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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Simulating Diverse HEP Workflows on Heterogeneous Architectures

We evaluate key patterns and estimate throughput bounds of simulated transformation of conventional high energy physics (HEP) data processing workflows to heterogeneous equivalents. The simulation parameter space includes the number of offloaded tasks, CPU/accelerator ratios of intra-task computations, offload latencies, and run time efficiency of offloaded computations. The simulation is performed for a diverse set of state-of-the-art event reconstruction scenarios from ATLAS, LHCb and CMS - the frontier HEP experiments of the Large Hadron Collider project.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Unsupervised Segmentation and Clustering Workflow for Efficient Processing of 4D-STEM and 5D-STEM Data

Four-dimensional scanning transmission electron microscopy (4D-STEM) enables mapping of diffraction information with nanometer-scale spatial resolution, offering detailed insight into local structure, orientation, and strain. However, as data dimensionality and sampling density increase, particularly for in situ scanning diffraction experiments (5D-STEM), robust segmentation of structurally consistent behavior across sequential measurements becomes essential for efficient and physically meaningful analysis. Here, we introduce a clustering framework that identifies crystallographically distinct domains from 4D-STEM datasets. By using local diffraction-pattern similarity as a metric, the method extracts closed contours delineating spatially contiguous regions. This approach produces cluster-averaged diffraction patterns that improve signal quality while reducing data volume by orders of magnitude, enabling rapid and accurate orientation, phase, and strain mapping. We demonstrate the applicability of this approach to in situ liquid-cell 4D-STEM data of gold nanoparticle growth. Our method provides a scalable and generalizable route for spatially coherent segmentation, data compression, and quantitative structure–strain mapping across diverse 4D-STEM modalities. The full analysis code and example workflows are publicly available to support reproducibility and reuse.

4D-STEM↗
DOE OSTI2020

An advanced workflow for single-particle imaging with the limited data at an X-ray free-electron laser

An improved analysis for single-particle imaging (SPI) experiments, using the limited data, is presented here. Results are based on a study of bacteriophage PR772 performed at the Atomic, Molecular and Optical Science instrument at the Linac Coherent Light Source as part of the SPI initiative. Existing methods were modified to cope with the shortcomings of the experimental data: inaccessibility of information from half of the detector and a small fraction of single hits. The general SPI analysis workflow was upgraded with the expectation-maximization based classification of diffraction patterns and mode decomposition on the final virus-structure determination step. The presented processing pipeline allowed us to determine the 3D structure of bacteriophage PR772 without symmetry constraints with a spatial resolution of 6.9 nm. The obtained resolution was limited by the scattering intensity during the experiment and the relatively small number of single hits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Provenance–aware workflow for data quality management and improvement for large continuous scientific data streams

Data quality assessment, management and improvement is integral part of any big data intensive scientific research to ensure accurate, reliable and reproducible science discoveries. The task of maintaining the quality of data, however, is non-trivial and pose a challenge for a program like Department of Energy’s Atmospheric Radiation Measurement (ARM) that collects data from hundreds of instruments across the world,and distributes thousands of streaming data products that are continuously growing in near-real-time in an archive 1.7 Petabyte in size and growing. We present a computational data processing workflow to collect the data quality issue via an easy and intuitive web-based portal that allows reporting of any quality issues for any site, facility or instruments at a granularity down to individual variable in the data files. Portal allows instrument specialists and scientists to provide corrective actions in form of symbolic equation. A parallel processing framework applies the data improvement to large volume of data in efficient parallel environment, while optimizing data transfer and file I/O operations. Corrected files are systematically versioned and archived. A provenance tracking module tracks and records any change made to the data during its entire life cycle which are communicated transparently to the scientific users. Developed in Python using open source technologies, software architecture enables efficient and fast management and improvement of data in an operational data center environment.

Kumar, Jitendra↗
DOE OSTI2024

Improving I/O-aware Workflow Scheduling via Data Flow Characterization and trade-off Analysis

The scientific computing paradigm has transitioned from compute-intensive to I/O-intensive and memory-intensive in the past decade, especially when data-driven science has become common practice. Numerous empirical I/O-aware scheduling optimizations have been developed by incorporating I/O capacity and bandwidth as constraints into scheduling. Unfortunately, there is a lack of data flow (I/O) characterization tool and an understanding of trade-offs between concurrency, locality, and I/O bandwidth. To bridge the gap, this work 1) presents a set of descriptors to characterize, organize, and visualize I/O profiles, including flow size, I/O bandwidth, and operation count, which group data flows by I/O types, tasks, and files; 2) proposes an I/O Roofline model-based trade-off analysis to find the optimal trade-off between flow operational intensity, concurrency, and flow performance. The I/O descriptors generate useful insights into complicated I/O behaviors, suggesting distinct concurrency, storage, and scheduling to be used by types, tasks, and files. The proposed trade-off analysis guides scheduling decisions that generate resource assignment with the best flow parallelism. We evaluate our I/O-aware scheduling methodology on a highly I/O-intensive workflow–1000 Genomes. The experimental results demonstrate speedups of up to 2.4× compared to the state-of-the- art methods.

Guo, Luanzheng [BATTELLE (PACIFIC NW LAB)]↗
DOE OSTI2023

Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources

Applications which fuse machine learning and simulation are rarely best served by a single computing resource. Highly parallel simulation codes are best deployed on super- computers, while AI tasks used to decide which simulations to perform may be best suited to specialized accelerators. Here we present a Function-as-a-Service (FaaS) system for executing complex, distributed computational campaigns that achieves performance parity with conventional workflow systems without the complexities of secure network connections between compute providers. One innovation enabling high performance is a subsystem that directly moves task data between sites, separate from the cloud-hosted FaaS system used to distribute task instructions. We also introduce a flexible scheduling system that allows us access factor of 2 trade offs between the amount of resources required to solve a problem at each compute site. We anticipate that this system will upgrade multi-site applications from demonstration projects to routine practice in computational science.

Ward, Logan↗
DOE OSTI2025

ABLE Workflow Copier

A copier template for generating a snakemake workflow with an associated python package for implementing dataset transformation, feature extraction, and modeling.

Pathak, Maharshi [Northeastern Univ., Boston, MA (↗
DOE OSTI2021

Watershed Workflow

Watershed Workflow aims to lower the bar on leveraging open data products in hyperresolution watershed hydrologic models. Integrated, distributed hydrologic models of watersheds require large amounts and complexity of data including meteorological forcing datasets; land cover datasets; watershed geometry, hydrogography, and elevation datasets; and subsurface soil and rock structural datasets. Increasingly open data products meeting this need are available through U.S. governmental and other agencies via APIs and other electronic means, but are not available in the same format, through the same API, or in the same coordinate system as one another, and present other challenges in manipulations across scales. This product automates the discovery, download, curation, and integration of these types of datasets into a common format for use with hydrologic models.

Coon, EthanT [Oak Ridge National Laboratory] (0000↗
DOE OSTI2023

Rhizogrids and 3D molecular root imaging workflow

Rhizogrid guided molecular root imaging workflow enables investigating root rhizosphere interactions in a near native environment. Non-invasive root images are captured, and three-dimensional root images are reconstructed using x-ray computed tomography technique. Root and rhizosphere samples are then harvested and processed for root-rhizosphere metabolite and microbial profiling.

Handakumbura, Pubudu↗
DOE OSTI2024

OpenStudio® HPXML workflow [SWR-25-13]

OpenStudio-HPXML allows running residential EnergyPlus™ simulations using an HPXML file for the building description. It is intended to be used by user interfaces or other automated software workflows that automatically produce the HPXML file. OpenStudio-HPXML can accommodate a wide range of different building technologies and geometries. End-to-end simulations typically run in 3-10 seconds, depending on complexity, computer platform and speed, etc. For more information on running simulations, generating HPXML files with the appropriate inputs to run EnergyPlus, etc., please visit the documentation linked below. https://openstudio-hpxml.readthedocs.io/en/latest

Horowitz, Scott↗
DOE OSTI2025

torc (Torc Workflow Management System) [SWR-24-127]

This software package orchestrates execution of a workflow of jobs on distributed computing resources. It is optimized for use on HPCs with Slurm, but also can be used in the cloud and on local computers. Please refer to the documentation at https://nrel.github.io/torc

Thom, Daniel [National Renewable Energy Laboratory↗
DOE OSTI2025

Software-Defined Data Center Network Architecture using VXLAN-based BGP EVPN for Dynamic Workflows in a Supercomputing Environment (VXLAN-based BGP EVPN Fabric for HPC) v1

This software repository automates the deployment of a multi-vendor VXLAN-based BGP EVPN architecture, leveraging Containerlab to instantiate a stretched CLOS topology. It integrates Linux, Nokia SR Linux, and Arista cEOS, using BGP for underlay, overlay, and topology extension. The software enables rapid prototyping and testing of advanced network configurations. Its key advantage lies in providing a dynamic, programmable environment for research and development of critical technologies supporting dynamic workflows within supercomputing environments, surpassing the limitations of static, vendor-locked alternatives by fostering interoperability and agility.

Kumar, Ronal [Lawrence Berkeley National Laborator↗
DOE OSTI2019

A three-phase workflow for general and expressive representations of nondeterminism in HPC applications

Nondeterminism is an increasingly entrenched property of high-performance computing (HPC) applications and has recently been shown to seriously hamper debugging and reproducibility efforts. Additionally, tools for addressing the nondeterministic debugging problem have emerged, but they do not provide methods for systematically cataloging the nondeterminism in a given application. We propose a three-phase workflow for representing executions of nondeterministic message passing interface programs as event graphs, quantifying their structural similarity with graph kernels, and applying machine learning techniques to investigate shared properties across applications. We present an empirical study comparing two graph kernels’ suitability for this task and propose future uses of the methodology.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Community Energy by Design: A Simulation-Based Design Workflow Using Measured Data Clustering to Calibrate Urban Building Energy Models (UBEMs)

This paper presents a workflow that informs urban design decisions using measured data clustering to calibrate urban building energy models. The method's goal is to support urban design in terms of form, building systems configurations, as well as influencing user behavior aspects in the built environment through a systemic analysis of measured data to develop reliable future-case design scenario energy models. Detailed data on appliance-level electricity use are employed via data clustering to calibrate a urban building energy model for the Mueller community in Austin, TX, USA. The data were collected by the Pecan Street Institute for a year in 2014 from consumers in Austin and other surrounding cities. First, collected energy data were restructured and cleaned from corrupt and/or missing information. Second, in order to identify common energy use patterns, a model-based clustering algorithm for functional data was applied. Behavioral/usage profiles are determined through clustering and translated into usage schedules and behaviors. As a result, an urban building energy model built in the urban modeling interface (umi) was calibrated, with fully calibrated and semi-calibrated buildings, within a maximum calibration error margin of 14% for daily-scale averages. Finally, an illustration of calibrated-urban building energy model design case scenarios is presented, and implications on community energy potential effects are discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

A standardized workflow for kinetic metabolic model curation and dissemination

Kinetic metabolic models provide invaluable insights into cellular metabolism, supporting applications in synthetic biology, metabolic engineering, and systems biology. However, reproducibility and utility of these models hinge on clear and rigorous documentation, standardized annotation, and accessible visualization. This paper presents a workflow for building, annotating, visualizing, and sharing kinetic metabolic models. Our method integrates community standards and open-source tools to ensure reproducibility, interoperability, and user accessibility. This procedure enables researchers to produce reusable and well-documented kinetic models, advancing their role as powerful tools in metabolic research.

Cook, Margaret [Univ. of Washington, Seattle, WA (↗
DOE OSTI2025

FIRM image analysis: A machine learning workflow for quantifying extracellular matrix components from electron microscopy images

The extracellular matrix (ECM) is a complex network of biomolecules that plays an integral role in the structure, processes, and signaling mechanisms of cells and tissues. Identifying and quantifying changes in these matrix components provides insight into the mechanisms behind specific tissue remodeling processes; however, quantifying these changes is challenging due to difficult imaging conditions, complexity of the ECM, and the subtlety of these changes. Current imaging techniques allow us to visualize these critical remodeling events and developments in image analysis have employed a combination of analysis software and machine learning techniques to improve the efficiency and accuracy with which features are measured. Although image analysis has seen much improvement in recent years, there has been no technique developed to address ambiguity in feature edges in electron microscopy images. Presented here is a new machine learning-based workflow for the analysis of microscopy images named FIRM (Feature Identification from Raw Microscopy) that uses a random forest classifier to identify ECM features of interest and generate binary segmentation masks for quantification with ImageJ-FIJI. FIRM performed with an F1 score of 0.794 and greater than 80% accuracy for number and size of features detected. FIRM had similar deviation from the ground truth in the number of identified fibrils, fibril size, and size distributions when compared to human analyses. The results suggest that FIRM performs as well as manual analysis and requires a fraction of the time. This analysis technique is more efficient, eliminates user bias, and can be easily optimized to identify a variety of features, making it useful for any discipline requiring image analysis.

Science & Technology - Other Topics↗