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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Interpretable Models for Workflow Differentiation in High-Performance Scientific Networks

Scientific workflows in high-performance networks spawn hundreds of interdependent flows that must be managed collectively—yet existing network classifiers treat each flow in isolation, leading to fragmented QoS decisions and missed interflow patterns. We present a novel traffic classification solution that operates at the workflow level, distinguishing entire filetransfer operations from streaming analytics by capturing how concurrent flows interact and burst together. We introduce a workflow identification window (WIW) that ingests raw packet headers from parallel flows into unified tensors, preserving the spatial-temporal patterns that differentiate scientific workflows. This approach achieves 98.7% accuracy using CNN, LSTM, and hybrid architectures, while maintaining 84% accuracy on production traffic collected a week later—demonstrating robustness to temporal drift. By integrating SHAP and GradCAM explainability, we reveal that early-packet timing patterns and cross-flow correlations drive classification decisions, providing operators with interpretable insights. Our system enables coherent workflow-level QoS enforcement and dynamic bandwidth allocation in scientific networks, eliminating manual per-flow configuration while maintaining classification latency at millisecond level.

Giannakou, Anna [LBL, Berkeley]↗
DOE OSTI2025

Workflows for Science: A comprehensive guide for ensemble workflow tools usage with applications on OLCF systems

The growing demand for robust computational and workflow environments for scientific applications and user communities at the Oak Ridge Leadership Computing Facility (OLCF) has prompted collaboration with ensemble tools development teams and facility users to produce this technical paper. We connect science applications to the RADICAL-Pilot (RP) workflow tool to execute ensemble instantiations using the Frontier supercomputer. The documented installation, usage, and execution demonstrates how RP streamlines scientific workflows at OLCF. We outline the specific steps OLCF users can follow to integrate this tool with their applications and advance their research. This document stands as a comprehensive guide to OLCF users of ensemble workflow tools with examples on real applications using the Frontier supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

WorkflowHub: a registry for computational workflows

The rising popularity of computational workflows is driven by the need for repetitive and scalable data processing, sharing of processing know-how, and transparent methods. As both combined records of analysis and descriptions of processing steps, workflows should be reproducible, reusable, adaptable, and available. Workflow sharing presents opportunities to reduce unnecessary reinvention, promote reuse, increase access to best practice analyses for non-experts, and increase productivity. In reality, workflows are scattered and difficult to find, in part due to the diversity of available workflow engines and ecosystems, and because workflow sharing is not yet part of research practice. WorkflowHub provides a unified registry for all computational workflows that links to community repositories, and supports both the workflow lifecycle and making workflows findable, accessible, interoperable, and reusable (FAIR). By interoperating with diverse platforms, services, and external registries, WorkflowHub adds value by supporting workflow sharing, explicitly assigning credit, enhancing FAIRness, and promoting workflows as scholarly artefacts. The registry has a global reach, with hundreds of research organisations involved, and more than 800 workflows registered.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A terminology for scientific workflow systems

The term “scientific workflow” has evolved over the last two decades to encompass a broad range of compositions of interdependent compute tasks and data movements. It has also become an umbrella term for processing in modern scientific applications. Today, many scientific applications can be considered as workflows made of multiple dependent steps, and hundreds of workflow systems have been developed to manage and run these scientific workflows. However, no turnkey solution has emerged from the field to address the diversity of scientific processes and the infrastructure on which they are supposed to be implemented. Instead, new research problems requiring the execution of scientific workflows with some novel feature often lead to the development of an entirely new workflow system. A direct consequence of this situation is that many existing workflow management systems (WMSs) share some salient features, offer similar functionalities, and can manage the same categories of workflows but at the same time also have some distinct capabilities that can be important for specific applications. This situation makes researchers who develop workflows face the complex question of selecting a WMS. This selection can be driven by technical considerations, to find the system that is the most appropriate for their application and for the computing and storage resources available to them, or other factors such as reputation, adoption, strong community support, or long-term sustainability. To address this problem, a group of WMS developers and practitioners joined their efforts to produce a community-based terminology of WMSs. This paper summarizes their findings and introduces this new terminology to characterize WMSs. Furthermore, this terminology is composed of fives axes: workflow structure and characteristics, composition, orchestration, data management, and metadata capture. Each axis comprises several concepts that capture the prominent features of WMSs. Based on this terminology, this paper also presents a classification of 23 existing WMSs according to the proposed axes and terms.

Community-based terminology↗
DOE OSTI2025

Applying the FAIR Principles to computational workflows

Recent trends within computational and data sciences show an increasing recognition and adoption of computational workflows as tools for productivity and reproducibility that also democratize access to platforms and processing know-how. As digital objects to be shared, discovered, and reused, computational workflows benefit from the FAIR principles, which stand for Findable, Accessible, Interoperable, and Reusable. The Workflows Community Initiative’s FAIR Workflows Working Group (WCI-FW), a global and open community of researchers and developers working with computational workflows across disciplines and domains, has systematically addressed the application of both FAIR data and software principles to computational workflows. We present recommendations with commentary that reflects our discussions and justifies our choices and adaptations. These are offered to workflow users and authors, workflow management system developers, and providers of workflow services as guidelines for adoption and fodder for discussion. The FAIR recommendations for workflows that we propose in this paper will maximize their value as research assets and facilitate their adoption by the wider community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Enabling HPC Scientific Workflows for Serverless

The convergence of edge computing, big data analytics, and AI with traditional scientific calculations is increasingly being adopted in HPC workflows. Workflow management systems are crucial for managing and orchestrating these complex computational tasks. However, it is difficult to identify patterns within the growing population of HPC workflows. Serverless has emerged as a novel computing paradigm, offering dynamic resource allocation, quick response time, fine-grained resource management and auto-scaling. In this paper, we propose a framework to enable HPC scientific workflows on serverless. Our approach integrates a widely used traditional HPC workflow generator with an HPC serverless workflow management system to create benchmark suites of scientific workflows with diverse characteristics. These workflows can be executed on different serverless platforms. We comprehensively compare executing workflows on traditional local containers and serverless computing platforms. Our results show that serverless can reduce CPU and memory usage respectively by 78.11% and 73.92% without compromising performance.

Andrei da silva, Anderson↗
DOE OSTI2024

ExaWorks software development kit: a robust and scalable collection of interoperable workflows technologies

Scientific discovery increasingly requires executing heterogeneous scientific workflows on high-performance computing (HPC) platforms. Heterogeneous workflows contain different types of tasks (e.g., simulation, analysis, and learning) that need to be mapped, scheduled, and launched on different computing. That requires a software stack that enables users to code their workflows and automate resource management and workflow execution. Currently, there are many workflow technologies with diverse levels of robustness and capabilities, and users face difficult choices of software that can effectively and efficiently support their use cases on HPC machines, especially when considering the latest exascale platforms. We contributed to addressing this issue by developing the ExaWorks Software Development Kit (SDK). The SDK is a curated collection of workflow technologies engineered following current best practices and specifically designed to work on HPC platforms. We present our experience with (1) curating those technologies, (2) integrating them to provide users with new capabilities, (3) developing a continuous integration platform to test the SDK on DOE HPC platforms, (4) designing a dashboard to publish the results of those tests, and (5) devising an innovative documentation platform to help users to use those technologies. Our experience details the requirements and the best practices needed to curate workflow technologies, and it also serves as a blueprint for the capabilities and services that DOE will have to offer to support a variety of scientific heterogeneous workflows on the newly available exascale HPC platforms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Enabling Command-and-Control in Advanced In Situ Workflows

Scientific discovery is progressing towards autonomous science with the combination of scientific instruments, high-performance computing, and artificial intelligence in complex workflows. This evolution introduces new requirements for managing scientific workflows, including feedback loops, near real-time constraints, and the ability to dynamically control workflow execution. In situ workflows that analyze and visualize data as it is generated are well-suited to satisfy stringent time constraints and their iterative nature offers greater opportunities for command-and-control. However, only a few of the many workflow management systems available have been specifically designed to manage in situ workflows and often lack support for automated feedback loops that allow analysis and visualization components to interact with the main scientific data producer. To address this need, we present in this paper how to add command-and-control capabilities to a workflow management system. We identify the functional design requirements of such a command-and-control system, detail its architecture, interface, and core mechanisms, and illustrate how advanced in situ workflows can leverage command-and-control in three use cases: graceful termination with checkpoint, dynamic and adaptive data reduction, and event-triggered analysis.

Mehta, Kshitij [ORNL] (ORCID:0000000297149981)↗
DOE OSTI2025

A Versatile Simulated Data Transport Layer for in Situ Workflows Performance Evaluation

In situ processing does not only allow scientific applications to face the explosion in data volume and velocity but also to address the time constraints of many simulation-analysis workflows by providing scientists with early insights about their applications at runtime. Multiple frameworks implement the concept of a data transport layer (DTL) to enable such in situ workflows. These tools are very versatile, directly or indirectly access the data generated on the same node, another node of the same compute cluster, or a completely distinct node, and allow data publishers and subscribers to run on the same computing resources or not. This versatility puts on researchers the onus of taking key decisions related to resource allocation and how to transport data to ensure the most efficient execution of their in situ workflows. However, domain scientists and workflow practitioners lack the appropriate tools to assess the respective performance of particular design and deployment options. In this paper we introduce a versatile simulated DTL designed to provide researchers with insights on the respective performance of different execution scenarios of in situ workflows. This open-source, standalone library builds on the SimGrid toolkit and can be linked to any SimGrid-based simulator. It facilitates the evaluation of the performance behavior, at scale, of different data transport configurations and the study of the effects of resource allocation strategies. We demonstrate the scalability, versatility, and accuracy of this simulated DTL by reproducing the execution of two synthetic benchmarks and of a real-world in situ workflow composed of an MPI application and a parallel data analysis. Results of simulations run on a single core show that the proposed library can simulate the interactions of tens of thousands of simulated processes deployed on two interconnected commodity clusters in a few seconds, and the execution by a thousand simulated processes of an in situ workflow in less than three minutes.

Suter, Fred [ORNL] (ORCID:0000000319021955)↗
DOE OSTI2025

Automatic building energy model development and debugging using large language models agentic workflow

Building energy modeling (BEM) is a complex process that demands significant time and expertise, limiting its broader application in building design and operations. While Large Language Models (LLMs) agentic workflow have facilitated complex engineering processes, their application in BEM has not been specifically explored. This paper investigates the feasibility of automating BEM using LLM agentic workflow. Here, we developed a generic LLM-planning-based workflow that takes a building description as input and generates an error-free EnergyPlus building energy model. Our robust workflow includes four core agents: 1) Building Description Pre-Processing, 2) IDF Object Information Extraction, 3) Single IDF Object Generator Suite, and 4) IDF Debugging Agent. These agents divide the complex tasks into manageable sub-steps, enabling LLMs to generate accurate and reliable results at each stage. The case study demonstrates the successful translation of a building description into an error-free EnergyPlus model for the iUnit modular building at the National Renewable Energy Laboratory. The effectiveness of our workflow surpasses: 1) naive prompt engineering, 2) other LLM-based workflows, and 3) manual modeling, in terms of accuracy, reliability, and time efficiency. The paper concludes with a discussion on the interplay between foundational models and LLM agent planning design, advocating for the use of fine-tuned, specialized models to advance this field.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

iDDS: intelligent distributed dispatch and scheduling for workflow orchestration

The intelligent distributed dispatch and scheduling (iDDS) service is a versatile workflow orchestration system designed for large-scale, distributed scientific computing. iDDS extends traditional workload and data management by integrating data-aware execution, conditional logic, and programmable workflows, enabling automation of complex and dynamic processing pipelines. Originally developed for the ATLAS experiment at the large hadron collider, iDDS has evolved into an experiment-agnostic platform that supports both template-driven workflows and a Function-as-a-Task model for Python-based orchestration. This paper presents the architecture and core components of iDDS, highlighting its scalability, modular message-driven design, and integration with systems such as PanDA and Rucio. We demonstrate its versatility through real-world use cases: fine-grained tape resource optimization for ATLAS, orchestration of large Directed Acyclic Graph (DAG) workflows for the Rubin Observatory, distributed hyperparameter optimization for machine learning applications, active learning for physics analyses, and AI-assisted detector design at the electron–ion collider. By unifying workload scheduling, data movement, and adaptive decision-making, iDDS reduces operational overhead and enables reproducible, high-throughput workflows across heterogeneous infrastructures. We conclude with current challenges and future directions, including interactive, cloud-native, and serverless workflow support.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Prediction and Analysis of Utah FORGE Injection Activities using a Coupled Thermo-hydro-mechanical and Earthquake (THM+E) Modeling Workflow

A coupled thermo-hydro-mechanical (THM) numerical workflow that is capable of modeling seismic slip is critical for the successful development of enhanced geothermal systems (EGS). By integrating key physical processes, this workflow enables accurate simulation of temperature and pressure diffusions, stress changes, and induced seismicity. As a result, it serves as a vital tool for predicting induced seismicity and optimizing reservoir stimulation strategies. The Utah FORGE (Frontier Observatory for Research in Geothermal Energy) project, located near Milford, Utah, is a U.S. Department of Energy initiative aimed at advancing EGS technology. In April 2024, eight new stimulation stages (Stages 3R-10) were conducted in well 16A (injection well) subsequent to the first series of stimulation (Stages 1-3) performed in April, 2022. To monitor the induced seismicity, geophones were deployed in wells 58-32, 56-32, and 78B-32, while fiber optic cables were also installed in wells 16B, 78-32, and 78B-32 to collect microseismic data and detect frac hits Preliminary analyses of microseismic catalogs and fiber optic data suggest that the stimulated fractures in Stages 3R–6 closely align with that generated during Stage 3, indicating that the new stimulations were likely reactivating the previously stimulated fracture. To better understand the underlying process, a comprehensive modeling approach that can accurately capture thermal, hydrological, mechanical, and seismic responses is essential. In this work, we propose and utilize a coupled thermo-hydro-mechanical and earthquake (THM+E) simulation workflow to numerically investigate the stimulation activities on well 16A. The specific objective is to confirm whether the new stimulation stages (Stages 3R–6) reactivated fractures previously stimulated during Stage 3. For this purpose, we perform THM+E simulations individually for Stages 3, 3R, 4, and 5, incorporating the discrete fracture networks (DFNs) created by the plane-fitting technique based on the microseismic catalogs. The simulation workflow consists of two separate models: a THM model and an earthquake model, coupled in a one-way manner. Detailed descriptions of the workflow are provided in Section 3. Simulation results are presented in terms of injection pressure, permeability evolution, and predicted seismic catalogs, which are then compared with field data for further analyses. This report is structured as follows. In Section 2, we present detailed analyses of the field data and propose the hypothesis that the new stimulation stages (Stages 3R–6) were probably reactivating the previously stimulated fractures in Stage 3. In Section 3, we introduce the coupled THM+E workflow and the problem setup to validate our hypothesis, followed by the simulation results for each stage in Section 4. Meanwhile, discussions are included to analyze the model predictions and their comparison with field data. Lastly, we conclude the report and outline future plans in Section 5.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

Machine learning-driven predictive resource management in complex science workflows

Here, the collaborative efforts of large communities in science experiments, often comprising thousands of global members, reflect a monumental commitment to exploration and discovery. Recently, advanced and complex data processing has gained increasing importance in science experiments. Data processing workflows typically consist of multiple intricate steps, and the precise specification of resource requirements is crucial for each step to allocate optimal resources for effective processing. Estimating resource requirements in advance is challenging due to a wide range of analysis scenarios, varying skill levels among community members, and the continuously increasing spectrum of computing options. One practical approach to mitigate these challenges involves initially processing a subset of each step to measure precise resource utilization from actual processing profiles before completing the entire step. While this two-staged approach enables processing on optimal resources for most of the workflow, it has drawbacks such as initial inaccuracies leading to potential failures and suboptimal resource usage, along with overhead from waiting for initial processing completion, which is critical for fast-turnaround analyses. In this context, our study introduces a novel pipeline of machine learning models within a comprehensive workflow management system, the Production and Distributed Analysis (PanDA) system. These models employ advanced machine learning techniques to predict key resource requirements, overcoming challenges posed by limited upfront knowledge of characteristics at each step. Accurate forecasts of resource requirements enable informed and proactive decision-making in workflow management, enhancing the efficiency of handling diverse, complex workflows across heterogeneous resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Enabling Low-Overhead HT-HPC Workflows at Extreme Scale using GNU Parallel

GNU Parallel is a versatile and powerful tool for process parallelization widely used in scientific computing. This paper demonstrates its effective application in high-performance computing (HPC) environments, particularly focusing on its scalability and efficiency in executing large-scale high-throughput high-performance computing (HT-HPC) workflows. Through real-world examples, we highlight GNU Parallel’s performance across various HPC workloads, including GPU computing, container-based workloads, and node-local NVMe storage. Our results on two leading supercomputers, OLCF’s Frontier and NERSC’s Perlmutter, showcase GNU Parallel’s rapid process dispatching ability and its capacity to maintain low overhead even at extreme scales. We explore GNU Parallel’s application in massive parallel file transfers using a scheduled Data Transfer Node (DTN) cluster, emphasizing its broad utility in diverse scientific workflows. Beyond its direct application as a viable workflow manager, GNU Parallel can be employed in conjunction with other workflow systems as a "last-mile" parallelizing driver and as a quick prototyping tool to design and extract parallel profiles from application executions. We then argue that the potential for GNU Parallel to transform workflow management at extreme scales is substantial, paving the way for more efficient and effective scientific discoveries.

Maheshwari, Ketan↗
DOE OSTI2025

In-Transit Data Transport Strategies for Coupled AI-Simulation Workflow Patterns

Coupled AI-Simulation workflows are becoming the major workloads for HPC facilities, and their increasing complexity necessitates new tools for performance analysis and prototyping of new in-situ workflows. We present SimAI-Bench, a tool designed to both prototype and evaluate these coupled workflows. In this paper, we use SimAI-Bench to benchmark the data transport performance of two common patterns on the Aurora supercomputer: a one-to-one workflow with co-located simulation and AI training instances, and a many-to-one workflow where a single AI model is trained from an ensemble of simulations. For the one-to-one pattern, our analysis shows that node-local and DragonHPC data staging strategies provide excellent performance compared Redis and Lustre file system. For the many-to-one pattern, we find that data transport becomes a dominant bottleneck as the ensemble size grows. Our evaluation reveals that file system is the optimal solution among the tested strategies for the many-to-one pattern.

Tummalapalli, Harikrishna [Argonne National Labora↗
DOE OSTI2025

Exascale workflow applications and middleware: An ExaWorks retrospective

Exascale computers offer transformative capabilities to combine data-driven and learning-based approaches with traditional simulation applications to accelerate scientific discovery and insight. However, these software combinations and integrations are difficult to achieve due to the challenges of coordinating and deploying heterogeneous software components on diverse and massive platforms. Here, we present the ExaWorks project, which addresses many of these challenges. We developed a workflow Software Development Toolkit (SDK), a curated collection of workflow technologies that can be composed and interoperated through a common interface, engineered following current best practices, and specifically designed to work on HPC platforms. ExaWorks also developed PSI/J, a job management abstraction API, to simplify the construction of portable software components and applications that can be used over various HPC schedulers. The PSI/J API is a minimal interface for submitting and monitoring jobs and their execution state across multiple and commonly used HPC schedulers. We also describe several leading and innovative workflow examples of ExaWorks tools used on DOE leadership platforms. Furthermore, we discuss how our project is working with the workflow community, large computing facilities, and HPC platform vendors to address the requirements of workflows sustainably at the exascale.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Lambda-PFLOTRAN 1.0: a workflow for incorporating organic matter chemistry informed by ultra high resolution mass spectrometry into biogeochemical modeling

Abstract. Organic matter (OM) composition plays a central role in microbial respiration of dissolved organic matter and subsequent biogeochemical reactions. Here, a direct connection of organic matter chemistry and thermodynamics to reactive transport simulators has been achieved through the newly developed Lambda-PFLOTRAN workflow tool that succinctly incorporates carbon chemistry data generated from Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) into reaction networks to simulate organic matter degradation and the resulting biogeochemistry. Lambda-PFLOTRAN is a Python-based workflow, executed through a Jupyter notebook interface, that digests raw FTICR-MS data, develops a representative reaction network based on substrate-explicit thermodynamic modeling (also termed lambda modeling due to its key thermodynamic parameter λ used therein), and completes a biogeochemical simulation with the open source, reactive flow and transport code PFLOTRAN. The workflow consists of the following five steps: configuration, thermodynamic (lambda) analysis, sensitivity analysis, parameter estimation, and simulation output and visualization. Two test cases are provided to demonstrate the functionality of the Lambda-PFLOTRAN workflow. The first test case uses laboratory incubation data of temporal oxygen depletion to fit lambda parameters (i.e., maximum utilization rate and microbial carrying capacity). A slightly more complex second test case fits multiple lambda formulation and soil organic matter release parameters to temporal greenhouse gas generation measured during a soil incubation. Overall, the Lambda-PFLOTRAN workflow facilitates upscaling by using molecular-scale characterization to inform biogeochemical processes occurring at larger scales.

58 GEOSCIENCES↗