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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 505 records · Page 28

HPDR: High-Performance Portable Scientific Data Reduction Framework

The rapid growth in scientific data generation is outpacing advancements in computing systems necessary for efficient storage, transfer, and analysis, particularly in the context of exascale computing. With the deployment of first-generation exascale computing systems and next-generation experimental facilities, this gap is widening and necessitates effective data reduction techniques to manage enormous data volumes. Over the past decade, various data reduction methods, including lossless compression, error-controlled lossy compression, and data refactoring, have been developed to accelerate I/O in scientific workflows. Despite significant reductions in data volume, these methods introduce considerable computational overhead, which can become the new bottleneck in data processing. To mitigate this, GPU-accelerated data reduction algorithms have been introduced. However, challenges remain in their integration into exascale workflows, including limited portability across different GPU architectures, substantial memory transfer overhead, and reduced scalability on dense multi-GPU systems. To address these challenges, we propose HPDR, a high-performance and portable data reduction framework. HPDR is designed to enable the execution of state-of-the-art reduction algorithms across diverse processor architectures while reducing memory transfer overhead to 2.3 % of the original, resulting in up to 3.5× faster throughput compared to existing solutions. It also achieves up to 96% of the theoretical speedup in multi-GPU settings. In addition, evaluations on accelerating I/O operations at scale up to 1,024 nodes of the Frontier supercomputer demonstrate that HPDR can achieve up to 103 TB/s reduction throughput, providing up to 4× acceleration in parallel I/O performance compared to existing data reduction routines. This work highlights the potential of HPDR to significantly enhance data reduction efficiency in exascale computing environments.

Chen, Jieyang [University of Oregon]↗

From Reproducible Edge–Cloud Experimentation to Real-World Practice: The E2Clab Experience

Reproducibility is already difficult in distributed systems; on the computing continuum, it becomes substantially harder. Applications that span sensing devices, edge and fog resources, and cloud platforms must be evaluated across heterogeneous hardware, variable network conditions, cross-layer orchestration decisions, and long-running workflow lifecycles. We use E2Clab as a case study to examine these challenges and their implications for experimental methodology. We explain why reproducible experimentation is harder on the continuum, then revisit E2Clab as an initial response based on explicit modeling of infrastructure, workflow lifecycle, and artifacts. Lastly, we discuss how its evolution toward more realistic application settings can be understood through the lens of Translational Computer Science. We argue that reproducible continuum experimentation requires methods that are rigorous enough for research while remaining adaptable to real-world practice.

42 ENGINEERING↗

Short-Term Probabilistic Solar Forecasting via Reinforcement Learning over ECMWF

In this paper, we present an innovative reinforcement learning approach for short-term solar forecasting, leveraging data from the European Centre for Medium-Range Weather Forecasts (ECMWF). The methodology begins with the application of the System Advisor Model (SAM) to transform various ECMWF numerical weather prediction members into predictive photovoltaic power generation. To enhance the precision of deterministic forecasting, we introduce a dynamic model selection algorithm based on Q-learning. This algorithm dynamically identifies and utilizes the most accurate ensemble member for forecasting purposes. Furthermore, we employ a support vector regression surrogate model with a Gaussian distribution to generate probabilistic forecasts, providing a holistic view of solar energy generation uncertainty. To expedite the training process and make it more practical for real-world applications, we integrate a rolling update workflow. This innovative workflow reduces the training period from months to a mere 19 days, making our method highly efficient. Numerical results of the case study show that in comparison to benchmark models, the proposed method improves the deterministic and probabilistic solar forecasting accuracy by up to 40.84% and 48.42%, respectively.

ensemble forecasting↗

Data Management in the Continuum: Cross-facility Object-based Data Transfers

Scientific workflows are evolving from relying on a monolithic storage subsystem at a single High-Performance Computing (HPC) facility to using geographically distributed file systems, repositories, and cloud storage. As a result, storing, accessing, transferring, and managing scientific data have become highly complex and prone to performance inefficiencies. This paper delves into these challenges by exploring an optimized end-to-end interface designed to seamlessly connect various local and remote storage systems, enabling efficient data movement of objects across HPC–Cloud and HPC–HPC environments. We showcase this capability through an object-focused data management runtime system, discuss the effects of relaxed consistency semantics in distributed object scenarios, and illustrate its application in an earthquake simulation workflow. Besides reducing the amount of data by selectively transferring regions of interest, our facility-local results achieved a speedup of 45 × over an optimized HDF5 usage and 15 × over the HDF5 with caching by using the new interface in PDC-XF.

Bez, Jean Luca↗

Optimizing Management of Persistent Data Structures in High-Performance Analytics

Large-scale data analytics workflows ingest massive input data into various data structures, including graphs and key-value datastores. These data structures undergo multiple transformations and computations and are typically reused in incremental and iterative analytics workflows. Persisting in-memory views of these data structures enables reusing them beyond the scope of a single program run while avoiding repetitive raw data ingestion overheads. Memory-mapped I/O enables persisting in-memory data structures without data serialization and deserialization overheads. However, memory-mapped I/O lacks the key feature of persisting consistent snapshots of these data structures for incremental ingestion and processing. The obstacles to efficient virtual memory snapshots using memory-mapped I/O include background writebacks outside the application’s control, and the significantly high storage footprint of such snapshots. To address these limitations, we present Privateer, a memory and storage management tool that enables storage-efficient virtual memory snapshotting while also optimizing snapshot I/O performance. Here, we integrated Privateer into Metall, a state-of-the-art persistent memory allocator for C++, and the Lightning Memory-Mapped Database (LMDB), a widely-used key-value datastore in data analytics and machine learning. Privateer optimized application performance by 1.22× when storing data structure snapshots to node-local storage, and up to 16.7× when storing snapshots to a parallel file system. Privateer also optimizes storage efficiency of incremental data structure snapshots by up to 11× using data deduplication and compression.

Computer science↗

Minimizing the Electromechanical Stresses in Poloidal Field Coils by Optimizing their Numbers and Locations using FREDA Framework

Poloidal field (PF) and central solenoid (CS) coils play a crucial role in sustaining the equilibrium and preserving the shape of highly confined tokamak plasmas. Ensuring that PF coil current and mechanical stress stay within superconducting and structural limitations is an important check in the design assessment. Minimizing the PF coil currents and mechanical stresses influences reliability, cost, and performance. A free-boundary MHD equilibrium code—FreeGS is employed within the fusion reactor design and assessment (FREDA) whole facility modeling (WFM) framework to construct the plasma equilibrium based on the configuration and currents in the PF coils. Here, we present the capability of the FreeGS code to minimize the currents, forces, and electromagnetic stresses on the PF coils by optimizing their number, sizes, structures, and locations while maintaining an MHD stable plasma configuration with a large confinement factor. The workflow is initialized with a configuration of plasma parameters and coils’ locations from the 0-D tokamak build systems code in the FREDA framework. Then, FreeGS is called to calculate the initial equilibrium at the minimum total current in PF coils. Thereafter, FreeGS’s internal optimizer minimizes the currents and hoop and central forces on the PF coils while maintaining the reference equilibrium. Finally, the input configuration is updated with the optimized parameters for equilibria over the ramp-up phase of a burning-plasma operation. FREDA’s whole facility optimization capability, which includes all magnetic field coil systems, blanket, vacuum vessel (VV), first wall, divertor, etc., is under development and out of the scope for this study.

Hassan, Ehab [ORNL] (ORCID:0000000181060301)↗

Turbo‐charging crop improvement: harnessing multiplex editing for polygenic trait engineering and beyond

Multiplex CRISPR editing has emerged as a transformative platform for plant genome engineering, enabling the simultaneous targeting of multiple genes, regulatory elements, or chromosomal regions. This approach is effective for dissecting gene family functions, addressing genetic redundancy, engineering polygenic traits, and accelerating trait stacking and de novo domestication. Its applications now extend beyond standard gene knockouts to include epigenetic and transcriptional regulation, chromosomal engineering, and transgene‐free editing. These capabilities are advancing crop improvement not only in annual species but also in more complex systems such as polyploids, undomesticated wild relatives, and species with long generation times. At the same time, multiplex editing presents technical challenges, including complex construct design and the need for robust, scalable mutation detection. We discuss current toolkits and recent innovations in vector architecture, such as promoter and scaffold engineering, that streamline workflows and enhance editing efficiency. High‐throughput sequencing technologies, including long‐read platforms, are improving the resolution of complex editing outcomes such as structural rearrangements—often missed by standard genotyping—when targeting repetitive or tandemly spaced loci. To fully realize the potential of multiplex genome engineering, there is growing demand for user‐friendly, synthetic biology‐compatible, and scalable computational workflows for gRNA design, construct assembly, and mutation analysis. Experimentally validated inducible or tissue‐specific promoters are also highly desirable for achieving spatiotemporal control. As these tools continue to evolve, multiplex CRISPR editing is poised to become a foundational technology of next‐generation crop improvement to address challenges in agriculture, sustainability, and climate resilience.

59 BASIC BIOLOGICAL SCIENCES↗

Toward Accelerating Discovery via Physics-Driven and Interactive Multifidelity Bayesian Optimization

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and often nondifferentiable parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, processing spaces, and molecular embedding spaces. Often these systems are expensive or time consuming to evaluate a single instance, and hence classical approaches based on exhaustive grid or random search are too data intensive. This resulted in strong interest toward active learning methods such as Bayesian optimization (BO) where the adaptive exploration occurs based on human learning (discovery) objective. However, classical BO is based on a predefined optimization target, and policies balancing exploration and exploitation are purely data driven. In practical settings, the domain expert can pose prior knowledge of the system in the form of partially known physics laws and exploration policies often vary during the experiment. Here, we propose an interactive workflow building on multifidelity BO (MFBO), starting with classical (data-driven) MFBO, then expand to a proposed structured (physics-driven) structured MFBO (sMFBO), and finally extend it to allow human-in-the-loop interactive interactive MFBO (iMFBO) workflows for adaptive and domain expert aligned exploration. These approaches are demonstrated over highly nonsmooth multifidelity simulation data generated from an Ising model, considering spin–spin interaction as parameter space, lattice sizes as fidelity spaces, and the objective as maximizing heat capacity. Detailed analysis and comparison show the impact of physics knowledge injection and real-time human decisions for improved exploration with increased alignment to ground truth. Here, the associated notebooks allow to reproduce the reported analyses and apply them to other systems.

97 MATHEMATICS AND COMPUTING↗

From Edge to HPC: Investigating Cross-Facility Data Streaming Architectures

In this paper, we investigate three cross-facility data streaming architectures, Direct Streaming (DTS), Proxied Streaming (PRS), and Managed Service Streaming (MSS). We examine their architectural variations in data flow paths and deployment feasibility, and detail their implementation using the Data Streaming to HPC (DS2HPC) architectural framework and the SciStream memory-to-memory streaming toolkit on the production-grade Advanced Computing Ecosystem (ACE) infrastructure at Oak Ridge Leadership Computing Facility (OLCF). We present a workflow-specific evaluation of these architectures using three synthetic workloads derived from the streaming characteristics of scientific workflows. Through simulated experiments, we measure streaming throughput, round-trip time, and overhead under work sharing, work sharing with feedback, and broadcast and gather messaging patterns commonly found in AI-HPC communication motifs. Our study shows that DTS offers a minimal-hop path, resulting in higher throughput and lower latency, whereas MSS provides greater deployment feasibility and scalability across multiple users but incurs significant overhead. PRS lies in between, offering a scalable architecture whose performance matches DTS in most cases.

George, Anjus [ORNL] (ORCID:0000000179737061)↗

Synthetic Biology PacBio/JAWS QC Analysis (PBJ) v3.0

This software was designed as a sequence validation tool for the assembly of synthetic constructs. It analyzes FASTQ files against a list of reference sequences, combining the results from eight sequencing libraries to generate a summary, and the files needed to view the results in the Integrative Genomics Viewer (IGV) application for manual verification. This was developed for FASTQ files generated by PacBio sequencing, but could be used on any FASTQ files that do not have paired end reads. It can be used to analyze one - eight libraries at a time, and assumes that each construct sequence in the reference will be in each pool, however, this is not a requirement. This is used to identify which libraries of pooled sequences contains a perfect match, or fixable match to the reference file. This pipeline uses many freely available open source libraries, the value added is that in our application the steps of the pipeline are defined in Workflow Description Language (WDL) and run through the Cromwell workflow engine in Docker containers, for easy distribution and set up, as well as the user friendly html summary that is generated.

Simirenko, Lisa↗

SynBio QC Dual Barcode QC (DBC) v1.0

This software was designed as a sequence validation tool for the assembly of synthetic constructs, where the constructs have a high degree of similarity and thus are barcoded prior to the sequencing library prep. It demultiplexes each FASTQ file for each barcode, then analyzes the resulting FASTQ files against a list of reference sequences for that barcode/library, combining the results from eight sequencing libraries to generate a summary, and the files needed to view the results in the Integrative Genomics Viewer (IGV) application for manual verification. This was developed for FASTQ files generated by PacBio sequencing, but could be used on any FASTQ files that do not have paired end reads. It can be used to analyze one - eight libraries at a time. Each construct is independently analyzed with only the sequences with the same barcode, in the same pooled library. Then the results are combined into a user friendly summary. This is used to identify which libraries of pooled sequences contains a perfect match, or fixable match to the reference file. This pipeline uses many freely available open source libraries, the value added is that in our application the steps of the pipeline are defined in Workflow Description Language (WDL) and run through the Cromwell workflow engine in Docker containers, for easy distribution and set up, as well as the user friendly html summary that is generated.

Simirenko, Lisa↗

Tardigrade-examples V0.1.0

Tardigrade-examples is a repository of computational workflows that exercise the Tardigrade software package. The Tardigrade software package is an implementation of Eringen’s micromorphic continuum theory with capabilities to support multiscale material modeling. These capabilities include homogenization through the Micromorphic Filter, calibration of micromorphic material models, and macroscale simulation in Tardigrade-MOOSE. This repository investigates continuum upscaling of various direct numerical simulations (DNS) conducted in Abaqus finite element (FE), Ratel FE, and GEOS material point method (MPM) software. Verification of the upscaling workflow is first investigated by considering DNS of trivial stress states for homogeneous materials, results of which indicate that classical continuum behavior is recovered as expected. DNS of heterogeneous materials are then considered.

Allard, Thomas↗

Deeplynx Airflow Provider Package

The DeepLynx Airflow Provider Package is a python package used to interact with the data warehouse DeepLynx when using the workflow orchestration tool Apache Airflow. This python package is packaged together using the airflow package standard so that it can be easily installed and used in any Apache Airflow environment. This package is meant to encapsulate the DeepLynx API for use in Airflow so that any interactions with DeepLynx that a user may want to use in their Airflow workflow can be easily accomplished using this provider package. This allows us to develop, implement, and test our DeepLynx-Airflow interactions in one provider package repository, and then easily install and use this package in any airflow instance. This DeepLynx Airflow Provider Package will be used extensively by the DeepLynx DAG repository.

Cavaluzzi, JackM↗

AiiDA-INQ plugin

The AiiDA-INQ plugin will allow the INQ code developed at the lab to utilize the AiiDA workflow manager which enables high-throughput workflows. This includes provenance tracking, restart capabilities, job calculators, and other capabilities

Keilbart, NathanD↗

ESnet-JLab FPGA Accelerated Transport (data plane) [EJFAT (udplb)] v1.0

The ESnet-JLab FPGA Accelerated Transport system is a solution for streaming high-speed scientific measurement data from Data Acquisition Systems (DAQs) to high-performance computing facilties. It is generally compatible with many science workflows, and makes no assumptions about the specifics of any particular experiment. This program (udplb) implements the data plane portion of the EJFAT system. It is an FPGA design that rewrites and forwards data packets from a UDP-based scientific workflow to high-performance compute nodes. It depends on another program (udplbd, disclosed separately) to implement the control system.

Bengough, Peter [Malleable Networks, Inc.]↗

Microreactor Optimization Using Simulation And Economics (mouse)

Microreactor Optimization Using Simulation and Economics (MOUSE) is a tool that integrates both nuclear microreactor design and reactor economics to provide comprehensive evaluations and optimizations. This tool enables stakeholders to explore the interplay between technical and economic variables, guiding them towards effective and competitive microreactor solutions. For the reactor core simulations, MOUSE leverages the OpenMC Monte Carlo Particle Transport Code to perform detailed core simulations for various microreactor designs. The included OpenMC models are 2D core designs of a Liquid Metal Thermal Microreactor (LMTR), a Gas-Cooled TRISO-Fueled Microreactor (GCMR), and a Heat Pipe Microreactor. Beyond core design, MOUSE includes simplified calculations for: - Calculating the masses of heat exchangers within the system. - Mechanical power of pumps. - Estimating the area occupied by various buildings within the nuclear plant. For the economic analysis, MOUSE provides detailed bottom-up cost estimates, encompassing a wide range of costs including preconstruction costs, direct costs, indirect costs, training costs, financial costs, operation & maintenance (O&M) costs, and fuel costs. These cost estimations are developed using data from the MARVEL project and additional literature sources, enabling the calculation of total capital costs and levelized cost of energy for both first-of-a-kind and nth-of-a-kind microreactors. MOUSE also enables analysis of the cost drivers and competitiveness in the electricity market. MOUSE allows users to modify a wide array of technical and economic parameters to evaluate different scenarios and their impacts. Examples of these parameters include: Fuels, coolants, or reflector materials Enrichment levels Control drum materials and geometry Fuel pin geometry and materials Moderator pin geometry and materials Reactor core and reflector dimensions Packing factor for the TRISO particles Nuclear reactor power and reactor burnup Number of sensors Shielding thickness Reactor vessel and guard vessel dimensions Operational staff requirements Number of emergency shutdowns Levelization period Interest rate Construction duration Since MOUSE is powered by the WATTS toolkit, it supports optimization studies, parametric analyses, and uncertainty calculations/propagation. The optimization techniques enable users to identify optimal design and economic configurations. The parametric analysis tools allow users to explore the sensitivity of various parameters, while uncertainty propagation helps quantify the impact of uncertainties on overall performance and cost. User Interface and Workflow: Currently, MOUSE is a command-line-based tool. Users can input various reactor design or economic parameters, modify the designs, run simulations, and visualize results through comprehensive data visualization and reporting capabilities. The typical workflow involves setting up the reactor model, defining economic parameters, running simulations, and analyzing the results to make informed decisions. By combining advanced design calculations with detailed economic modeling, MOUSE provides a robust framework for optimizing nuclear microreactor technologies, enhancing their competitiveness, and guiding stakeholders towards innovative and cost-effective solutions.

Hanna, Botros [Idaho National Laboratory (INL), Id↗

pyTriBeam

SAND2025-01899O pyTriBeam is a software tool that creates automated processes for a scanning electron microscope including workflows for 3D serial sectioning dataset collection, high-res image montaging, and support for custom script use. This includes integration for 3D chemical mapping (EDS) and crystallographic (EBSD) data collection with select supported detectors. The application allows end users to setup and run customizable data collection workflows without requiring expertise in programming. 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.

Hovey, Chad↗

RxnRover/CyRxnOpt

CyRxnOpt aims to provide a single software interface to various optimization algorithms, mainly designed for chemical process optimization applications. CyRxnOpt generalizes the optimization process into four high-level “phases”: Installation, Configuration, Training, and Prediction. This allows developers to program to a general interface for each phase of the optimization, simplifying the development of user-friendly tools to lower the barrier of entry into chemical process optimization, especially for automated laboratory workflows which can greatly benefit from access to various optimization techniques. It is also designed so researchers can easily add new or existing algorithms into existing workflows in a user-friendly manner.

Kulathunga, Dulitha Prasanna [Iowa State Universit↗