expanding gap between the national security need to answer mission questions about software and our ability to do so. Sandia National Laboratories has established the Rapid Analysis of Mission Software Systems (RAMSeS) effort, a collaborative long-term effort aimed at dramatically improving our nation’s ability to answer mission questions about third-party software by growing an ecosystem of tools that augment the human reverse engineer through automation, interoperability, and reuse. Focusing on static analysis of binary programs, we are attempting to identify reusable software analysis components that advance our ability to reason about software, to automate useful aspects of the software analysis process, and to integrate new methodologies and capabilities into a working ecosystem of tools and experts. We aim to integrate existing tools where possible, adapt tools when modest modifications will enable them to interoperate, and implement missing capability when necessary. Although we do hope to automate a growing set of analysis tasks, we will approach this goal incrementally by assisting the human in an ever-widening range of tasks.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Status Update on the High Precision Isotopic Measurements on High Burnup LWR Fuel in 2020

The US Department of Energy (DOE) Office of Nuclear Energy (NE) is currently investigating the feasibility of directly disposing dual-purpose (storage and transportation) canisters (DPCs) in a spent nuclear fuel (SNF) repository. Criticality during the repository performance period (10,000 years or more) is one of the major concerns related to direct disposal of DPCs, specifically as the system undergoes degradation in the repository environment and timeframe. Oak Ridge National Laboratory (ORNL) is developing an as-loaded criticality analysis methodology using full (actinides + fission products) burnup credit that exploits the inherent criticality margin associated with actual canister-specific loading configuration. Burnup credit criticality analysis requires validation of the depletion/decay codes used to generate the burned isotopic inventory of an assembly by comparing the code-predicted inventory with experimentally determined isotopic data. Currently, isotopic measurement data for boiling water reactors (BWR) SNF are limited, and additional measurements will be highly beneficial for BWR burnup credit analysis, which is essential to demonstrate disposability of BWR DPCs. Moreover, new pressurized water reactor (PWR) samples of isotopic measurements will expand the PWR sample population and consequently will greatly improve sample statistics. In turn, this will reduce uncertainty in the computational determination of the isotopic composition of commercial SNF and eliminate additional penalties currently used for lack of data. As part of the isotopic analysis task, eight diverse, high burnup (HBU) samples from several PWR rods are being dissolved and isotopically analyzed to provide high-quality measurement data for PWR SNF to reducing the uncertainties associated with PWR isotopic depletion validation. The isotopics of interest focus on nuclides important to burnup credit, shielding, and decay heat in PWR SNF. Additionally, eight high burnup BWR fuel samples from the Limerick nuclear power plant have been identified for measurement to support reducing uncertainties associated with BWR isotopic depletion validation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Classification of Orbits in Poincare Maps Using Machine Learning

Poincare plots, also called Poincare maps, are used by plasma physicists to understand the behavior of magnetically confined plasma in numerical simulations of a tokamak. These plots are created by the intersection of field lines with a two-dimensional poloidal plane that is perpendicular to the axis of the torus representing the tokamak. A plot is composed of multiple orbits, each created by a different field line as it goes around the torus. Each orbit can have one of four distinct shapes, or classes, that indicate changes in the topology of the magnetic fields confining the plasma. Given the (x, y) coordinates of the points that form an orbit, the analysis task is to assign a class to the orbit, a task that appears ideally suited for a machine learning approach. In this paper, we describe how we overcame two major challenges in solving this problem - creating a high-quality training set, with few mislabeled orbits, and converting the coordinates of the points into features that are discriminating, despite the variation within the orbits of a class and the apparent similarities between orbits of different classes. Our automated approach is not only more objective and accurate than visual classification, but is also less tedious, making it easier for plasma physicists to analyze the topology of magnetic fields from numerical simulations of the tokamak.

97 MATHEMATICS AND COMPUTING↗

Vectorization of Dynamic Subgraphs via Generative Models (Final Report)

An important class of data analysis tasks stem from comparing subsets of connected records within massive sets of complex relational data. A common approach is to represent each set of connected records with a small graph, or set of data entities (graph vertices) and their relationships (graph edges), and efficient methods to gauge similarity for pairs of graphs are of high interest. This project concentrated on dynamic graphs, where each edge record has an associated timestamp denoting the time of observation. Pre-existing techniques for comparing dynamic graphs concentrate on either computing graph edit distance (number of vertex and edge deletion, addition, and timestamp modifications) or vectorizing the graph with counts of a limited set of dynamic graph motifs (tiny fundamental subgraphs) and computing distances between the vectors. These approaches are less able to see similarities in graphs that are fairly different in size but come from identical graph generation processes. The motif counting approach can be improved for graphs from the same process, but suffers from requiring many types of motifs meaning it is expensive. Moreover, many motifs are not present for small graphs, meaning realizing a a much larger graph came from the same process is difficult.

97 MATHEMATICS AND COMPUTING↗

Documentation for Python Automation in CYME for DER Hosting Capacity Analysis of Different Feeder Configurations

This file provides the documentation for several Python scripts that were developed by Sandia National Laboratories to enhance the automation and customization capabilities for performing various distribution system planning and analysis tasks in CYME. Specifically, these scripts (.py files detailed in Figure 1) enable the user to evaluate different distribution system configurations and the resulting impacts on hosting capacity results and other metrics. In general, these scripts—and the accompanying documentation—provide the foundation upon which future customized tools can be created. For example, the scripts show how to extract and modify parameters of various circuit components, set up and run analyses using built-in CYME tools (iteratively), and export reports for further evaluations and comparisons. Thus, the capabilities and syntaxes used in the scripts can be adapted and leveraged for countless other objectives.

97 MATHEMATICS AND COMPUTING↗

A Review on Machine Learning for Neutrino Experiments

Neutrino experiments study the least understood of the Standard Model particles by observing their direct interactions with matter or searching for ultra-rare signals. The study of neutrinos typically requires overcoming large backgrounds, elusive signals, and small statistics. The introduction of state-of-the-art machine learning tools to solve analysis tasks has made major impacts to these challenges in neutrino experiments across the board. Machine learning algorithms have become an integral tool of neutrino physics, and their development is of great importance to the capabilities of next generation experiments. An understanding of the roadblocks, both human and computational, and the challenges that still exist in the application of these techniques is critical to their proper and beneficial utilization for physics applications. This review presents the current status of machine learning applications for neutrino physics in terms of the challenges and opportunities that are at the intersection between these two fields.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Performance Evaluation of Python Based Data Analytics Frameworks in Summit: Early Experiences

The explosion in the volumes of data generated from ever-larger simulation campaigns and experiments or observations necessitates competent tools for data wrangling and analysis). While the Oak Ridge Leadership Computing Facility (OLCF) provides a variety of tools to perform data wrangling and data analysis tasks, Python based tools often lack scalability, or the ability to fully exploit the computational capability of OLCF’s Summit supercomputer. NVIDIA RAPIDS and Dask offer a promising solution to accelerate and distribute data analytics workloads from personal computers to heterogeneous supercomputing systems. We discuss early performance evaluation results of RAPIDS and Dask on Summit to understand their capabilities, scalability, and limitations. Our evaluation includes a subset of RAPIDS libraries, i.e., cuDF, cuML, and cuGraph, and Chainer’s CuPy, and their multi-GPU variants when available.We also draw on the observed trends from the performance evaluation results to discuss best practices for maximizing performance.

Hernandez Arreguin, Benjamin↗

Heterogeneous Visualization: A Call for Empirically Driven Technology Advancement and Adoption; Preprint

Our ability to generate data from simulations and experimental platforms is generally outpacing our ability to analyze those data efficiently and effectively. There are a growing number and variety of possible visualization display modalities, from commodity head-mounted displays to large-scale immersive environments, from desktop and touch displays to high-resolution display walls. Many of these visualization technologies and visual environments are rapidly evolving and could revolutionize analysis for certain classes of complex scientific and engineering data. However, the choice of what technology or combination of technologies to use has historically been largely ad hoc and lacks a carefully validated understanding of how to best utilize different visualization technologies to advance the science. To maximize the impact of our data and analyses, it is imperative that we use the most effective visualization environments for the analysis task at hand.

heterogeneous visualization↗

PV Validation Hub

The Validation Hub will be a clearinghouse for the transfer of novel algorithms and software from the PV research community to industry. Potential algorithms tested in the Hub could include the estimation of various PV loss factors and the detection of various operational issues. The primary function of the Hub will be for developers to submit executable code which will run on hosted data sets. Developers will receive private reports on the accuracy and performance (e.g., run-time) of the submitted algorithms, and public high level summaries will be hosted. These summaries will indicate the organization who submitted the algorithm (e.g., links to GitHub pages, documentation websites, etc.), high-level accuracy metrics, and standardized performance metrics. These results will be stored in a publicly available database, accessible through the Hub, with the ability for users to sort and filter the results. In short, the Hub will be presented to public users as a collection of interactive leaderboards, organized around specific analysis tasks pertinent to the PV data science community. These tasks include things such as the estimation of various PV loss factors and the detection of various operational issues. We will present progress on the development of this hub, including preliminary results of comparative validation of PV data science algorithms and progress towards building the platform itself.

algorithm↗

Traveler: Navigating Task Parallel Traces for Performance Analysis

Understanding the behavior of software in execution is a key step in identifying and fixing performance issues. This is especially important in high performance computing contexts where even minor performance tweaks can translate into large savings in terms of computational resource use. To aid performance analysis, developers may collect an execution trace —a chronological log of program activity during execution. As traces represent the full history, developers can discover a wide array of possibly previously unknown performance issues, making them an important artifact for exploratory performance analysis. However, interactive trace visualization is difficult due to issues of data size and complexity of meaning. Traces represent nanosecond-level events across many parallel processes, meaning the collected data is often large and difficult to explore. The rise of asynchronous task parallel programming paradigms complicates the relation between events and their probable cause. Here, to address these challenges, we conduct a continuing design study in collaboration with high performance computing researchers. We develop diverse and hierarchical ways to navigate and represent execution trace data in support of their trace analysis tasks. Through an iterative design process, we developed Traveler , an integrated visualization platform for task parallel traces. Traveler provides multiple linked interfaces to help navigate trace data from multiple contexts. We evaluate the utility of Traveler through feedback from users and a case study, finding that integrating multiple modes of navigation in our design supported performance analysis tasks and led to the discovery of previously unknown behavior in a distributed array library.

97 MATHEMATICS AND COMPUTING↗

Topological data analysis of task-based fMRI data from experiments on schizophrenia

We use methods from computational algebraic topology to study functional brain networks, in which nodes represent brain regions and weighted edges represent similarity of fMRI time series from each region. With these tools, which allow one to characterize topological invariants such as loops in high-dimensional data, we are able to gain understanding into low-dimensional structures in networks in a way that complements traditional approaches based on pairwise interactions. In the present paper, we analyze networks constructed from task-based fMRI data from schizophrenia patients, healthy controls, and healthy siblings of schizophrenia patients using persistent homology, which allows us to explore the persistence of topological structures such as loops at different scales in the networks. We use persistence landscapes, persistence images, and Betti curves to create output summaries from our persistent-homology calculations, and we study the persistence landscapes and images using k-means clustering and community detection. Based on our analysis of persistence landscapes, we find that the members of the sibling cohort have topological features (specifically, their 1-dimensional loops) that are distinct from the other two cohorts. From the persistence images, we are able to distinguish all three subject groups and to determine the brain regions in the loops (with four or more edges) that allow us to make these distinctions.

60 APPLIED LIFE SCIENCES↗

WHOLESCALE - Water & Hole Observations Leverage Effective Stress Calculations And Lessen Expenses (Final Technical Report 2020 - 2024)

The WHOLESCALE acronym stands for Water & Hole Observations Leverage Effective Stress Calculations and Lessen Expenses. The goal of the WHOLESCALE project is to simulate the spatial distribution and temporal evolution of stress in the geothermal system at San Emidio in Nevada, United States. To reach this goal, the WHOLESCALE team has developed a methodology to incorporate and interpret data from four methods of measurement into a multi-physics model that couples thermal, hydrological, and mechanical (T H-M) processes. The WHOLESCALE team has applied this methodology at the San Emidio geothermal field, located ~100 km north of Reno, Nevada in the northwestern Basin and Range province. The WHOLESCALE team includes 30 individuals working at two universities, two national laboratories, and one industry partner. Two master-degree students and five post-doctoral researchers have gained professional experience and earned partial financial support via the WHOLESCALE project. The WHOLESCALE team has taken advantage of the perturbations created by changes in pumping operations during planned shutdowns in 2016, 2021, and 2022 to infer temporal changes in the state of stress in the geothermal system at San Emidio, Nevada, U.S. The WHOLESCALE results support the working hypothesis that increasing pore-fluid pressure reduces the effective normal stress acting across fault zones. During normal operations, pumping in deep production wells decreases fluid pressures and thus increases the effective normal stresses on faults, reducing microseismicity. During planned shutdowns, the cessation of production increases pore-fluid pressure and reduces effective normal stress. The WHOLESCALE products generated during the 4-year period between 2020 and 2024 include: three articles published in the open-access, peer-reviewed scientific literature, two master’s theses, 20 presentations or papers at scientific conferences, and 17 data sets available on public repositories. The WHOLESCALE project has been completed in two phases that included three performance periods separated by two Go/No-go Stage Gate Reviews. Tasks were classified by data type (i.e., Geologic Structure, Borehole, Geodesy, Hydrology, Seismology, and Modeling). The first phase of the project started July 31, 2020 and included ongoing project coordination (Task 1), a project kickoff (Task 2), analysis of existing data (Task 3), development of the initial stress model & deployment design (Task 4), and Go/No-go Decision Point #1 (Task 5). Phase II began with implementing the 2022 deployment (Task 6), followed by Go/No-go Decision Point #2 (Task 7) The remainder of Phase II consisted of analyzing data collected during deployment (Task 8), calibration of the stress model on all observations (Task 9), and the Final Review (August 23, 2024) & Reporting (Task 10).

15 GEOTHERMAL ENERGY↗