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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Provable Repair of Vision Transformers

Vision Transformers have emerged as state-of-the-art image recognition tools, but may still exhibit incorrect behavior. Incorrect image recognition can have disastrous consequences in safety-critical real-world applications such as self-driving automobiles. In this paper, we present Provable Repair of Vision Transformers (PRoViT), a provable repair approach that guarantees the correct classification of images in a repair set for a given Vision Transformer without modifying its architecture. PRoViT avoids negatively affecting correctly classified images (drawdown) by minimizing the changes made to the Vision Transformer’s parameters and original output. Here, we observe that for Vision Transformers, unlike for other architectures such as ResNet or VGG, editing just the parameters in the last layer achieves correctness guarantees and very low drawdown. We introduce a novel method for editing these last-layer parameters that enables PRoViT to efficiently repair state-of-the-art Vision Transformers for thousands of images, far exceeding the capabilities of prior provable repair approaches.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Videoshare

SAND2023-05132O Videoshare is an application that allows users to communicate in a variety of ways, including voice, video, and text, over a local network without having to use a central server or an internet connection. The software features: • Screen-sharing and connecting to external IP cameras. • Ability to hold group calls on computers running the same software and network. • Ability to connect to other computers running the same software. • Curating potential connections and manually adding IP addresses to available connections. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

McIlraith, Aiden↗
DOE OSTI2022

Computer-aided Veress needle guidance using endoscopic optical coherence tomography and convolutional neural networks

During laparoscopic surgery, the Veress needle is commonly used in pneumoperitoneum establishment. Precise placement of the Veress needle is still a challenge for the surgeon. In this study, a computer-aided endoscopic optical coherence tomography (OCT) system was developed to effectively and safely guide Veress needle insertion. This endoscopic system was tested by imaging subcutaneous fat, muscle, abdominal space, and the small intestine from swine samples to simulate the surgical process, including the situation with small intestine injury. Each tissue layer was visualized in OCT images with unique features and subsequently used to develop a system for automatic localization of the Veress needle tip by identifying tissue layers (or spaces) and estimating the needle-to-tissue distance. We used convolutional neural networks (CNNs) in automatic tissue classification and distance estimation. In conclusion, the average testing accuracy in tissue classification was 98.53 ± 0.39%, and the average testing relative error in distance estimation reached 4.42 ± 0.56% (36.09 ± 4.92 μm).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Neural-Network Inverse Design of SRF Cavities and Transmons for Bosonic Quantum Computation

Three-dimensional superconducting radio-frequency (SRF) cavities provide exceptionally long-lived electromagnetic modes and, when coupled to nonlinear elements such as transmon qubits, become promising architectures for bosonic quantum information processing. The inverse design of such systems, i.e., recovering device geometries that produce specified electromagnetic and coupling targets, is generally a one-to-many problem. The qubit-cavity coupling strength depends sensitively on both the transmon geometry and its position within the cavity's electromagnetic field. As these systems scale up and their design parameter spaces grow, the cost of conventional iterative simulation becomes prohibitive. We present two deep neural network (DNN) approaches that address this inverse-design problem at complementary levels of the design stack. The first proposes SRF cavity geometries that produce target cavity observables. The second proposes transmon qubit designs that produce target qubit-cavity parameters - the coupling rate, qubit frequency, and anharmonicity $(g, ν_q, α)$. The recovered candidate designs match the targets to within ~5% (cavity) and ~2% (transmon), confirmed by end-to-end re-simulation. Both approaches map desired device behavior directly to candidate designs, a fast alternative to the iterative simulation studies usually required.

Yaker, Joseph [Fermilab; Northwestern U.]↗
DOE OSTI2018

Experimental and Computational Investigation of Subcritical Near-Nozzle Spray Structure and Primary Atomization in the Engine Combustion Network Spray D

In order to improve understanding of the primary atomization process for diesel-like sprays, a collaborative experimental and computational study was focused on the near-nozzle spray structure for the Engine Combustion Network (ECN) Spray D single-hole injector. These results were presented at the 5th Workshop of the ECN in Detroit, Michigan. Application of x-ray diagnostics to the Spray D standard cold condition enabled quantification of distributions of mass, phase interfacial area, and droplet size in the near-nozzle region from 0.1 to 14 mm from the nozzle exit. Using these data, several modeling frameworks, from Lagrangian-Eulerian to Eulerian-Eulerian and from Reynolds-Averaged Navier-Stokes (RANS) to Direct Numerical Simulation (DNS), were assessed in their ability to capture and explain experimentally observed spray details. Due to its computational efficiency, the Lagrangian-Eulerian approach was able to provide spray predictions across a broad range of conditions. In general, this “engineering-level” simulation was able to reproduce the details of the droplet size distribution throughout the spray after calibration of the spray breakup model constants against the experimental data. Complementary to this approach, higher-fidelity modeling techniques were able to provide detailed insight into the experimental trends. For example, interface-capturing multiphase simulations were able to capture the experimentally observed bimodal behavior in the transverse interfacial area distributions in the near-nozzle region. Further analysis of the spray predictions suggests that peaks in the interfacial area distribution may coincide with regions of finely atomized droplets, whereas local minima may coincide with regions of continuous liquid structures. Lastly, the results from this study highlight the potential of x-ray diagnostics to reveal salient details of the near-nozzle spray structure and to guide improvements to existing primary atomization modeling approaches.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2019

De novo design of a homo-trimeric amantadine-binding protein

The computational design of a symmetric protein homo-oligomer that binds a symmetry-matched small molecule larger than a metal ion has not yet been achieved. We used de novo protein design to create a homo-trimeric protein that binds the C 3 symmetric small molecule drug amantadine with each protein monomer making identical interactions with each face of the small molecule. Solution NMR data show that the protein has regular three-fold symmetry and undergoes localized structural changes upon ligand binding. A high-resolution X-ray structure reveals a close overall match to the design model with the exception of water molecules in the amantadine binding site not included in the Rosetta design calculations, and a neutron structure provides experimental validation of the computationally designed hydrogen-bond networks. Exploration of approaches to generate a small molecule inducible homo-trimerization system based on the design highlight challenges that must be overcome to computationally design such systems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Towards quantum machine learning with tensor networks

Machine learning is a promising application of quantum computing, but challenges remain for implementation today because near-term devices have a limited number of physical qubits and high error rates. Motivated by the usefulness of tensor networks for machine learning in the classical context, we propose quantum computing approaches to both discriminative and generative learning, with circuits based on tree and matrix product state tensor networks, that could already have benefits with such near-term devices. The result is a unified framework in which classical and quantum computing can benefit from the same theoretical and algorithmic developments, and the same model can be trained classically then transferred to the quantum setting for additional optimization. Tensor network circuits can also provide qubit-efficient schemes in which, depending on the architecture, the number of physical qubits required scales only logarithmically with, or independently of the input or output data sizes. Here, we demonstrate our proposals with numerical experiments, training a discriminative model to perform handwriting recognition using a hybrid quantum-classical optimization procedure that could be carried out on quantum hardware today, and testing the noise resilience of the trained model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

In-Network DAQ Functions

A revolution in networking is changing how we compute, but we lack the tools that can channel this new capability to benefit science. It is now possible to write programs that operate "in" the network—on network cards (NICs) and network switches themselves, rather than on servers. These programs can analyze and reduce huge volumes of data as they flow through the network—at higher throughput, lower latency, and lower power consumption than if servers (containing CPUs or GPUs) were used. That equipment offers appealing features for scientific experiments that involve huge quantities of data. This poster describes a prototype LArTPC raw-waveform hit finder based on DUNE’s Trigger Primitives generator. We built this as part of ongoing research to better understand how to put programmable network hardware to use in large scientific experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Computationally Robust Line Outage Detection and Identification in Three-Phase Networks

Detection and identification of individual phase outages remains a challenging problem due to insufficient metering in three-phase unbalanced power networks. This problem was tackled for the transmission systems in our previous work as documented in [1]. In this paper, this work is extended to detect phase outages in three-phase unbalanced systems using only the sparse estimation method. In addition, further improvements are introduced to increase the estimation accuracy for the virtual power injections at the terminal buses of disconnected lines, once the disconnected line is identified by sparse estimation methods. Simulation results are provided to experimentally validate the increased accuracy in detecting phase outages while decreasing the computational time by using the proposed approach.

Sparse Estimation, Line Outage, Phase Outage, LASS↗
DOE OSTI2019

Application of Deep Learning on Integrating Prediction, Provenance, and Optimization

In this research, we investigated two approaches to detect job anoma- lies and/or contention for large scale computing efforts: 1. Preemptive job scheduling using binomial classification long short-term memory networks 2. Forecasting intra-node computing loads from the active jobs and addi- tional job(s) For approach 1, we achieved a 14% improvement in computational resources utilization and an overall classification accuracy of 85% on real tasks executed in a High Energy Physics computing workflow. For this paper, we present the preliminary results used in second approach.

Anomaly Detection, Belle II Computing, data proven↗
DOE OSTI2016

Modeling a Million-Node Slim Fly Network Using Parallel Discrete-Event Simulation

As supercomputers close in on exascale performance, the increased number of processors and processing power translates to an increased demand on the underlying network interconnect. The Slim Fly network topology, a new lowdiameter and low-latency interconnection network, is gaining interest as one possible solution for next-generation supercomputing interconnect systems. In this paper, we present a high-fidelity Slim Fly it-level model leveraging the Rensselaer Optimistic Simulation System (ROSS) and Co-Design of Exascale Storage (CODES) frameworks. We validate our Slim Fly model with the Kathareios et al. Slim Fly model results provided at moderately sized network scales. We further scale the model size up to n unprecedented 1 million compute nodes; and through visualization of network simulation metrics such as link bandwidth, packet latency, and port occupancy, we get an insight into the network behavior at the million-node scale. We also show linear strong scaling of the Slim Fly model on an Intel cluster achieving a peak event rate of 36 million events per second using 128 MPI tasks to process 7 billion events. Detailed analysis of the underlying discrete-event simulation performance shows that a million-node Slim Fly model simulation can execute in 198 seconds on the Intel cluster.

interconnection networks↗
DOE OSTI2024

SPARTAN (Scalable Probabilistic Application Reconfigurable Tensor Autonomous Network)

The technical founder of Ludwig Computing Inc has been competitively selected for support by Cyclotron Road, a U.S. Department of Energy (DOE) Advanced Manufacturing Office (AMO) Lab-Embedded Entrepreneurship Program (LEEP) through an approved merit review process. Ludwig Computing Inc, supported by the U.S. Department of Energy's Advanced Manufacturing Office through the Cyclotron Road program, has investigated the advantages of probabilistic computing for real-world compute-intensive applications. This research adds to the understanding of alternative computing paradigms by exploring a unique hardware-software co-design that integrates quantum computing methods with nature-inspired problem-solving techniques. The project's focus on areas such as combinatorial optimization, graph analytics, and machine learning demonstrates the potential for significant advancements in computational efficiency and performance. By harnessing natural randomness to streamline large circuits into fewer devices, Ludwig's approach enables massive parallelism, potentially offering higher throughput, speed, and energy efficiency compared to conventional hardware solutions. This work benefits the public by paving the way for more efficient computing solutions that could address complex real-world problems while potentially reducing energy consumption in data-intensive industries.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Kolmogorov-Arnold wavefunctions

Here, this work investigates Kolmogorov-Arnold network-based (KAN) wave-function Ansätz as viable representations for quantum Monte Carlo simulations. Through systematic analysis of one-dimensional model systems, we evaluate their computational efficiency and representational power against established methods. Our numerical experiments suggest some efficient training methods and we explore how the computational cost scales with desired precision, particle number, and system parameters. Roughly speaking, KANs seem to be 10 times cheaper computationally than other neural-network-based Ansätz . We also introduce a novel approach for handling strong short-range potentials—a persistent challenge for many numerical techniques—which generalizes efficiently to higher-dimensional, physically relevant systems with short-ranged strong potentials common in atomic and nuclear physics.

1-dimensional systems↗
DOE OSTI2024

Polyhedral Relaxations for Optimal Pump Scheduling of Potable Water Distribution Networks

The classic pump scheduling or optimal water flow (OWF) problem for water distribution networks (WDNs) minimizes the cost of power consumption for a given WDN over a fixed time horizon. In its exact form, the OWF is a computationally challenging mixed-integer nonlinear program (MINLP). It is complicated by nonlinear equality constraints that model network physics, discrete variables that model operational controls, and intertemporal constraints that model changes to storage devices. To address the computational challenges of the OWF, this paper develops tight polyhedral relaxations of the original MINLP, derives novel valid inequalities (or cuts) using duality theory, and implements novel optimization-based bound tightening and cut generation procedures. The efficacy of each new method is rigorously evaluated by measuring empirical improvements in OWF primal and dual bounds over 45 literature instances. The evaluation suggests that our relaxation improvements, model strengthening techniques, and a thoughtfully selected polyhedral relaxation partitioning scheme can substantially improve OWF primal and dual bounds, especially when compared with similar relaxation-based techniques that do not leverage these new methods.

bound tightening↗
DOE OSTI2016

Enabling parallel simulation of large-scale HPC network systems

Here, with the increasing complexity of today’s high-performance computing (HPC) architectures, simulation has become an indispensable tool for exploring the design space of HPC systems—in particular, networks. In order to make effective design decisions, simulations of these systems must possess the following properties: (1) have high accuracy and fidelity, (2) produce results in a timely manner, and (3) be able to analyze a broad range of network workloads. Most state-of-the-art HPC network simulation frameworks, however, are constrained in one or more of these areas. In this work, we present a simulation framework for modeling two important classes of networks used in today’s IBM and Cray supercomputers: torus and dragonfly networks. We use the Co-Design of Multi-layer Exascale Storage Architecture (CODES) simulation framework to simulate these network topologies at a flit-level detail using the Rensselaer Optimistic Simulation System (ROSS) for parallel discrete-event simulation. Our simulation framework meets all the requirements of a practical network simulation and can assist network designers in design space exploration. First, it uses validated and detailed flit-level network models to provide an accurate and high-fidelity network simulation. Second, instead of relying on serial time-stepped or traditional conservative discrete-event simulations that limit simulation scalability and efficiency, we use the optimistic event-scheduling capability of ROSS to achieve efficient and scalable HPC network simulations on today’s high-performance cluster systems. Third, our models give network designers a choice in simulating a broad range of network workloads, including HPC application workloads using detailed network traces, an ability that is rarely offered in parallel with high-fidelity network simulations

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A persistent adjoint method with dynamic time-scaling and an application to mass action kinetics

In this article, we consider an optimization problem where the objective function is evaluated at the fixed-point of a contraction mapping parameterized by a control variable, and optimization takes place over this control variable. Since the derivative of the fixed-point with respect to the parameter can usually not be evaluated exactly, an adjoint dynamical system can be used to estimate gradients. Using this estimation procedure, the optimization algorithm alternates between derivative estimation and an approximate gradient descent step. We analyze a variant of this approach involving dynamic time-scaling, where after each parameter update the adjoint system is iterated until a convergence threshold is passed. Here, we prove that, under certain conditions, the algorithm can find approximate stationary points of the objective function. We demonstrate the approach in the settings of an inverse problem in chemical kinetics, and learning in attractor networks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Distributed Coordinated Control of Large-Scale Nonlinear Networks

We provide a distributed coordinated approach to the stability analysis and control design of largescale nonlinear dynamical systems by using a vector Lyapunov functions approach. In this formulation the large-scale system is decomposed into a network of interacting subsystems and the stability of the system is analyzed through a comparison system. However finding such comparison system is not trivial. In this work, we propose a sum-of-squares based completely decentralized approach for computing the comparison systems for networks of nonlinear systems. Moreover, based on the comparison systems, we introduce a distributed optimal control strategy in which the individual subsystems (agents) coordinate with their immediate neighbors to design local control policies that can exponentially stabilize the full system under initial disturbances.We illustrate the control algorithm on a network of interacting Van der Pol systems.

42 ENGINEERING↗