Results for “computational framework” — Page 69

DOE OSTI2022

Super-Resolution Approaches in Three-Dimensions for Classification and Screening of Commercial-Off-The-Shelf Components

X-ray computed tomography is generally a primary step in characterization of defective electronic components, but is generally too slow to screen large lots of components. Super-resolution imaging approaches, in which higher-resolution data is inferred from lower-resolution images, have the potential to substantially reduce collection times for data volumes accessible via x-ray computed tomography. Here we seek to advance existing two-dimensional super-resolution approaches directly to three-dimensional computed tomography data. Multiple scan resolutions over a half order of magnitude of resolution were collected for four classes of commercial electronic components to serve as training data for a deep-learning, super-resolution network. A modular python framework for three-dimensional super-resolution of computed tomography data has been developed and trained over multiple classes of electronic components. Initial training and testing demonstrate the vast promise for these approaches, which have the potential for more than an order of magnitude reduction in collection time for electronic component screening.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

HQ-Sim: High-performance State Vector Simulation of Quantum Circuits on Heterogeneous HPC Systems

Quantum circuit simulations are applied in more and more circum- stances as the quantum computing community becomes broader. It helps researchers to evaluate quantum algorithms and relieve the burden of limited quantum computing resources. However, most of the state-of-the-art quantum simulators utilize either CPU or GPU to store and calculate the state vector, which results in resource starvation. Moreover, the maximum number of qubits supported by the simulator is bounded by the memory, since the memory utilization increases exponentially with the number of qubits. In this study, we leverage Heterogeneous computing to utilize both CPU and GPU to store and update state vectors. We also integrate lossy data compression to reduce memory requirements. Specifically, we develop a heterogeneous framework that has a dynamic scheduler to fully utilize the computing resources. We apply lossy compression to chunked state vector to make the maximum number of qubits higher than the regular simulators, the compression also benefits the data movement between CPU and GPU.

Zhang, Boyuan↗

DOE OSTI2025

Advancing Additive Manufacturing Through Artificial Intelligence–Powered, High-Throughput, Nondestructive Characterization and Process Optimization

This Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and ZEISS Industrial Metrology has demonstrated the transformative potential of artificial intelligence (AI)-enabled x-ray computed tomography (XCT) to accelerate the qualification and certification of additively manufactured (AM) parts. At the core of this effort is Simurgh, an AI-powered XCT reconstruction framework jointly advanced by ORNL and ZEISS that integrates computer-aided design (CAD) models, physics-based simulations, and deep learning to overcome the long-standing challenges of metal artifact correction, long scan durations, and limited flaw detectability in dense and geometrically complex components. Simurgh enables high-throughput, high-quality 3D reconstruction from sparse and fast scans, which reduces XCT acquisition times by more than an order of magnitude and simultaneously improves defect detection limits by up to fourfold compared with industry-standard approaches. This capability reduces scan costs by more than 50%, lowers labor overhead, and makes XCT characterization economically viable for routine industrial use. By enabling reliable flaw detection in minutes rather than hours, Simurgh facilitates real-time feedback loops for process parameter optimization, which was highlighted in a recent npj Computational Materials (a Nature journal) issue. In the published study, more than 100 alloy coupons were characterized within a single day. This work represents a tenfold acceleration in the development of novel AM alloys and processes compared with conventional workflows. The ZEISS collaboration has also demonstrated the scalability of Simurgh to diverse application domains, including aerospace, nuclear, automotive, and biomedical components; in these applications, ensuring structural integrity is paramount. By drastically reducing barriers to XCT adoption, this partnership has laid the foundation for digital twins and data-driven certification pipelines and directly addressed bottlenecks in qualifying new materials and designs. Together, ORNL and ZEISS have shown that Simurgh advances the state of the art in nondestructive evaluation and aligns with the broader mission of enabling Industry 4.0 manufacturing ecosystems, in which intelligent, cost-effective, rapid quality assurance is integral to accelerating innovation and ensuring safety in critical applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Advancing Additive Manufacturing Through Artificial Intelligence–Powered, High-Throughput, Nondestructive Characterization and Process Optimization

This Cooperative Research and Development Agreement (CRADA) between Oak Ridge National Laboratory (ORNL) and ZEISS Industrial Metrology has demonstrated the transformative potential of artificial intelligence (AI)-enabled x-ray computed tomography (XCT) to accelerate the qualification and certification of additively manufactured (AM) parts. At the core of this effort is Simurgh, an AI-powered XCT reconstruction framework jointly advanced by ORNL and ZEISS that integrates computer-aided design (CAD) models, physics-based simulations, and deep learning to overcome the long-standing challenges of metal artifact correction, long scan durations, and limited flaw detectability in dense and geometrically complex components. Simurgh enables high-throughput, high-quality 3D reconstruction from sparse and fast scans, which reduces XCT acquisition times by more than an order of magnitude and simultaneously improves defect detection limits by up to fourfold compared with industry-standard approaches. This capability reduces scan costs by more than 50%, lowers labor overhead, and makes XCT characterization economically viable for routine industrial use. By enabling reliable flaw detection in minutes rather than hours, Simurgh facilitates real-time feedback loops for process parameter optimization, which was highlighted in a recent npj Computational Materials (a Nature journal) issue. In the published study, more than 100 alloy coupons were characterized within a single day. This work represents a tenfold acceleration in the development of novel AM alloys and processes compared with conventional workflows. The ZEISS collaboration has also demonstrated the scalability of Simurgh to diverse application domains, including aerospace, nuclear, automotive, and biomedical components; in these applications, ensuring structural integrity is paramount. By drastically reducing barriers to XCT adoption, this partnership has laid the foundation for digital twins and data-driven certification pipelines and directly addressed bottlenecks in qualifying new materials and designs. Together, ORNL and ZEISS have shown that Simurgh advances the state of the art in nondestructive evaluation and aligns with the broader mission of enabling Industry 4.0 manufacturing ecosystems, in which intelligent, cost-effective, rapid quality assurance is integral to accelerating innovation and ensuring safety in critical applications.

36 MATERIALS SCIENCE↗

NASA NTRS2006

General Aviation Data Framework

The Flight Research Services Directorate at the NASA Langley Research Center (LaRC) provides development and operations services associated with three general aviation (GA) aircraft used for research experiments. The GA aircraft includes a Cessna 206X Stationair, a Lancair Colombia 300X, and a Cirrus SR22X. Since 2004, the GA Data Framework software was designed and implemented to gather data from a varying set of hardware and software sources as well as enable transfer of the data to other computers or devices. The key requirements for the GA Data Framework software include platform independence, the ability to reuse the framework for different projects without changing the framework code, graphics display capabilities, and the ability to vary the interfaces and their performance. Data received from the various devices is stored in shared memory. This paper concentrates on the object oriented software design patterns within the General Aviation Data Framework, and how they enable the construction of project specific software without changing the base classes. The issues of platform independence and multi-threading which enable interfaces to run at different frame rates are also discussed in this paper.

Blount, Elaine M.↗

DOE OSTI2021

Optimal Decision Making in High-Throughput Virtual Screening Pipelines

ABSTRACT Effective selection of the potential candidates that meet certain conditions in a tremendously large search space has been one of the major concerns in many real-world applications. In addition to the nearly infinitely large search space, rigorous evaluation of a sample based on the reliable experimental or computational platform is often prohibitively expensive, making the screening problem more challenging. In such a case, constructing a high-throughput screening (HTS) pipeline that pre-sifts the samples expected to be potential candidates through the efficient earlier stages, results in a significant amount of savings in resources. However, to the best of our knowledge, despite many successful applications, no one has studied optimal pipeline design or optimal pipeline operations. In this study, we propose two optimization frameworks, applying to most (if not all) screening campaigns involving experimental or/and computational evaluations, for optimally determining the screening thresholds of an HTS pipeline. We validate the proposed frameworks on both analytic and practical scenarios. In particular, we consider the optimal computational campaign for the long non-coding RNA (lncRNA) classification as a practical example. To accomplish this, we built the high-throughput virtual screening (HTVS) pipeline for classifying the lncRNA. The simulation results demonstrate that the proposed frameworks significantly reduce the effective selection cost per potential candidate and make the HTS pipelines less sensitive to their structural variations. In addition to the validation, we provide insights on constructing a better HTS pipeline based on the simulation results.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

A Comparison of Model Predictive Control Architectures for Application to Electrified Aircraft Propulsion Systems

As electrified aircraft propulsion (EAP) systems continue to mature, more sophisticated hardware and software are being developed to balance operations among electric machines and gas-turbine engines. In hybrid-electric propulsion systems, the increased complexity resulting from integrating turbine-engine shafts with electric machines necessitates control methodologies to account for various physical domains. Ideal controllers for hybrid-electric engines manage systems, subsystems, and their interactions in a coordinated fashion, able to account for safety and performance goals while being computationally efficient. In a previous work, linear model predictive control (MPC) schemes were implemented in centralized and distributed frameworks on a nonlinear turbofan engine model as a proof of concept. However, these schemes were not evaluated for computational complexity, prompting further study. The research presented here develops hierarchical MPC schemes to reduce the computational burden of the previous MPC schemes. A two-tier framework is implemented, where a slower sampling MPC controls electric machines and determines fan-speed tracking goals for a faster sampling controller, which is either a MPC or a proportional-integral (PI) controller. The proposed designs are compared to the centralized MPC investigated previously, and performance is measured via fan speed tracking error, energy storage state-of-charge, and computation time. Results reveal that the hierarchical MPC scheme employing a lower-level PI controller improves computation time while maintaining comparable tracking and state-of-charge regulation to the centralized scheme.

model predictive control↗

NASA NTRSDate not supplied

A Comparison of Model Predictive Control Architectures for Application to Electrified Aircraft Propulsion Systems

As electrified aircraft propulsion (EAP) systems continue to mature, more sophisticated hardware and software are being developed to balance operations among electric machines and gas-turbine engines. In hybrid-electric propulsion systems, the increased complexity resulting from integrating turbine-engine shafts with electric machines necessitates control methodologies to account for various physical domains. Ideal controllers for hybrid-electric engines manage systems, subsystems, and their interactions in a coordinated fashion, able to account for safety and performance goals while being computationally efficient. In a previous work, linear model predictive control (MPC) schemes were implemented in centralized and distributed frameworks on a nonlinear turbofan engine model as a proof of concept. However, these schemes were not evaluated for computational complexity, prompting further study. The research presented here develops hierarchical MPC schemes to reduce the computational burden of the previous MPC schemes. A two-tier framework is implemented, where a slower sampling MPC controls electric machines and determines fan-speed tracking goals for a faster sampling controller, which is either a MPC or a proportional-integral (PI) controller. The proposed designs are compared to the centralized MPC investigated previously, and performance is measured via fan speed tracking error, energy storage state-of-charge, and computation time. Results reveal that the hierarchical MPC scheme employing a lower-level PI controller improves computation time while maintaining comparable tracking and state-of-charge regulation to the centralized scheme.

model predictive control↗

NASA NTRSDate not supplied

Database Design Strategies for Coordinated Simulation and Testing in Additive Manufacturing

The qualification and certification (Q&C) process presents a significant challenge for widespread adoption of additive manufacturing (AM) materials and processes for aerospace applications. A relational database framework will be presented as a tool for data curation of coordinated experimental and computational materials modeling research activities. A comparison of relational and hierarchical data structures in this domain will be emphasized through the evolution of a database design strategy. This framework’s mission is to support the advancement of computational materials-informed Q&C by providing the necessary data infrastructure to trace reliability and reproducibility measures through unified AM materials simulation and experimental testing. FAIR (findable, accessible, interoperable, and reusable) data will be highlighted as a necessary precursor for automation of specific actions, which ultimately reduces the time and expense burden for Q&C. The discussion will be mostly limited to back-end design elements, though a few front-end user experience examples will also be shared.

Qualification↗

NASA NTRS2004

Unsteady Analyses of Valve Systems in Rocket Engine Testing Environments

This paper discusses simulation technology used to support the testing of rocket propulsion systems by performing high fidelity analyses of feed system components. A generalized multi-element framework has been used to perform simulations of control valve systems. This framework provides the flexibility to resolve the structural and functional complexities typically associated with valve-based high pressure feed systems that are difficult to deal with using traditional Computational Fluid Dynamics (CFD) methods. In order to validate this framework for control valve systems, results are presented for simulations of a cryogenic control valve at various plug settings and compared to both experimental data and simulation results obtained at NASA Stennis Space Center. A detailed unsteady analysis has also been performed for a pressure regulator type control valve used to support rocket engine and component testing at Stennis Space Center. The transient simulation captures the onset of a modal instability that has been observed in the operation of the valve. A discussion of the flow physics responsible for the instability and a prediction of the dominant modes associated with the fluctuations is presented.

Shipman, Jeremy↗

DOE OSTI2020

Improving climate model coupling through a complete mesh representation: a case study with E3SM (v1) and MOAB (v5.x)

One of the fundamental factors contributing to the spatiotemporal inaccuracy in climate modeling is the mapping of solution field data between different discretizations and numerical grids used in the coupled component models. The typical climate computational workflow involves evaluation and serialization of the remapping weights during the preprocessing step, which is then consumed by the coupled driver infrastructure during simulation to compute field projections. Tools like Earth System Modeling Framework (ESMF) and TempestRemap offer capability to generate conservative remapping weights, while the Model Coupling Toolkit (MCT) that is utilized in many production climate models exposes functionality to make use of the operators to solve the coupled problem. However, such multistep processes present several hurdles in terms of the scientific workflow and impede research productivity. In order to overcome these limitations, we present a fully integrated infrastructure based on the Mesh Oriented datABase (MOAB) library, which allows for a complete description of the numerical grids and solution data used in each submodel. Through a scalable advancing-front intersection algorithm, the supermesh of the source and target grids are computed, which is then used to assemble the high-order, conservative, and monotonicity-preserving remapping weights between discretization specifications. The Fortran-compatible interfaces in MOAB are utilized to directly link the submodels in the Energy Exascale Earth System Model (E3SM) to enable online remapping strategies in order to simplify the coupled workflow process. We demonstrate the superior computational efficiency of the remapping algorithms in comparison with other state-of-the-science tools and present strong scaling results on large-scale machines for computing remapping weights between the spectral element atmosphere and finite volume discretizations on the polygonal ocean grids.

58 GEOSCIENCES↗

NASA NTRS2010

Kepler Science Operations Center Pipeline Framework

The Kepler mission is designed to continuously monitor up to 170,000 stars at a 30 minute cadence for 3.5 years searching for Earth-size planets. The data are processed at the Science Operations Center (SOC) at NASA Ames Research Center. Because of the large volume of data and the memory and CPU-intensive nature of the analysis, significant computing hardware is required. We have developed generic pipeline framework software that is used to distribute and synchronize the processing across a cluster of CPUs and to manage the resulting products. The framework is written in Java and is therefore platform-independent, and scales from a single, standalone workstation (for development and research on small data sets) to a full cluster of homogeneous or heterogeneous hardware with minimal configuration changes. A plug-in architecture provides customized control of the unit of work without the need to modify the framework itself. Distributed transaction services provide for atomic storage of pipeline products for a unit of work across a relational database and the custom Kepler DB. Generic parameter management and data accountability services are provided to record the parameter values, software versions, and other meta-data used for each pipeline execution. A graphical console allows for the configuration, execution, and monitoring of pipelines. An alert and metrics subsystem is used to monitor the health and performance of the pipeline. The framework was developed for the Kepler project based on Kepler requirements, but the framework itself is generic and could be used for a variety of applications where these features are needed.

Klaus, Todd C.↗

NASA NTRS2018

Blunt-Body Paradox and Improved Application of Transient-Growth Framework

The “Reshotko-Tumin transition criterion" based on optimal transient growth successfully correlates laboratory measurements of roughness induced transition over blunt body configurations. Even though transient growth has not been conclusively linked to the measured onset of transition, the above correlation denotes the only available physics-based model for subcritical transition in blunt body flows, since the latter do not support any modal instabilities at typical experimental conditions. Unlike other established models based on empirical curve fits that are valid for a specific subclass of datasets, the optimal-growth-based transition criterion appears to provide a reasonable correlation with measurements in various wind tunnel and ballistic range facilities and for a broad range of surface temperature ratios. This paper is focused on optimal growth calculations that improve upon significant shortcomings of the computations underlying the Reshotko-Tumin correlation. The improved framework is applied to leeward transition over a spherical section forebody that was tested in the Mach 6 Adjustable Contour Expansion wind tunnel at Texas A&M University. The computed results highlight the significance of nonparallel basic state evolution, curvature terms, and an optimization procedure that varies both inflow and outflow locations of the transient growth interval. More important, the results indicate that the modified correlation is very close to its original form, and hence, that the accuracy of the transient-growth-based transition criterion is not compromised by using a more thorough theoretical framework. Yet the results also show that the optimal energy gain up to the predicted transition onset location can be rather small, highlighting the need to further investigate the optimal growth criterion for additional experimental configurations and to also uncover the in-depth physics underlying blunt body transition.

Freestream conditions↗

DOE OSTI2020

Software Framework for Federated Science Instruments

There is an unprecedented promise of enhanced capabilities for federations of leadership computing systems and experimental science facilities by leveraging software technologies for fast and efficient operations. These federations seek to unify different science instruments, both computing and experimental, to effectively support science users and operators to execute complex workflows. The FedScI project addresses the software challenges associated with the formation and operation of federated environments by leveraging recent advances in containerization of software and softwarization of hardware. We propose a software framework to streamline the federation usage by science users and it’s provisioning and operations by facility providers. A distinguishing element of our work is the support for improved interaction between experimental devices, such as beam-line instruments, and more traditional high-performance computing resources, including compute, network, storage systems. We present guiding principles for the software framework and highlight portions of a current prototype implementation. We describe our science use case involving neutron imaging beam-lines (SNAP/BL-3, Imaging/CG-1D) at the Spallation Neutron Source and High Flux Isotope Reactor facilities at Oak Ridge National Laboratory. Additionally, we detail plans for a more direct instrument interaction within a federated environment, which could enable more advanced workflows with feedback loops to shorten the time to science.

Naughton III, Thomas↗

DOE OSTI2021

Enabling Pulse-level Programming, Compilation, and Execution in XACC

Noisy gate-model quantum processing units (QPUs) are currently available from vendors over the cloud, and digital quantum programming approaches exist to run low-depth circuits on physical hardware. These digital representations are ultimately lowered to pulse-level instructions by vendor quantum control systems to affect unitary evolution representative of the submitted digital circuit. Vendors are beginning to open this pulse-level control system to the public via specified interfaces. Robust programming methodologies, software frameworks, and backend simulation technologies for this analog model of quantum computation will prove critical to advancing pulse-level control research and development. Prototypical use cases for this include error mitigation, optimal pulse control, and physics-inspired pulse construction. Here we present an extension to the XACC quantum-classical software framework that enables pulse-level programming for superconducting, gate-model quantum computers, and a novel, general, and extensible pulse-level simulation backend for XACC that scales on classical compute clusters via MPI. Our work enables custom backend Hamiltonian definitions and gate-level compilation to available pulses with a focus on performance and scalability. We end with a demonstration of this capability, and show how to use XACC for pertinent pulse-level programming tasks.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Exploiting voxel-sparsity for bone imaging with sparse-view cone-beam computed tomography

An optimization-based image reconstruction frame work is developed specifically for bone imaging. This framework exploits voxel-sparsity by use of ℓ 1 -norm image regularization and it enables image reconstruction from sparse-view cone-beam computed tomography (CBCT) acquisition. The effectiveness of the voxel-sparsity regularization is enhanced by using a blurred image representation. Ramp-filtering is included in the data discrepancy term and it has the effect of acting as a preconditioner, reducing the necessary number of iterations. The bone image reconstruction framework is demonstrated on CBCT data taken from an equine metacarpal condyle specimen.

Bone imaging↗

DOE OSTI2020

Process optimization of complex geometries using feed forward control for laser powder bed fusion additive manufacturing

Additive manufacturing (AM) enables the fabrication of complex designs that are difficult to create by other means. Metal parts manufactured by laser powder bed fusion (LPBF) can incorporate intricate design features and demonstrate desirable mechanical properties. However, printing a part that is qualified for its intended application often involves reprinting and discarding many parts to eliminate defects, improve dimensional accuracy, and increase repeatability. The process of iteratively converging on the appropriate build parameters increases the time and cost of creating functional LPBF manufactured parts. This work describes a fast, scalable method for part-scale process optimization of arbitrary geometries. Additionally, the computational approach uses feature extraction to identify scan vectors in need of parameter adaptation and applies results from simulation-based feed forward control models. This method provides a framework to quickly optimize complex parts through the targeted application of models with a range of fidelity and by automating the transfer of optimization strategies to new part designs. The computational approach and algorithmic framework are described, a software package is implemented, the method is applied to parts with complex features, and parts are printed on a customized open architecture LPBF machine.

3D printing↗

DOE OSTI2023

Generalized dualities and supergroups

Abstract Using a recently developed formulation of double field theory in superspace, the graviton,B-field, gravitini, dilatini, and Ramond-Ramond bispinor are encoded in a single generalized supervielbein. Duality transformations are encoded as orthosymplectic transformations, extending the bosonic O(D,D) duality group, and these act on all constituents of the supervielbein in an easily computable way. We first review conventional non-abelian T-duality in the Green-Schwarz superstring and describe the dual geometries in the language of double superspace. Since dualities are related to super-Killing vectors, this includes as special cases both abelian and non-abelian fermionic T-duality. We then extend this approach to include Poisson-Lie T-duality and its generalizations, including the generalized coset construction recently discussed in [arXiv:1912.11036]. As an application, we construct the supergeometries associated with the integrableλandηdeformations of the AdS 5 × S 5 superstring. The deformation parametersλandηare identified with the possible one-parameter embeddings of the supergravity frame within the doubled supergeometry. In this framework, the Ramond-Ramond bispinors are directly computable purely from the algebraic data of the supergroup.

Physics↗