Results for “Advanced Workflow” — Page 11

DOE OSTI2024

AI-Driven Detector Design for the EIC (Final Technical Report)

We developed an optimization workflow based on DNN-based fast-simulation and reconstruction algorithms. We used these methods to advance the design of calorimeter systems for the Electron-Ion Collider (EIC). This DNN-driven optimization provides a blueprint for integrating gradient-based methods into detector-design workflows. All software pipelines and methods have been released publicly and incorporated into the EIC collaboration’s physics studies, broadening their impact. Three journal articles detailing the methods developed here serve as a reference for the design and optimal use of next generation high-granularity calorimeter systems in nuclear and particle physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

TH-C-17A-07: Visualizing and Quantifying Radiation Therapy in Real-Time Using a Novel Beam Imaging Technique

Purpose: Radiation therapy uses invisible high energy X-rays to treat an invisible tumor. Proper positioning of the treatment beam relative to the patient's anatomy during dose delivery is critically important to the success of treatment. We develop and characterize a novel radiation therapy beam visualization technique for real-time monitoring of patient treatment. Methods: Custom made flexible scintillator sheets were fabricated from gadolinium oxysulfide (GOS) particles that had been doped with terbium within a silicone elastomer matrix. Sheets of several thicknesses ranging from 0.3 to 1mm were prepared and tested. Sheets were exposed to megavoltage X-ray and electron beams from a Varian linac and the resulting optical signal was collected by multiple CMOS cameras placed in the treatment room. Real-time images were collected for different beam energies and dose rates. Signal intensity and SNR were calculated by processing the acquired images. Results: All signals were detectable in the presence of full room lighting and at an integration time of 45ms. Average signal intensity and SNR increased with both sheet thickness and dose rate and decreased with beam energy and incident light. For a given sheet thickness and beam energy the correlation between dose rate and signal intensity was highly linear. Increased sheet thickness or dose rate results in a linear increase in the detected signal. All results are consistent with analytical approximations. Conclusion: The technique offers a means of accurately visualizing a radiation therapy beam shape and fluence in real time. The effects of salient parameters have been characterized and will enable further optimization of the technique as it is implemented into the clinical workflow. The project described was supported by the National Center for Advancing Translational Sciences of the National Institutes of Health through UL1 TR001085.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

WE-D-BRD-00: New Developments in Hybrid MR-Treatment: Technology

The advantages that make MR highly desirable for in-room treatment guidance, i.e. soft-tissue visualization and physiological assessment of healthy/tumor tissues, are largely recognized in the research community. However, the MR absorption in practical clinical workflows is still hindered by lack of sufficient technological infrastructure. Recent advances have been made towards filling that gap such as the development of integrated therapy systems relying on an MR scanner and a radiation source (linac, Co-60) and/or brachytherapy. The session is intended to present new efforts and methods aimed at facilitating the adoption of MR guidance for treatment delivery. Specifically, the discussion will focus on a) linac designs for reduced footprint and seamless integration with MR/linac systems, b) tracking coils for brachytherapy applications, and c) procedures for the commissioning and monitoring of MR and MR/linac performance. Learning Objectives: Understand limitations and proposed solutions for linac designs and associated integration with MR/linac systems; Understand current issues with MR-guided brachytherapy procedures Understand the issues and needs for new MR commissioning and QC. License agreement with Modus Medical Devices to develop a phantom for the quantification of MR image distortions.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

WE-D-BRD-01: New Linac Designs for MR-Guided Therapy Systems

The advantages that make MR highly desirable for in-room treatment guidance, i.e. soft-tissue visualization and physiological assessment of healthy/tumor tissues, are largely recognized in the research community. However, the MR absorption in practical clinical workflows is still hindered by lack of sufficient technological infrastructure. Recent advances have been made towards filling that gap such as the development of integrated therapy systems relying on an MR scanner and a radiation source (linac, Co-60) and/or brachytherapy. The session is intended to present new efforts and methods aimed at facilitating the adoption of MR guidance for treatment delivery. Specifically, the discussion will focus on a) linac designs for reduced footprint and seamless integration with MR/linac systems, b) tracking coils for brachytherapy applications, and c) procedures for the commissioning and monitoring of MR and MR/linac performance. Learning Objectives: Understand limitations and proposed solutions for linac designs and associated integration with MR/linac systems; Understand current issues with MR-guided brachytherapy procedures Understand the issues and needs for new MR commissioning and QC. License agreement with Modus Medical Devices to develop a phantom for the quantification of MR image distortions.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

WE-D-BRD-02: Tracking Coils for Brachy MR Guidance

The advantages that make MR highly desirable for in-room treatment guidance, i.e. soft-tissue visualization and physiological assessment of healthy/tumor tissues, are largely recognized in the research community. However, the MR absorption in practical clinical workflows is still hindered by lack of sufficient technological infrastructure. Recent advances have been made towards filling that gap such as the development of integrated therapy systems relying on an MR scanner and a radiation source (linac, Co-60) and/or brachytherapy. The session is intended to present new efforts and methods aimed at facilitating the adoption of MR guidance for treatment delivery. Specifically, the discussion will focus on a) linac designs for reduced footprint and seamless integration with MR/linac systems, b) tracking coils for brachytherapy applications, and c) procedures for the commissioning and monitoring of MR and MR/linac performance. Learning Objectives: Understand limitations and proposed solutions for linac designs and associated integration with MR/linac systems; Understand current issues with MR-guided brachytherapy procedures Understand the issues and needs for new MR commissioning and QC. License agreement with Modus Medical Devices to develop a phantom for the quantification of MR image distortions.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2015

WE-D-BRD-03: Novel Methods and Tools for MR Commissioning and QC

The advantages that make MR highly desirable for in-room treatment guidance, i.e. soft-tissue visualization and physiological assessment of healthy/tumor tissues, are largely recognized in the research community. However, the MR absorption in practical clinical workflows is still hindered by lack of sufficient technological infrastructure. Recent advances have been made towards filling that gap such as the development of integrated therapy systems relying on an MR scanner and a radiation source (linac, Co-60) and/or brachytherapy. The session is intended to present new efforts and methods aimed at facilitating the adoption of MR guidance for treatment delivery. Specifically, the discussion will focus on a) linac designs for reduced footprint and seamless integration with MR/linac systems, b) tracking coils for brachytherapy applications, and c) procedures for the commissioning and monitoring of MR and MR/linac performance. Learning Objectives: Understand limitations and proposed solutions for linac designs and associated integration with MR/linac systems; Understand current issues with MR-guided brachytherapy procedures Understand the issues and needs for new MR commissioning and QC. License agreement with Modus Medical Devices to develop a phantom for the quantification of MR image distortions.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2017

Combining Genome-Scale Experimental and Computational Methods To Identify Essential Genes in Rhodobacter sphaeroides

Knowledge about the role of genes under a particular growth condition is required for a holistic understanding of a bacterial cell and has implications for health, agriculture, and biotechnology. We developed the Tn-seq analysis software (TSAS) package to provide a flexible and statistically rigorous workflow for the high-throughput analysis of insertion mutant libraries, advanced the knowledge of gene essentiality in R. sphaeroides , and illustrated how Tn-seq data can be used to more accurately identify genes that play important roles in metabolism and other processes that are essential for cellular survival.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2014

Using SpaceClaimTD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractor's thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces/solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing/repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the "mark-up" of that geometry. These so-called "mark-ups" control how finite element (FE) meshes are to be generated through the "tagging" of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. "Domain-tags" were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine the objects each time as one would if using TDMesher. The use of SpaceClaim/TD Direct helps simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It also saves time and effort in the subsequent analysis.

Power Systems↗

NASA NTRS2014

Using SpaceClaim/TD Direct for Modeling Components with Complex Geometries for the Thermal Desktop-Based Advanced Stirling Radioisotope Generator Model

SpaceClaim/TD Direct has been used extensively in the development of the Advanced Stirling Radioisotope Generator (ASRG) thermal model. This paper outlines the workflow for that aspect of the task and includes proposed best practices and lessons learned. The ASRG thermal model was developed to predict component temperatures and power output and to provide insight into the prime contractors thermal modeling efforts. The insulation blocks, heat collectors, and cold side adapter flanges (CSAFs) were modeled with this approach. The model was constructed using mostly TD finite difference (FD) surfaces solids. However, some complex geometry could not be reproduced with TD primitives while maintaining the desired degree of geometric fidelity. Using SpaceClaim permitted the import of original CAD files and enabled the defeaturing repair of those geometries. TD Direct (a SpaceClaim add-on from CRTech) adds features that allowed the mark-up of that geometry. These so-called mark-ups control how finite element (FE) meshes were generated and allowed the tagging of features (e.g. edges, solids, surfaces). These tags represent parameters that include: submodels, material properties, material orienters, optical properties, and radiation analysis groups. TD aliases were used for most tags to allow analysis to be performed with a variety of parameter values. Domain-tags were also attached to individual and groups of surfaces and solids to allow them to be used later within TD to populate objects like, for example, heaters and contactors. These tools allow the user to make changes to the geometry in SpaceClaim and then easily synchronize the mesh in TD without having to redefine these objects each time as one would if using TD Mesher.The use of SpaceClaim/TD Direct has helped simplify the process for importing existing geometries and in the creation of high fidelity FE meshes to represent complex parts. It has also saved time and effort in the subsequent analysis.

Power Systems↗

DOE OSTI2017

The FabrIc for Frontier Experiments Project at Fermilab: Computing for Experiments

The FabrIc for Frontier Experiments (FIFE) project is a major initiative within the Fermilab Scientific Computing Division designed to steer the computing model for non-LHC experiments at Fermilab. The FIFE project enables close collaboration between experimenters and computing professionals to serve high-energy physics experiments of differing scope and physics area of study. The project also tracks and provides feedback on the development of common tools for job submission, identity management, software and data distribution, job monitoring, and databases for project tracking. The computing needs of the experiments under the FIFE umbrella continue to increase, and present a complex list of requirements to their service providers. To meet these requirements, recent advances in the FIFE toolset include a new identity management infrastructure, significantly upgraded job monitoring tools, and a workflow management system. We have also upgraded existing tools to access remote computing resources such as GPU clusters and sites outside the United States. We will present these recent advances, highlight the nature of collaboration between the diverse set of experimenters and service providers, and discuss the project's future directions.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Deployment and Evaluation of SciStream on OLCF's Advanced Computing Ecosystem (ACE)

The growing demand for real-time analysis, experimental steering, and decision-making in scientific workflows has created a need for tightly coupled integrations between experimental facilities and high-performance computing (HPC) systems. The Department of Energy’s Integrated Research Infrastructure (IRI) initiative highlights data streaming as a key capability for enabling memory-to-memory data transfers, bypassing the limitations of traditional store-and-forward models. SciStream is a toolkit developed by researchers at Argonne National Laboratory (ANL) to support such streaming by addressing cross-domain security, delegated authentication, and application transparency. We deployed and evaluated SciStream on the Oak Ridge Leadership Computing Facility’s (OLCF) Advanced Computing Ecosystem (ACE) infrastructure, leveraging the Olivine OpenShift cluster and its high-bandwidth Data Streaming Nodes (DSNs) as gateway nodes. Our evaluation included synthetic streaming workloads derived from IRI science workflows, a streaming simulator, and integration with RabbitMQ to handle low-level messaging. This report documents the deployment process, performance evaluation, and challenges encountered, along with opportunities for future improvements.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

MaDaTS: Managing Data on Tiered Storage for Scientific Workflows

Scientific workflows are increasingly used in High Performance Computing (HPC) environments to manage complex simulation and analyses, often consuming and generating large amounts of data. However, workflow tools have limited support for managing the input, output and intermediate data. The data elements of a workflow are often managed by the user through scripts or other ad-hoc mechanisms. Technology advances for future HPC systems is redefining the memory and storage subsystem by introducing additional tiers to improve the I/O performance of data-intensive applications. These architectural changes introduce additional complexities to managing data for scientific workflows. Thus, we need to manage the scientific workflow data across the tiered storage system on HPC machines. In this paper, we present the design and implementation of MaDaTS (Managing Data on Tiered Storage for Scientific Workflows), a software architecture that manages data for scientific workflows. We introduce Virtual Data Space (VDS), an abstraction of the data in a workflow that hides the complexities of the underlying storage system while allowing users to control data management strategies. We evaluate the data management strategies with real scientific and synthetic workflows, and demonstrate the capabilities of MaDaTS. Our experiments demonstrate the flexibility, performance and scalability gains of MaDaTS as compared to the traditional approach of managing data in scientific workflows.

Ghoshal, Devarshi↗

DOE OSTI2025

A versatile machine learning workflow for high-throughput analysis of supported metal catalyst particles

Accurate and efficient characterization of nanoparticles (NPs), particularly regarding particle size distribution, is essential for advancing our understanding of their structure-property relationship and facilitating their design for various applications. In this study, we introduce a novel two-stage artificial intelligence (AI)-driven workflow for NP analysis that leverages prompt engineering techniques from state-of-the-art single-stage object detection and large-scale vision transformer (ViT) architectures. This methodology is applied to transmission electron microscopy (TEM) and scanning TEM (STEM) images of heterogeneous catalysts, enabling high-resolution, high-throughput analysis of particle size distributions for supported metal catalyst NPs. The model's performance in detecting and segmenting NPs is validated across diverse heterogeneous catalyst systems, including various metals (Ru, Cu, PtCo, and Pt), supports (silica (SiO 2 ), γ-alumina (γ-Al 2 O 3 ), and carbon black), and particle diameter size distributions with mean and standard deviations ranging from 1.6 ± 0.2 nm to 9.7 ± 4.6 nm. The proposed machine learning (ML) methodology achieved an average F1 overlap score of 0.91 ± 0.01 and demonstrated the ability to disentangle overlapping NPs anchored on catalytic support materials. The segmentation accuracy is further validated using the Hausdorff distance and robust Hausdorff distance metrics, with the 90th percent of the robust Hausdorff distance showing errors within 0.4 ± 0.1 nm to 1.4 ± 0.6 nm. In conclusion, our AI-assisted NP analysis workflow demonstrates robust generalization across diverse datasets and can be readily applied to similar NP segmentation tasks without requiring costly model retraining.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

PVDeg: Enhancing Usability and AI-Driven Multi-Mechanism Degradation Modeling

PVDeg version 0.7.0, released in December 2025, introduced major enhancements to improve usability and performance. This update reorganized tutorials and tool notebooks to create a more intuitive experience, enabling users to easily follow and adapt workflows for their specific analyses. In addition to structural improvements, both the notebooks and core logic underwent significant optimization for efficiency, robustness, and style. These refinements were supported by new testing frameworks built on nbval and pytest, adherence to PEP8 standards, and extensive code refactoring, which collectively simplify onboarding for new developers. Looking ahead, version 0.8.0 will deliver advanced AI-driven capabilities. The primary focus is to further develop and automate the degradation workflow, designed to analyze PV module degradation across diverse locations and system configurations. By integrating large language models (LLMs) to scan literature and compile a comprehensive database of materials and degradation rates, this feature will enable modeling of multiple materials and mechanisms within a single, streamlined workflow. Users will be able to evaluate degradation impacts on different system architectures under varying environmental conditions, facilitating informed decisions on bill-of-materials optimization for specific deployment scenarios. These advancements position PVDeg as a powerful, user-friendly tool for accelerating PV reliability research and system design.

14 SOLAR ENERGY↗

DOE OSTI2020

Structure-based enzyme engineering improves donor-substrate recognition of Arabidopsis thaliana glycosyltransferases

Glycosylation of secondary metabolites involves plant UDP-dependent glycosyltransferases (UGTs). UGTs have shown promise as catalysts in the synthesis of glycosides for medical treatment. However, limited understanding at the molecular level due to insufficient biochemical and structural information has hindered potential applications of most of these UGTs. In the absence of experimental crystal structures, we employed advanced molecular modeling and simulations in conjunction with biochemical characterization to design a workflow to study five Group H Arabidopsis thaliana (76E1, 76E2, 76E4, 76E5, 76D1) UGTs. Based on our rational structural manipulation and analysis, we identified key amino acids (P129 in 76D1; D374 in 76E2; K275 in 76E4), which when mutated improved donor substrate recognition than wildtype UGTs. Molecular dynamics simulations and deep learning analysis identified structural differences, which drive substrate preferences. The design of these UGTs with broader substrate specificity may play important role in biotechnological and industrial applications. These findings can also serve as basis to study other plant UGTs and thereby advancing UGT enzyme engineering.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Applications of visualization technology in the structural sciences

The structural sciences are undergoing a transformation driven by advancements in visualization technologies that aid researchers in understanding and communicating experimental data from complex molecular systems. New applications of integrative structural biological and biophysical approaches add a wide variety of complementary information from a broad range of scientific disciplines. These approaches extend structural biophysical methodologies to enable research by the incorporation of a variety of data streams and utilization of tools like molecular graphics, virtual reality, and machine learning. To redefine how structural data—particularly from cryo-electron microscopy and x-ray crystallography—are fed forward for scientific exploration and communication, the advances in tools for data visualization and interpretation have been critical. By bringing molecular systems into an interactive three-dimensional space, these novel technologies enhance research workflows, facilitate structure-based drug design, and create engaging educational experiences. Taken together, these visualization innovations are essential tools for advancing the field by making concepts more accessible and compelling.

Eng, Edward T. [New York Structural Biology Center↗

NASA NTRS2023

Machine Learning to Increase the Quality and Repeatability of 3D Printing - Workflow

The imprecise nature of three-dimensional (3D) printing limits the technology’s use beyond prototyping. For production of end-use parts, such as those for aerospace applications, improvements are needed to enhance quality and repeatability. Much of the difficulty in obtaining high quality printed parts lies in finding optimum printing parameters. Currently, this requires trial and error performed by an expert. Finding the optimum printing parameters is also obfuscated by the variation in optimum parameters throughout the part due to part geometry and printer effects. To allow for locally optimized printing parameters, one can envision a machine learning algorithm that could take in an object, predict the best printing parameters, and communicate these parameters to a printer. With this scenario in mind, we developed a tool that can predict and implement locally optimized printing parameters in 3D printing. This tool consists of elements designed to detect errors in a printed part, predict the probability of local flaws occurring at each point in the part, and select the optimal local parameters for the highest quality part given hardware limitations. The results of this work were highlighted in Advanced Materials Technologies. In this paper, we will discuss in greater depth the workflow and algorithms involved with this tool that were not detailed in the journal publication.

additive manufacturing↗

DOE OSTI2022

Providing performance portable numerics for Intel GPUs

Summary With discrete Intel GPUs entering the high‐performance computing landscape, there is an urgent need for production‐ready software stacks for these platforms. In this article, we report how we enable the Ginkgo math library to execute on Intel GPUs by developing a kernel backed based on the DPC++ programming environment. We discuss conceptual differences between the CUDA and DPC++ programming models and describe workflows for simplified code conversion. We evaluate the performance of basic and advanced sparse linear algebra routines available in Ginkgo's DPC++ backend in the hardware‐specific performance bounds and compare against routines providing the same functionality that ship with Intel's oneMKL vendor library.

97 MATHEMATICS AND COMPUTING↗