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Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments— including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers—is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.

computational science and engineering↗

Athena: High-Performance Sparse Tensor Contraction Sequence on Heterogeneous Memory

Sparse tensor contraction sequence has been widely employed in many fields, such as chemistry and physics. However, how to efficiently implement the sequence faces multiple challenges, such as redundant computations and memory operations, massive memory consumption, and inefficient utilization of hardware. To address the above challenges, we introduce Athena, a high-performance framework for SpTC sequences. Athena introduces new data structures, leverages emerging Optane-based heterogeneous memory (HM) architecture, and stage parallelism. In particular, Athena introduces shared hash table-represented sparse accumulator to eliminate unnecessary input processing and data migration; Athena uses a novel data-semantic guided dynamic migration solution to make the best use of the Optane-based HM for high performance; Athena also co-runs execution phases with different characteristics to enable high hardware utilization. Evaluating with 12 datasets, we show that Athena brings 327-7362× speedup over the state-of-the-art SpTC algorithm. With the dynamic data placement guided by data semantics, Athena brings performance improvement on Optane-based HM over a state-of-the-art software-based data management solution, a hardware-based data management solution, and PMM-only by 1.58×, 1.82×, and 2.34× respectively.

Liu, Jiawen↗

Synthetic Data Generation Using Machine Learning

Robust machine learning techniques for image analysis require a substantial amount of data to yield confident results. In the nuclear domain, data scarcity is a substantial challenge because there are so few facilities worldwide. This research focuses on being able alleviate the data scarcity problem by generating synthetic data to bridge the gap between large and small datasets. This work achieves that goal using a Generative Adversarial Network (GAN) architectural approach, by training a model on real-world data and expands that small dataset through synthetic data amendments. Model performance is impacted by the size of the real-world dataset and the number of training epochs utilized. This means that 1) It is important to develop your GAN to be optimized with the specific data type, and 2) approaches taken when training the GAN should be specialized to encompass important aspects of the dataset that it is generating. By taking a step to improve dataset sizes in this way, the gap between models trained by parties with significant amount of data and those without access to large data, closes, allowing for robust analyses of satellite imagery for nuclear domain applications.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA Tech Briefs, September 2012

Topics covered include: Beat-to-Beat Blood Pressure Monitor; Measurement Techniques for Clock Jitter; Lightweight, Miniature Inertial Measurement System; Optical Density Analysis of X-Rays Utilizing Calibration Tooling to Estimate Thickness of Parts; Fuel Cell/Electrochemical Cell Voltage Monitor; Anomaly Detection Techniques with Real Test Data from a Spinning Turbine Engine-Like Rotor; Measuring Air Leaks into the Vacuum Space of Large Liquid Hydrogen Tanks; Antenna Calibration and Measurement Equipment; Glass Solder Approach for Robust, Low-Loss, Fiber-to-Waveguide Coupling; Lightweight Metal Matrix Composite Segmented for Manufacturing High-Precision Mirrors; Plasma Treatment to Remove Carbon from Indium UV Filters; Telerobotics Workstation (TRWS) for Deep Space Habitats; Single-Pole Double-Throw MMIC Switches for a Microwave Radiometer; On Shaft Data Acquisition System (OSDAS); ASIC Readout Circuit Architecture for Large Geiger Photodiode Arrays; Flexible Architecture for FPGAs in Embedded Systems; Polyurea-Based Aerogel Monoliths and Composites; Resin-Impregnated Carbon Ablator: A New Ablative Material for Hyperbolic Entry Speeds; Self-Cleaning Particulate Prefilter Media; Modular, Rapid Propellant Loading System/Cryogenic Testbed; Compact, Low-Force, Low-Noise Linear Actuator; Loop Heat Pipe with Thermal Control Valve as a Variable Thermal Link; Process for Measuring Over-Center Distances; Hands-Free Transcranial Color Doppler Probe; Improving Balance Function Using Low Levels of Electrical Stimulation of the Balance Organs; Developing Physiologic Models for Emergency Medical Procedures Under Microgravity; PMA-Linked Fluorescence for Rapid Detection of Viable Bacterial Endospores; Portable Intravenous Fluid Production Device for Ground Use; Adaptation of a Filter Assembly to Assess Microbial Bioburden of Pressurant Within a Propulsion System; Multiplexed Force and Deflection Sensing Shell Membranes for Robotic Manipulators; Whispering Gallery Mode Optomechanical Resonator; Vision-Aided Autonomous Landing and Ingress of Micro Aerial Vehicles; Self-Sealing Wet Chemistry Cell for Field Analysis; General MACOS Interface for Modeling and Analysis for Controlled Optical Systems; Mars Technology Rover with Arm-Mounted Percussive Coring Tool, Microimager, and Sample-Handling Encapsulation Containerization Subsystem; Fault-Tolerant, Real-Time, Multi-Core Computer System; Water Detection Based on Object Reflections; SATPLOT for Analysis of SECCHI Heliospheric Imager Data; Plug-in Plan Tool v3.0.3.1; Frequency Correction for MIRO Chirp Transformation Spectroscopy Spectrum; Nonlinear Estimation Approach to Real-Time Georegistration from Aerial Images; Optimal Force Control of Vibro-Impact Systems for Autonomous Drilling Applications; Low-Cost Telemetry System for Small/Micro Satellites; Operator Interface and Control Software for the Reconfigurable Surface System Tri-ATHLETE; and Algorithms for Determining Physical Responses of Structures Under Load.

Source record↗

Quantifying uncertainty for deep learning based forecasting and flow-reconstruction using neural architecture search ensembles

Classical problems in computational physics such as data-driven forecasting and signal reconstruction from sparse sensors have recently seen an explosion in deep neural network (DNN) based algorithmic approaches. However, most DNN models do not provide uncertainty estimates, which are crucial for establishing the trustworthiness of these techniques in downstream decision making tasks and scenarios. In recent years, ensemble-based methods have achieved significant success for the uncertainty quantification in DNNs on a number of benchmark problems. However, their performance on real-world applications remains under-explored. In this work, we present an automated approach to DNN discovery and demonstrate how this may also be utilized for ensemble-based uncertainty quantification. Specifically, we propose the use of a scalable neural and hyperparameter architecture search for discovering an ensemble of DNN models for complex dynamical systems. We highlight how the proposed method not only discovers high-performing neural network ensembles for our tasks, but also quantifies uncertainty seamlessly. This is achieved by using genetic algorithms and Bayesian optimization for sampling the search space of neural network architectures and hyperparameters. Subsequently, a model selection approach is used to identify candidate models for an ensemble set construction. Afterwards, a variance decomposition approach is used to estimate the uncertainty of the predictions from the ensemble. We demonstrate the feasibility of this framework for two tasks — forecasting from historical data and flow reconstruction from sparse sensors for the sea-surface temperature. In conclusion, we demonstrate superior performance from the ensemble in contrast with individual high-performing models and other benchmarks.

Deep ensembles↗

Anticipating Optical Availability in Hybrid RF/FSO Links Using RF Beacons and Deep Learning

Radiofrequency (RF) communications offer reliable but low data rates and energy-inefficient satellite links, while free-space optical (FSO) promises high bandwidth but struggles with disturbances imposed by atmospheric effects. A hybrid RF/FSO architecture aims to achieve optimal reliability along with high data rates for space communications. Accurate prediction of dynamic ground-to-satellite FSO link availability is critical for routing decisions in low-earth orbit constellations. In this paper, we propose a system leveraging ubiquitous RF links to proactively forecast FSO link degradation prior to signal drops below threshold levels. This enables pre-calculation of rerouting to maximally maintain high data rate FSO links throughout the duration of weather effects. We implement a supervised learning model to anticipate FSO attenuation based on the analysis of RF patterns. Through the simulation of a dense lower earth orbit (LEO) satellite constellation, we demonstrate the efficacy of our approach in a simulated satellite network, highlighting the balance between predictive accuracy and prediction duration. An emulated cloud attenuation model is proposed to provide insight into the temporal profiles of RF signals and their correlation to FSO channel dynamics. Our investigation sheds light on the trade-offs between prediction horizon and accuracy arising from RF beacon numbers and proximity.

FSO availability↗

Synthetic Scientific Image Generation with VAE, GAN, and Diffusion Model Architectures

Generative AI (genAI) has emerged as a powerful tool for synthesizing diverse and complex image data, offering new possibilities for scientific imaging applications. This review presents a comprehensive comparative analysis of leading generative architectures, ranging from Variational Autoencoders (VAEs) to Generative Adversarial Networks (GANs) on through to Diffusion Models, in the context of scientific image synthesis. We examine each model's foundational principles, recent architectural advancements, and practical trade-offs. Our evaluation, conducted on domain-specific datasets including microCT scans of rocks and composite fibers, as well as high-resolution images of plant roots, integrates both quantitative metrics (SSIM, LPIPS, FID, CLIPScore) and expert-driven qualitative assessments. Results show that GANs, particularly StyleGAN, produce images with high perceptual quality and structural coherence. Diffusion-based models for inpainting and image variation, such as DALL-E 2, delivered high realism and semantic alignment but generally struggled in balancing visual fidelity with scientific accuracy. Importantly, our findings reveal limitations of standard quantitative metrics in capturing scientific relevance, underscoring the need for domain-expert validation. We conclude by discussing key challenges such as model interpretability, computational cost, and verification protocols, and discuss future directions where generative AI can drive innovation in data augmentation, simulation, and hypothesis generation in scientific research.

Generative Adversarial Networks↗

From Data to Knowledge: A Graph-Based Reliability Approach to Assess System Health

With the goal of maximizing plant reliability and availability, complex systems such as nuclear power plants continuously monitor and record the performance and the health status of many components, assets, and systems. Such data may take the form of online monitoring data, condition reports, and maintenance reports and it carries the potential to provide system engineers with insights into anomalous behaviors or degradation trends as well as the possible causes behind them and to predict their direct consequences. The analysis of such data poses however few challenges. While some of these challenges are technical in nature (i.e., data are often distributed over several physical servers or databases), others are conceptual in nature (i.e., data elements come in different formats, numeric or textual), and measured values have different scales (e.g., vibration spectra and oil temperature). This paper directly tackles these challenges, and it focuses on the integration of all these data elements in order to assist plant system engineers in analyzing component, assets, and systems performances and optimize maintenance activities. This is performed by 1) extracting knowledge from textual data via technical language processing methods, and 2) quantifying system, asset, and component health from numeric condition-based data. We rely on model-based system engineering (MBSE) models of systems and assets to identify their architecture and functional (i.e., cause and effect) relations. Numeric and textual data elements are then associated with an MBSE graph element, based on their nature. This bonding of MBSE models and data elements constitutes a first-of-its-kind knowledge graph of a nuclear power plants system, with data elements being organized in a structured manner that enables system engineers to identify cause-effect trends in data elements and carry out appropriate actions in response.

97 MATHEMATICS AND COMPUTING↗

Memory Optimizations for Sparse Linear Algebra on GPU Hardware

An effort to maximize memory bandwidth utilization for a sparse linear algebra kernel executing on NVIDIA® Tesla V100 and A100 Graphics Processing Units (GPUs) is described. The kernel consists of a block-sparse matrix-vector product and a series of forward/backward triangular solves. The computation is memory-bound and exhibits low arithmetic intensity. Along with a relatively small block size, the data layout poses a challenge to effectively utilize the available memory bandwidth on common GPU architectures. An earlier implementation using a warp to process a single row of the matrix was found to yield good memory performance on the V100 architecture. However, anew approach, which assigns a warp to six rows of the matrix, is proposed for the A100. In addition, two new features offered by the A100 architecture are explored.L2residency control enables a portion of theL2cache to be used for persistent data access, and the asynchronous copy instruction allows data to be loaded directly from main memory into shared memory. Demonstrations show that the new implementation improves memory bandwidth utilization from 71.5% to 81.2% of the peak available on theA100 architecture.

GPU↗

Dataset_for_Conserved_macromolecular_architecture_of_Poplar_secondary_cell_walls_revealed_by_ssNMR_and_atomistic_modeling

This dataset contains solid-state 13C NMR data and atomistic molecular dynamics simulation files supporting the study of nanoscale secondary cell wall architecture across 13 genetically diverse Populus trichocarpa genotypes grown under uniform greenhouse conditions in 13C-enriched CO2 atmospheres (~89% 13C enrichment).The dataset contains two collections of solid-state 13C NMR data. (1) 200 MHz data (Bruker Avance III HD, 4 mm HX probe, 10 kHz MAS): raw Bruker TopSpin experiment folders and DMFIT-exported ascii spectra for selective and non-selective 1D 13C-13C spin diffusion experiments (3000 ms mixing) used to quantify inter-polymer spatial proximities, and short-mixing (1 ms) reference spectra used for polymeric abundance quantification by spectral deconvolution. (2) 600 MHz data (Bruker Avance III, 1.6 mm PhoenixNMR HXY probe, 30 kHz MAS): raw Bruker TopSpin experiment folders containing 2D CORD, 2D CP-INADEQUATE, and 13C/1H relaxation (T1, T1rho) experiments for all 13 genotypes, with processed Excel workbooks per experiment type. Molecular dynamics simulation code, coordinate files, and analysis scripts (NAMD/CHARMM/Python) for six atomistic cell wall models are included. Summarized ssNMR data are compiled into a single excel file and subjected to statistical analysis. Multivariate analysis code (PCA, Pearson correlation) and summary data are provided as excel worksheets and Jupyter notebooks (Python 3).

09 BIOMASS FUELS↗

NELS 2.0 - A general system for enterprise wide information management

NELS, the NASA Electronic Library System, is an information management tool for creating distributed repositories of documents, drawings, and code for use and reuse by the aerospace community. The NELS retrieval engine can load metadata and source files of full text objects, perform natural language queries to retrieve ranked objects, and create links to connect user interfaces. For flexibility, the NELS architecture has layered interfaces between the application program and the stored library information. The session manager provides the interface functions for development of NELS applications. The data manager is an interface between session manager and the structured data system. The center of the structured data system is the Wide Area Information Server. This system architecture provides access to information across heterogeneous platforms in a distributed environment. There are presently three user interfaces that connect to the NELS engine; an X-Windows interface, and ASCII interface and the Spatial Data Management System. This paper describes the design and operation of NELS as an information management tool and repository.

Smith, Stephanie L.↗

Advanced acousto-optic signal processors

The basic acousto-optic signal processing architectures (spectrum analyzer, space-integrating, time-integrating, and triple product processor) systems and algorithms such as the chirp-Z transform are reviewed. New acousto-optic data processing systems and applications that utilze these basic architectures and new ones are described. These include a matched spatial filter acousto-optic processor, two new hybrid time and space-integrating systems, a triple product processor, and four new matrix-vector iterative feedback systems.

Casasent, D.↗

The planetary data system

Nasa has sponsored the development of the Planetary Data System (PDS) in order to preserve the scientific returns from past and future planeary missions and to make those data readily accessible in a well-documented form. The PDS encompasses all planetary data, but also provides a distributed, discipline-oriented architecture to best serve the needs of the diverse planetary sciences user-community. It is the intention of the PDS to ease and promote the analysis of planetary data through the development and application of data and documentation standards, basic analysis tools, and technology.

Lee, Steven W.↗

A Space Based Internet Protocol System for Sub-Orbital Tracking and Control

Personnel from the Goddard Space Flight Center Wallops Flight Facility (GSFC/WFF) in Virginia are responsible for the overall management of the NASA Sounding Rocket Program. Payloads are generally in support of NASA's Space Science Enterprise's missions and return a variety of scientific data as well as providing a reasonably economical means of conducting engineering tests for instruments and devices used on satellites and other spacecraft. The fifteen types of sounding rockets used by NASA can carry payloads of various weights to altitudes from 50 km to more than 1,300 km. Launch activities are conducted not only from established missile ranges, but also from remote locations worldwide requiring mobile tracking and command equipment to be transported and set up at considerable expense. The advent of low earth orbit (LEO) commercial communications satellites provides an opportunity to dramatically reduce tracking and control costs of launch vehicles and Unpiloted Aerial Vehicles (UAVs) by reducing or eliminating this ground infrastructure. Additionally, since data transmission is by packetized Internet Protocol (IP), data can be received and commands initiated from practically any location. A low cost Commercial Off The Shelf (COTS) system is currently under development for sounding rockets which also has application to UAVs and scientific balloons. Due to relatively low data rate (9600 baud) currently available, the system will first be used to provide GPS data for tracking and vehicle recovery. Range safety requirements for launch vehicles usually stipulate at least two independent tracking sources. Most sounding rockets flown by NASA now carry GPS receivers that output position data via the payload telemetry system to the ground station. The Flight Modem can be configured as a completely separate link thereby eliminating requirement for tracking radar. The system architecture which integrates antennas, GPS receiver, commercial satellite packet data modem, and a single board computer with custom software is described along with the technical challenges and the plan for their resolution. These include antenna development, high Doppler rates, reliability, environmental ruggedness, hand over between satellites and data security. An aggressive test plan is included which in addition to environmental testing measures bit error rate, latency and antenna patterns. Actual flight tests are planned for the near future on aircraft, long duration balloons and sounding rockets and these results as well as the current status of the project are reported.

Bull, Barton↗

The Interplanetary Internet: a communications infrastructure for Mars exploration

A strategy is being developed whereby the current set of internationally standardized space data communications protocols can be incrementally evolved so that a first version of an operational "Interplanetary Internet" is feasible by the end of the decade. This paper describes its architectural concepts, discusses the current set of standard space data communications capabilities that exist to support Mars exploration and reviews proposed new developments. We also speculate that these current capabilities can grow to support future scenarios where human intelligence is widely distributed across the Solar System and day-to-day communications dialog between planets is routine. c2003 American Institute of Aeronautics and Astronautics. Published by Elsevier Science Ltd. All rights reserved.

Internet/standards↗

Enhancing User Customization through Novel Software Architecture for Utility Scale Solar Siting Software

There is a need for a spatial decision support application that allows users to create customized metrics for comparing proposed locations of a new solar installation. This document discusses how PVMapper was designed to overcome the customization problem through the development of loosely coupled spatial and decision components in a JavaScript plugin architecture. This allows the user to easily add functionality and data to the system. The paper also explains how PVMapper provides the user with a dynamic and customizable decision tool that enables them to visually modify the formulas that are used in the decision algorithms that convert data to comparable metrics. The technologies that make up the presentation and calculation software stack are outlined. This document also explains the architecture that allows the tool to grow through custom plugins created by the software users. Some discussion is given on the difficulties encountered while designing the system.

14 SOLAR ENERGY↗

Dissemination and Use of NPOESS Data in AWIPS II

Real-time satellite information provides one of many data sources used by NWS forecast offices to diagnose current weather conditions and to assist in short-term forecast preparation. While GOES satellite data provides relatively coarse spatial resolution coverage of the continental U.S. on a 10-15 minute repeat cycle, polar orbiting data has the potential to provide snapshots of weather conditions at high-resolution in many spectral channels. The multispectral polar orbiting satellite capabilities allow for the derivation of image and sounding products not available from geostationary orbit. The utility of these polar orbiting measurements to forecasters has been demonstrated with NASA EOS observations as part of the Short-term Prediction and Research Transition (SPORT) program at Marshall Space Flight Center. SPORT scientists have been providing real-time MODIS data to NWS forecasters on an experimental basis to address a variety of short-term weather forecasting problems since 2003. The launch of the NPOESS Preparatory Project (NPP) satellite in 2009 will extend the continuity of high-resolution data provided by the NASA EOS satellites into future operational weather systems. The NPP data will be available in a timeframe consistent with the early installation of the next generation Advanced Weather Information Processing System (AWIPS) under development by Raytheon for the NWS. The AWIPS II system will be a JAVA-based decision support system which preserves the functionality of the existing systems and offers unique development opportunities for new data sources and applications in the Service Orientated Architecture (SOA) environment. The poster will highlight some of the advanced observing and display- capabilities of these new systems such as plug-ins for NASA and NPP datasets, and the development of local applications which are not well handled in the current AWIPS (e.g., 3D displays of LMA data, generation and display of 3-channel color composites, etc.).

Jedlovec, Gary↗