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DOE OSTI2022

Data-centric machine learning in quantum information science

Abstract We propose a series of data-centric heuristics for improving the performance of machine learning systems when applied to problems in quantum information science. In particular, we consider how systematic engineering of training sets can significantly enhance the accuracy of pre-trained neural networks used for quantum state reconstruction without altering the underlying architecture. We find that it is not always optimal to engineer training sets to exactly match the expected distribution of a target scenario, and instead, performance can be further improved by biasing the training set to be slightly more mixed than the target. This is due to the heterogeneity in the number of free variables required to describe states of different purity, and as a result, overall accuracy of the network improves when training sets of a fixed size focus on states with the least constrained free variables. For further clarity, we also include a ‘toy model’ demonstration of how spurious correlations can inadvertently enter synthetic data sets used for training, how the performance of systems trained with these correlations can degrade dramatically, and how the inclusion of even relatively few counterexamples can effectively remedy such problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Tag-Split Cache for Efficient GPGPU Cache Utilization

Modern GPUs employ cache to improve memory system efficiency. However, large amount of cache space is underutilized due to irregular memory accesses and poor spatial locality which exhibited commonly in GPU applications. Our experiments show that using smaller cache lines could improve cache space utilization, but it also frequently suffers from significant performance loss by introducing large amount of extra cache requests. In this work, we propose a novel cache design named tag-split cache (TSC) that enables fine-grained cache storage to address the problem of cache space underutilization while keeping memory request number unchanged. TSC divides tag into two parts to reduce storage overhead, and it supports multiple cache line replacement in one cycle.

performance and energy optimization↗

DOE OSTI2023

Optimizing Communication in 2D Grid-Based MPI Applications at Exascale

The new reality of exascale computing faces many challenges in achieving optimal performance on large numbers of nodes. A key challenge is the efficient utilization of the message-passing interface (MPI), a critical component for process communication. This paper explores communication optimization strategies to harness the GPU-accelerated architectures of these supercomputers. We focus on MPI applications where processors form a two-dimensional process grid, a common arrangement in applications involving dense matrix operations. This configuration offers a unique opportunity to implement innovative strategies to improve performance and maintain effective load distribution. We study two applications— Dist-FW (Apsp:all-pair-shortest-path) and HPL-MxP (LU factorization with Mixed precision)—on two accelerated systems: Summit (IBM Power and NVIDIA V100) and Frontier (AMD EPYC and MI250X). These supercomputers are operated by the Oak Ridge Leadership Computing Facility (OLCF) and are currently ranked #1 and #5 on the Top500 list. We show how to scale up both applications to exascale levels and tackle the MPI challenges related to implementation, synchronization, and performance. We also compare the performance of several communication strategies at an unprecedented scale. Accurately predicting application performance becomes crucial for cost reduction as the computational scale grows. To address this, we suggest a hyperbolic model as a better alternative to the traditional one-sided asymptotic model for predicting future application performance at such large scales.

Lu, Hao↗

DOE OSTI2018

Final Technical Report for: A Unified Data-Driven Approach for Programming In Situ Analysis and Visualization

The placement and movement of data is becoming the key limiting factor on both performance and energy efficiency of high performance computations. As systems generate more data, it is becoming increasingly difficult to actually move that data elsewhere for post-processing, as the rate of improvements in supporting I/O infrastructure is not keeping pace. Together, these trends are creating a shift in how we think about exascale computations, from a viewpoint that focuses on FLOPS to one that focuses on data and data-centric operations as fundamental to the reasoning about, and optimization of, scientific workflows on extreme-scale architectures. The overarching goal of our effort was the study of a unified data-driven approach for programming applications and in situ analysis and visualization. Our work was to understand the interplay between data-centric programming model requirements at extreme-scale and the overall impact of those requirements on the design, capabilities, flexibility, and implementation details for both applications and the supporting in situ infrastructure. In this context, we made many improvements to the Legion programming system (one of the leading data-centric models today) and demonstrated in situ analyses on real application codes using these improvements.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2017

A Unified Data-Driven Approach for Programming In Situ Analysis and Visualization: An Interim Report of Sandia Sub-Team Contributions

As we look ahead to next generation high performance computing platforms, the placement and movement of data is becoming the key-limiting factor on both performance and energy efficiency. Furthermore, the increased quantities of data the systems are capable of generating, in conjunction with the insufficient rate of improvements in the supporting I/0 infrastructure, is forcing applications away from the off-line post-processing of data towards techniques based on in ,situ analysis and visualization. Together, these challenges are shaping how we will both design and develop effective, performant and energy-efficient software. In particular, the challenges highlight the need for data and data-centric operations to be fundamental in the reasoning about, and optimization of, scientific workflows on extreme-scale architectures.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1994

Recent NASA studies of reusable launch vehicles

Issues and studies involved in the process for developing earth to orbit (ETO) space transportation options are listed. Space transportation options must consider not only future national needs, but how such options best fit into an overall space transportation architecture. Using total architecture life cycle cost, for example, as an optimization factor may suggest different vehicle options for various payload classes and missions. NASA studies of vehicle options over the past several years have examined these relationships. Air and ground launch concepts and airbreathing systems are covered.

Piland, William M.↗

NASA NTRS1999

Practical Aerodynamic Design Optimization Based on the Navier-Stokes Equations and a Discrete Adjoint Method

Compressible and incompressible versions of a three-dimensional unstructured mesh Reynolds-averaged Navier-Stokes flow solver have been differentiated and resulting derivatives have been verified by comparisons with finite differences and a complex-variable approach. In this implementation, the turbulence model is fully coupled with the flow equations in order to achieve this consistency. The accuracy demonstrated in the current work represents the first time that such an approach has been successfully implemented. The accuracy of a number of simplifying approximations to the linearizations of the residual have been examined. A first-order approximation to the dependent variables in both the adjoint and design equations has been investigated. The effects of a "frozen" eddy viscosity and the ramifications of neglecting some mesh sensitivity terms were also examined. It has been found that none of the approximations yielded derivatives of acceptable accuracy and were often of incorrect sign. However, numerical experiments indicate that an incomplete convergence of the adjoint system often yield sufficiently accurate derivatives, thereby significantly lowering the time required for computing sensitivity information. The convergence rate of the adjoint solver relative to the flow solver has been examined. Inviscid adjoint solutions typically require one to four times the cost of a flow solution, while for turbulent adjoint computations, this ratio can reach as high as eight to ten. Numerical experiments have shown that the adjoint solver can stall before converging the solution to machine accuracy, particularly for viscous cases. A possible remedy for this phenomenon would be to include the complete higher-order linearization in the preconditioning step, or to employ a simple form of mesh sequencing to obtain better approximations to the solution through the use of coarser meshes. An efficient surface parameterization based on a free-form deformation technique has been utilized and the resulting codes have been integrated with an optimization package. Lastly, sample optimizations have been shown for inviscid and turbulent flow over an ONERA M6 wing. Drag reductions have been demonstrated by reducing shock strengths across the span of the wing. In order for large scale optimization to become routine, the benefits of parallel architectures should be exploited. Although the flow solver has been parallelized using compiler directives. The parallel efficiency is under 50 percent. Clearly, parallel versions of the codes will have an immediate impact on the ability to design realistic configurations on fine meshes, and this effort is currently underway.

Grossman, Bernard↗

NASA NTRS2004

Radiometer Design Analysis Based Upon Measurement Uncertainty

This paper introduces a method for predicting the performance of a radiometer design based on calculating the measurement uncertainty. The variety in radiometer designs and the demand for improved radiometric measurements justify the need for a more general and comprehensive method to assess system performance. Radiometric resolution, or sensitivity, is a figure of merit that has been commonly used to characterize the performance of a radiometer. However when evaluating the performance of a calibration design for a radiometer, the use of radiometric resolution has limited application. These limitations are overcome by considering instead the measurement uncertainty. A method for calculating measurement uncertainty for a generic radiometer design including its calibration algorithm is presented. The result is a generalized technique by which system calibration architectures and design parameters can be studied to optimize instrument performance for given requirements and constraints. Example applications demonstrate the utility of using measurement uncertainty as a figure of merit.

Racette, Paul E.↗

NASA NTRS2006

Processing-Related Issues for the Design and Lifing of SiC/SiC Hot-Section Components

For successful SiC/SiC engine components, numerous process steps related to the fiber, fiber architecture, interphase coating, and matrix need to be optimized. Under recent NASA-sponsored programs, it was determined that many of these steps in their initial approach were inadequate, resulting in less than optimum thermostructural and life properties for the as-fabricated components. This presentation will briefly review many of these process issues, the key composite properties they degrade, their underlying mechanisms, and current process remedies developed by NASA and others.

DiCarlo, J.↗

NASA NTRS2003

Software for Acoustic Rendering

SLAB is a software system that can be run on a personal computer to simulate an acoustic environment in real time. SLAB was developed to enable computational experimentation in which one can exert low-level control over a variety of signal-processing parameters, related to spatialization, for conducting psychoacoustic studies. Among the parameters that can be manipulated are the number and position of reflections, the fidelity (that is, the number of taps in finite-impulse-response filters), the system latency, and the update rate of the filters. Another goal in the development of SLAB was to provide an inexpensive means of dynamic synthesis of virtual audio over headphones, without need for special-purpose signal-processing hardware. SLAB has a modular, object-oriented design that affords the flexibility and extensibility needed to accommodate a variety of computational experiments and signal-flow structures. SLAB s spatial renderer has a fixed signal-flow architecture corresponding to a set of parallel signal paths from each source to a listener. This fixed architecture can be regarded as a compromise that optimizes efficiency at the expense of complete flexibility. Such a compromise is necessary, given the design goal of enabling computational psychoacoustic experimentation on inexpensive personal computers.

Miller, Joel D.↗

NASA NTRS2012

TriG: Next Generation Scalable Spaceborne GNSS Receiver

TriG is the next generation NASA scalable space GNSS Science Receiver. It will track all GNSS and additional signals (i.e. GPS, GLONASS, Galileo, Compass and Doris). Scalable 3U architecture and fully software and firmware recofigurable, enabling optimization to meet specific mission requirements. TriG GNSS EM is currently undergoing testing and is expected to complete full performance testing later this year.

Global Navigation Satellite Systems (GNSS)↗

NASA NTRS2016

Occultation Modeling for Radiation Obstruction Effects on Spacecraft Systems

A geometric occultation model has been developed to determine line-of-sight obstruction of radiation sources expected for different NASA space exploration mission designs. Example applications includes fidelity improvements for surface lighting conditions, radiation pressure, thermal and power subsystem modeling. The model makes use of geometric two dimensional shape primitives to most effectively model space vehicles. A set of these primitives is used to represent three dimensional obstructing objects as a two dimensional outline from the perspective of an observing point of interest. Radiation sources, such as the Sun or a Moon's albedo is represented as a collection of points, each of which is assigned a flux value to represent a section of the radiation source. Planetary bodies, such as a Martian moon, is represented as a collection of triangular facets which are distributed in spherical height fields for optimization. These design aspects and the overall model architecture will be presented. Specific uses to be presented includes a study of the lighting condition on Phobos for a possible future surface mission, and computing the incident flux on a spacecraft's solar panels and radiators from direct and reflected solar radiation subject to self-shadowing or shadowing by third bodies.

de Carufel, Guy↗

NASA NTRS2016

Commercial Application of In-Space Assembly

In-Space assembly (ISA) expands the opportunities for cost effective emplacement of systems in space. Currently, spacecraft are launched into space and deploy into their operational configuration through a carefully choreographed sequence of operations. The deployment operation dictates the arrangement of the primary systems on the spacecraft, limiting the ability to take full advantage of launch vehicles volume and mass capability. ISA enables vastly different spacecraft architectures and emplacement scenarios to be achieved, including optimal launch configurations ranging from single launch and assembly to on-orbit aggregation of multiple launches at different orbital locations and times. The spacecraft can be visited at different orbital locations and times to effect expansion and maintenance of an operational capability. To date, the primary application of ISA has been in large programs funded by government organizations, such as the International Space Station. Recently, Space Systems Loral (SSL) led a study funded by the Defense Advanced Research Projects Agency (DARPA), called Dragonfly, to investigate the commercial applicability and economic advantages of ISA. In the study, it was shown that ISA enables SSL to double the capability of a commercial satellite system by taking advantage of alternate packaging approaches for the reflectors. The study included an ultra-light-weight robotic system, derived from Mars manipulator designs, to complete assembly of portions of the antenna system using a tool derived from DARPA orbital express and National Aeronautics and Space Administration (NASA) automated structural assembly experience. The mechanical connector that enables robotic ISA takes advantage of decades of development by NASA from the 1970's to 1980's during the Space Station Freedom program, the precursor to the ISS. The mechanical connector was originally designed for rapid astronaut assembly while also providing a high quality structural connection with linear load deflection response. The paper will discuss the business case for ISA, the general approach taken to exploit on-orbit assembly in the GEO communication satellite market, and the concept of operations associated with the ISA approach, thus laying the foundation for ISA to become an accepted operational approach for commercial in-space operations.

Lymer, John↗

DOE OSTI2025

Comprehensive assessment of deep reinforcement learning approaches for economic dispatch in nuclear-driven microgrids

As the electrical grid integrates more variable renewable energy sources such as wind and solar, the demand for distributed and flexible systems to address this increased variability becomes critical. Nuclear-driven microgrids provide a promising solution by offering stable generation to complement intermittent renewables, ensuring grid reliability and operating efficiency. This paper proposes a recurrent deep reinforcement learning framework for optimal economic dispatch in a nuclear-powered microgrid integrating renewable energy sources, small modular reactors, battery storage systems, and balance-of-plant dynamics. A three-agent control architecture is developed, where demand and renewable energy agents act as forecasters, and a reinforcement learning-based dispatch agent performs real-time energy allocation. A nonlinear programming formulation is first used to generate an optimal baseline for benchmarking. The proposed dispatch controller, based on Proximal Policy Optimization enhanced with Long Short-Term Memory networks, exploits temporal correlations in system dynamics by taking advantage of the time series used as inputs to improve policy robustness under uncertainty. Comparative analysis against established deep reinforcement learning methods, including Proximal Policy Optimization with a feedforward architecture, Soft Actor-Critic, and Twin Delayed Deep Deterministic Policy Gradient, demonstrates superior performance. Numerical results indicate that the proposed controller achieves a 0.39% cost reduction relative to the nonlinear programming benchmark and outperforms other learning-based methods by generating additional revenue of up to 0.35%. All reinforcement learning controllers compute dispatch actions in less than 0.3 s, resulting in a computational speedup of more than three orders of magnitude over the nonlinear programming baseline. The findings of this paper highlight their applicability for real-time operation and control in nuclear-integrated microgrids under volatile operating conditions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Power-Capping Metric Evaluation for Improving Energy Efficiency in HPC Applications

With high-performance computing systems now running at exascale, optimizing power-scaling management and resource utilization has become more critical than ever. This paper explores runtime power-capping optimizations that leverage integrated CPU-GPU power management on architectures like the NVIDIA GH200 superchip. We evaluate energy-performance metrics that account for simultaneous CPU and GPU power-capping effects by using two complementary approaches: speedup-energy-delay and a Euclidean distance-based multi-objective optimization method. By targeting a mostly compute-bound exascale science application, the Locally Self-Consistent Multiple Scattering (LSMS), we explore challenging scenarios to identify potential opportunities for energy savings in exascale applications, and we recognize that even modest reductions in energy consumption can have significant overall impacts. Our results highlight how GPU task-specific dynamic power-cap adjustments combined with integrated CPU-GPU power steering can improve the energy utilization of certain GPU tasks, thereby laying the groundwork for future adaptive optimization strategies.

Patrou, Maria [ORNL] (ORCID:0000000339754638)↗

DOE OSTI2021

Multiplexed characterization of rationally designed promoter architectures deconstructs combinatorial logic for IPTG-inducible systems

Abstract A crucial step towards engineering biological systems is the ability to precisely tune the genetic response to environmental stimuli. In the case of Escherichia coli inducible promoters, our incomplete understanding of the relationship between sequence composition and gene expression hinders our ability to predictably control transcriptional responses. Here, we profile the expression dynamics of 8269 rationally designed, IPTG-inducible promoters that collectively explore the individual and combinatorial effects of RNA polymerase and LacI repressor binding site strengths. We then fit a statistical mechanics model to measured expression that accurately models gene expression and reveals properties of theoretically optimal inducible promoters. Furthermore, we characterize three alternative promoter architectures and show that repositioning binding sites within promoters influences the types of combinatorial effects observed between promoter elements. In total, this approach enables us to deconstruct relationships between inducible promoter elements and discover practical insights for engineering inducible promoters with desirable characteristics.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRSDate not supplied

Parallel Hybrid Turboprop Performance Modeling and Optimization

NASA’s Electrified Powertrain Flight Demonstration (EPFD) project conducts ground and flight tests of integrated Megawatt (MW) class hybrid-electric powertrain systems on regional turboprop aircraft demonstrators. To meet the increased demand for assessment of potential capabilities and benefits from these novel vehicle configurations, NASA is developing tooling and models to estimate the performance of hybridized regional turboprops. This paper covers the development of a parametrically driven performance model for a De Havilland Canada Dash 8-400 (Q400) regional turboprop integrated with a novel parallel hybrid architecture using the Gascon framework. Gascon is a modern reimplementation of the General Aviation Synthesis Program (GASP) built using the Condor mathematical modeling framework in Python. Within Gascon, a parametric representation of the parallel hybrid architecture was synthesized, which features the electric motor coupled to the power turbine. This capability allows for in-the-loop optimization of the parametric parallel hybrid architecture to characterize the mission capabilities and fuel savings of the design and determine optimal power scheduling strategies for efficient electric power management for a given mission. The study shows that a fuel savings of up to 20% can be achieved, but that increased fuel savings comes at the expense of payload capacity.

Gascon↗

NASA NTRSDate not supplied

Parallel Hybrid Turboprop Performance Modeling and Optimization

Gascon↗