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NASA NTRS2015

Global Precipitation Measurement Mission Launch and Commissioning

During launch and early operation of the Global Precipitation Measurement (GPM) Mission, the Guidance, Navigation, and Control (GN&C) analysis team encountered four main on-orbit anomalies. These include: (1) unexpected shock from Solar Array deployment, (2) momentum buildup from the Magnetic Torquer Bars (MTBs) phasing errors, (3) transition into Safehold due to albedo induced Course Sun Sensor (CSS) anomaly, and (4) a flight software error that could cause a Safehold transition due to a Star Tracker occultation. This paper will discuss ways GN&C engineers identified the anomalies and tracked down the root causes. Flight data and GN&C on-board models will be shown to illustrate how each of these anomalies were investigated and mitigated before causing any harm to the spacecraft. On May 29, 2014, GPM was handed over to the Mission Flight Operations Team after a successful commissioning period. Currently, GPM is operating nominally on orbit, collecting meaningful scientific data that will significantly improve our understanding of the Earth's climate and water cycle.

Guidance Navigation and Control↗

DOE OSTI2020

The moving target of visualization software for an increasingly complex world

Visualization has evolved into a mature scientific field and it has also become widely accepted as a standard approach in diverse fields, including physics, life sciences, and business intelligence. However, despite its successful development, there are still many open research questions that require customized implementations in order to explore and establish concepts, and to perform experiments and take measurements. Many methods and tools have been developed and published but most are stand-alone prototypes and have not reached a mature state that can be used in a reliable manner by collaborating domain scientists or a wider audience. In this study, we discuss the challenges, solutions, and open research questions that affect the development of sophisticated, relevant, and novel scientific visualization solutions with minimum overheads. Furthermore, we summarize and discuss the results of a recent National Institute of Informatics Shonan seminar on these topics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

PyTUQ: Python Toolkit for Uncertainty Quantification

SAND2025-03661O PyTUQ is a user-friendly software toolkit designed to help researchers and professionals understand and manage uncertainty in several scientific fields. By providing tools for analyzing how uncertainties affect outcomes, PyTUQ can be applied in areas such as energy production, and biology. Its unique approach allows users to make more informed decisions by assessing risks and improving predictions. Whether you're studying combustion processes or exploring complex biological systems, PyTUQ empowers you to gain deeper insights and enhance the reliability of your results. 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.

SciDAC↗

DOE OSTI2023

Enhancing Monte Carlo Workflows for Nuclear Reactor Analysis with Metamodel-Driven Modeling

Monte Carlo codes are essential components of many reactor physics simulation workflows as high-fidelity continuous-energy neutron transport solvers. Among Monte Carlo radiation transport codes, MCNP is particularly notable due to its diverse simulation capabilities, large user base, and long validation history. Despite being a powerful simulation tool, MCNP provides limited capabilities to allow automated execution, model transformation, or support for user-defined logic and abstractions that limit its compatibility with modern workflows. Here, to better integrate MCNP into a modern scientific workflow, we have developed an intuitive yet full-featured MCNP Application Program Interface (API) in Python, named MCNPy, which provides a specialized set of classes for MCNP input development. Moreover, to guarantee that our reading, writing, and modeling capabilities remain self-consistent (and to render the huge scope of the MCNP API manageable), we have adopted a strategy of model-driven software development in which a generalized model of the MCNP input format has been created. From this generalized model, or “metamodel,” problem-specific implementations such as an engine for input validation or a codebase for programmatic operations may be automatically generated. Since MCNPy primarily acts as a Python front-end to the underlying Java API that directly interfaces with the metamodel, it is intrinsically linked to the metamodel and thus remains maintainable. With MCNPy, users can programmatically read, write, and modify any syntactically valid MCNP input file regardless of its origin. These capabilities allow users to automate complicated tasks like design optimization and model translation for nuclear systems. As examples, this work demonstrates the use of MCNPy to find the critical radius of a plutonium sphere and to translate a 9000+ line MCNP input file into a corresponding OpenMC model.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

PlasmoData.jl — A Julia framework for modeling and analyzing complex data as graphs

Datasets encountered in scientific and engineering applications appear in complex formats (e.g., images, multivariate time series, molecules, video, text strings, networks). Graph theory provides a unifying framework to model such datasets and enables the use of powerful tools that can help analyze, visualize, and extract value from data. In this work, we present PlasmoData.jl, an open-source, Julia framework that uses concepts of graph theory to facilitate the modeling and analysis of complex datasets. The core of our framework is a general data modeling abstraction, which we call a DataGraph. We show how the abstraction and software implementation can be used to represent diverse data objects as graphs and to enable the use of tools from topology, graph theory, and machine learning (e.g., graph neural networks) to conduct a variety of tasks. We illustrate the versatility of the framework by using real datasets: (i) an image classification problem using topological data analysis to extract features from the graph model to train machine learning models; (ii) a disease outbreak problem where we model multivariate time series as graphs to detect abnormal events; and (iii) a technology pathway analysis problem where we highlight how we can use graphs to navigate connectivity. Further, our discussion also highlights how PlasmoData.jl leverages native Julia capabilities to enable compact syntax, scalable computations, and interfaces with diverse packages. Overall, we show that the DataGraph abstraction and PlasmoData.jl Julia package are able to model data within graphs and enable useful analysis.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2020

Sphynx

Sphynx is a software library for parallel graph partitioning and load balancing. It partitions a set of vertices in a graph such that the vertex parts are balanced, and the edge cut is approximately minimized. The primary use case is to partition a computational graph into smaller tasks that can be assigned to processors (cores) for efficient parallel computing. Sphynx is based on the Trilinos scientific computing toolkit so can run on both multi-CPU and multi-GPU systems. SAND2020-12183 M 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.

Boman, Erik↗

DOE OSTI2025

Machine Learning-Driven Conservative-to-Primitive Conversion in Hybrid Piecewise Polytropic and Tabulated Equations of State

We present a novel machine learning (ML)-based method to accelerate conservative-to-primitive inversion, focusing on hybrid piecewise polytropic and tabulated equations of state. Traditional root-finding techniques are computationally expensive, particularly for large-scale relativistic hydrodynamics simulations. To address this, we employ feedforward neural networks (NNC2PS and NNC2PL), trained in PyTorch (2.0+) and optimized for GPU inference using NVIDIA TensorRT (8.4.1), achieving significant speedups with minimal accuracy loss. The NNC2PS model achieves 𝐿 1 and 𝐿 ∞ errors of 4.54 × 10 −7 and 3.44 × 10−6, respectively, while the NNC2PL model exhibits even lower error values. TensorRT optimization with mixed-precision deployment substantially accelerates performance compared to traditional root-finding methods. Specifically, the mixed-precision TensorRT engine for NNC2PS achieves inference speeds approximately 400 times faster than a traditional single-threaded CPU implementation for a dataset size of 1,000,000 points. Ideal parallelization across an entire compute node in the Delta supercomputer (dual AMD 64-core 2.45 GHz Milan processors and 8 NVIDIA A100 GPUs with 40 GB HBM2 RAM and NVLink) predicts a 25-fold speedup for TensorRT over an optimally parallelized numerical method when processing 8 million data points. Moreover, the ML method exhibits sub-linear scaling with increasing dataset sizes. We release the scientific software developed, enabling further validation and extension of our findings. By exploiting the underlying symmetries within the equation of state, these findings highlight the potential of ML, combined with GPU optimization and model quantization, to accelerate conservative-to-primitive inversion in relativistic hydrodynamics simulations.

conservative-to-primitive conversion↗

DOE OSTI2023

Advanced Simulation and Computing: ASC FY24 Implementation Plan

The DOE National Nuclear Security Administration (NNSA) Stockpile Stewardship Program (SSP) is an integrated technical program for maintaining the safety, security, and reliability of the U.S. nuclear stockpile. The SSP incorporates nuclear test data, computational modeling and simulation, and experimental facilities to advance understanding of nuclear weapons. The suite of data analyzed comes from activities including previous nuclear tests, stockpile surveillance, experimental research, and development and engineering programs. This integrated national program requires the continued use of experimental facilities and the computational capabilities to support the SSP missions. These component parts, in addition to an appropriately scaled production capability, enable NNSA to support stockpile requirements. The ultimate goal of the SSP, and thus of the Advanced Simulation and Computing (ASC) program, is to ensure that the U.S. maintains a safe, secure, and effective strategic deterrent. The ASC program is a cornerstone of the SSP, providing simulation capabilities and computational resources to support the annual stockpile assessment and certification process, study advanced nuclear weapons design and manufacturing processes, analyze accident scenarios and weapons aging, and provide the tools to enable stockpile Life Extension Programs (LEPs) and the resolution of Significant Finding Investigations (SFIs). This work requires a balance of resources, including technical staff, hardware, simulation software, and computer science solutions. The ASC program focuses on increasing the predictive capabilities in a three-dimensional (3D) simulation environment while maintaining support to the SSP. The Program continues to improve its unique tools for understanding and solving progressively more difficult stockpile problems (sufficient resolution, dimensionality, and scientific details), and quantifying critical margins and uncertainties. Resolving each issue requires increasingly difficult analyses because the aging process has progressively moved the stockpile further from the original test base. While the focus remains on the U.S. nuclear weapons program, where possible, the Program also enables the use of high-performance computing (HPC) and simulation tools to address broader national security needs, such as foreign nuclear weapon assessments and nuclear counterterrorism. The 2022 Nuclear Posture Review (NPR) calls for NNSA to “deliver a modern, adaptive nuclear security enterprise based on an integrated strategy for risk management, production-based resilience, science and technology innovation, and workforce initiatives.” Furthermore, “NNSA will establish a Science and Technology Innovation Initiative to accelerate the integration of science and technology (S&T) throughout its activities.” Executing this strategy necessitates the continued emphasis on developing and sustaining high-quality scientific and engineering staff, as well as supporting computational and experimental capabilities. These components constitute the foundation of the nuclear weapons program. The continued success of the SSP and LEPs is predicated upon the ability to credibly certify the stockpile, without a return to underground nuclear tests (UGTs). Shortly after the nuclear test moratorium entered into force in 1992, the Accelerated Strategic Computing Initiative (ASCI) was established to provide an extensive simulation capability to underpin stockpile certification. While computing and simulation have always been essential to the success of the nuclear weapons program, the program goal of ASCI was to execute NNSA’s vision of using these tools in support of the stockpile stewardship mission. The ASCI program was essential to the successful demonstration of the SSP, providing critical nuclear weapons simulation and modeling capabilities. ASCI officially evolved into the ASC program in fiscal year (FY) 2005, but the mission remains essentially the same: provide the simulation and computational capabilities that underpin the ability to maintain a safe, secure, effective nuclear weapon stockpile, without returning to underground nuclear testing. The capabilities that the ASC program provides at the national laboratories play a vital role in the nuclear security enterprise and are necessary for fulfilling the stockpile stewardship and life extension requirements outlined for NNSA. The Program develops modern simulation tools that provide insights into stockpile aging issues, provide the computational and simulation tools that enable designers and analysts to certify the current stockpile and life-extended nuclear weapons, and inform the decision-making process when any modifications in nuclear warheads or the associated manufacturing processes are deemed necessary. Furthermore, ASC is enhancing the predictive simulation capabilities that are essential to evaluate weapons effects, design experiments, and ensure test readiness. The ASC program continues to improve its unique tools to solve stockpile problems— with a focus on sufficient resolution, dimensionality, and scientific detail—to enable Quantification of Margins and Uncertainties (QMU) and to resolve the increasingly difficult analyses needed for stockpile stewardship. The needs of the Stockpile Management and Production Modernization programs (formerly Directed Stockpile Work) also drive the requirements for simulation and computational resources. These requirements include planned LEPs, stockpile support activities, and mitigation efforts against the potential for technical surprise. All of the weapons within the current stockpile are in some stage of the life extension process. The simulation and computational capabilities are crucial for successful execution of these life extensions and for ensuring NNSA can certify these life-extended weapons without conducting a UGT.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1994

PI in the sky: The astronaut science advisor on SLS-2

The Astronaut Science Advisor (ASA, also known as Principal-Investigator-in-a-Box) is an advanced engineering effort to apply expert systems technology to experiment monitoring and control. Its goal is to increase the scientific value of information returned from experiments on manned space missions. The first in-space test of the system will be in conjunction with Professor Larry Young's (MIT) vestibulo-ocular 'Rotating Dome' experiment on the Spacelab Life Sciences 2 mission (STS-58) in the Fall of 1993. In a cost-saving effort, off-the-shelf equipment was employed wherever possible. Several modifications were necessary in order to make the system flight-worthy. The software consists of three interlocking modules. A real-time data acquisition system digitizes and stores all experiment data and then characterizes the signals in symbolic form; a rule-based expert system uses the symbolic signal characteristics to make decisions concerning the experiment; and a highly graphic user interface requiring a minimum of user intervention presents information to the astronaut operator. Much has been learned about the design of software and user interfaces for interactive computing in space. In addition, we gained a great deal of knowledge about building relatively inexpensive hardware and software for use in space. New technologies are being assessed to make the system a much more powerful ally in future scientific research in space and on the ground.

Hazelton, Lyman R.↗

NASA NTRSDate not supplied

Scientific Content Curation in an Open Science Era

Today’s open science environment, in combination with the Big Data era, means more scientific data, software, tools, documentation, publications and other resources are available than ever. The promise of the open science era is that scientists will spend less time reinventing the wheel and more time doing actionable research. Yet navigating this vast and complex information landscape can feel overwhelming to scientists trying to get their bearings. In this presentation, we define and discuss the importance of scientific content curation for enhancing discovery and use of scientific data and information. We also share two examples of scientific content curation in action: the Catalog of Archived Suborbital Earth Science Investigations (CASEI) and the Science Discovery Engine (SDE).

Kaylin Bugbee↗

DOE OSTI2025

Report of the 2025 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science

This report summarizes insights from the 2025 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science, which convened more than 40 experts from national laboratories, academia, industry, and community organizations to chart a path toward more powerful, sustainable, and collaborative scientific software ecosystems. To address urgent challenges at the intersection of high-performance computing (HPC), AI, and scientific software, participants envisioned agile, robust ecosystems built through socio-technical co-design—the intentional integration of social and technical components as interdependent parts of a unified strategy. This approach combines advances in AI, HPC, and software with new models for cross-disciplinary collaboration, training, and workforce development. Key recommendations include building modular, trustworthy AI-enabled scientific software systems; enabling scientific teams to integrate AI systems into their workflows while preserving human creativity, trust, and scientific rigor; and creating innovative training pipelines that keep pace with rapid technological change. Pilot projects were identified as near-term catalysts, with initial priorities focused on hybrid AI/HPC infrastructure, cross-disciplinary collaboration and pedagogy, responsible AI guidelines, and prototyping of public-private partnerships. This report presents a vision of next-generation ecosystems for scientific computing where AI, software, hardware, and human expertise are interwoven to drive discovery, expand access, strengthen the workforce, and accelerate scientific progress.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Evaluating causal‐based feature selection for fuel property prediction models

Abstract In‐silico screening of novel biofuel molecules based on chemical and fuel properties is a critical first step in the biofuel evaluation process due to the significant volumes of samples required for experimental testing, the destructive nature of engine tests, and the costs associated with bench‐scale synthesis of novel fuels. Predictive models are limited by training sets of few existing measurements, often containing similar classes of molecules that represent just a subset of the potential molecular fuel space. Software tools can be used to generate every possible molecular descriptor for use as input features, but most of these features are largely irrelevant and training models on datasets with higher dimensionality than size tends to yield poor predictive performance. Feature selection has been shown to improve machine learning models, but correlation‐based feature selection fails to provide scientific insight into the underlying mechanisms that determine structure–property relationships. The implementation of causal discovery in feature selection could potentially inform the biofuel design process while also improving model prediction accuracy and robustness to new data. In this study, we investigate the benefits causal‐based feature selection might have on both model performance and identification of key molecular substructures. We found that causal‐based feature selection performed on par with alternative filtration methods, and that a structural causal model provides valuable scientific insights into the relationships between molecular substructures and fuel properties.

Nguyen, Bernard↗

NASA NTRS2017

The Integrated Medical Model: Outcomes from Independent Review

In 2016, the Integrated Medical Model (IMM) v4.0 underwent an extensive external review in preparation for transition to an operational status. In order to insure impartiality of the review process, the Exploration Medical Capabilities Element of NASA's Human Research Program convened the review through the Systems Review Office at NASA Goddard Space Flight Center (GSFC). The review board convened by GSFC consisted of persons from both NASA and academia with expertise in the fields of statistics, epidemiology, modeling, software development, aerospace medicine, and project management (see Figure 1). The board reviewed software and code standards, as well as evidence pedigree associated with both the input and outcomes information. The board also assesses the models verification, validation, sensitivity to parameters and ability to answer operational questions. This talk will discuss the processes for designing the review, how the review progressed and the findings from the board, as well as summarize the IMM project responses to those findings. Overall, the board found that the IMM is scientifically sound, represents a necessary, comprehensive approach to identifying medical and environmental risks facing astronauts in long duration missions and is an excellent tool for communication between engineers and physicians. The board also found IMM and its customer(s) should convene an additional review of the IMM data sources and to develop a sustainable approach to augment, peer review, and maintain the information utilized in the IMM. The board found this is critically important because medical knowledge continues to evolve. Delivery of IMM v4.0 to the Crew Health and Safety (CHS) Program will occur in the 2017. Once delivered for operational decision support, IMM v4.0 will provide CHS with additional quantitative capability in to assess astronaut medical risks and required medical capabilities to help drive down overall mission risks.

medical equipment↗

DOE OSTI2025

Calibrating a finite-strain phase-field model of fracture for bonded granular materials with uncertainty quantification

To study the mechanical behavior of mock high explosives, an experimental and simulation program was developed to calibrate, with quantified uncertainty, a material model of the bonded granular material Idoxuridine and nitroplasticized Estane-5703. This paper reports on the efficacy of such a framework as a generalizable methodology for calibrating material models against experimental data with uncertainty quantification. Additionally, this paper studies the effect of two manufacturing temperatures and three initial granular configurations on the unconfined compressive behavior of the resulting bonded granular materials. In each of these cases, the same calibration framework was used; in that, hundreds of high-fidelity direct numerical simulations using a new, graphics processing unit-enabled, high-performance finite element method software, Ratel, were run to calibrate a finite-strain phase-field fracture model against experimental data. It was found that manufacturing temperature influenced the elastic response of the mock high explosives, with higher temperatures yielding a stiffer response. By contrast, it was found that the initial configuration of the grains had a negligible impact on the overall behavior of the mock high explosives though it remains possible that local damage accumulation within the specimens could be altered by the initial configurations. Overall, the calibration framework was successful at creating well-calibrated models, showing its usefulness as an engineering and scientific tool.

36 MATERIALS SCIENCE↗

NASA NTRS1994

The validation by measurement theory of proposed object-oriented software metrics

Moving software development into the engineering arena requires controllability, and to control a process, it must be measurable. Measuring the process does no good if the product is not also measured, i.e., being the best at producing an inferior product does not define a quality process. Also, not every number extracted from software development is a valid measurement. A valid measurement only results when we are able to verify that the number is representative of the attribute that we wish to measure. Many proposed software metrics are used by practitioners without these metrics ever having been validated, leading to costly but often useless calculations. Several researchers have bemoaned the lack of scientific precision in much of the published software measurement work and have called for validation of software metrics by measurement theory. This dissertation applies measurement theory to validate fifty proposed object-oriented software metrics (Li and Henry, 1993; Chidamber and Kemerrer, 1994; Lorenz and Kidd, 1994).

Neal, Ralph D.↗

NASA NTRS1995

The Validation by Measurement Theory of Proposed Object-Oriented Software Metrics

Neal, Ralph D.↗

NASA NTRS1996

The Validation by Measurement Theory of Proposed Object-Oriented Software Metrics

Neal, Ralph D.↗

NASA NTRS2023

Trades, Architecture, and Design of the Joint Augmented Reality Visual Informatics (Joint AR) Product

Future expeditions will enable exploration and study of the planetary surfaces of the Moon and Mars by performing extravehicular activity (EVA) operations. Present-day International Space Station (ISS) EVA operations require an intricate and tight choreography of crew, space suits, tools, systems, and flight teams to plan, train, and execute with limited advanced informatics. Additionally, EVA operations, aside from the Apollo Lunar surface missions, have predominately focused on maintenance and construction tasks where success criteria are clearly measurable. However, future exploration missions expect to enable crew to carry out scientific objectives in increasingly Earth-independent ways. In this paper, the Joint Augmented Reality Visual Informatics System (Joint AR) characterizes the design space for developing a modular augmented reality (AR) device for a spacesuit form factor that can support crew decision-making for EVA. This paper highlights the project’s experience with a product-focused management style and use-case centered systems engineering approach to iteratively design, build, and test. The Joint AR product features were defined via trade studies and market analysis of previous EVA display efforts, various AR components such as optics, commercial AR systems, light engines, data interfaces, graphics engine software and analog test beds. We outline the defining architectural design decisions, including safety criticality considerations, suit mounting interfaces, computer architectures, and partnership contracting mechanisms. The outcomes of these studies, architecture decisions, and management requirements result in a recommended design which is the Joint AR product. We discuss the evolution, development of these system components, and what work remains. We hope to share a unified understanding of various design decisions and how they impact the future of crew members’ access to data during Lunar and Martian EVAs. This ongoing effort can enable a community-wide discovery process toward realizing necessary AR features and capabilities for future missions.

Augmented Reality↗