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At least 1,279 records · Page 71

Gaze as a biometric

Two people may analyze a visual scene in two completely different ways. Our study sought to determine whether human gaze may be used to establish the identity of an individual. To accomplish this objective we investigated the gaze pattern of twelve individuals viewing different still images with different spatial relationships. Specifically, we created 5 visual dot-pattern tests to be shown on a standard computer monitor. These tests challenged the viewer s capacity to distinguish proximity, alignment, and perceptual organization. Each test included 50 images of varying difficulty (total of 250 images). Eye-tracking data were collected from each individual while taking the tests. The eye-tracking data were converted into gaze velocities and analyzed with Hidden Markov Models to develop personalized gaze profiles. Using leave-one-out cross-validation, we observed that these personalized profiles could differentiate among the 12 users with classification accuracy ranging between 53% and 76%, depending on the test. This was statistically significantly better than random guessing (i.e., 8.3% or 1 out of 12). Classification accuracy was higher for the tests where the users average gaze velocity per case was lower. The study findings support the feasibility of using gaze as a biometric or personalized biomarker. These findings could have implications in Radiology training and the development of personalized e-learning environments.

eye tracking↗

Tools for Simulation and Benchmark Generation at Exascale

The path to exascale high-performance computing (HPC) poses several challenges related to power, performance, resilience, productivity, programmability, data movement, and data management. Investigating the performance of parallel applications at scale on future architectures and the performance impact of different architecture choices is an important component of HPC hardware/software co-design. Simulations using models of future HPC systems and communication traces from applications running on existing HPC systems can offer an insight into the performance of future architectures. This work targets technology developed for scalable application tracing of communication events and memory profiles, but can be extended to other areas, such as I/O, control flow, and data flow. It further focuses on extreme-scale simulation of millions of Message Passing Interface (MPI) ranks using a lightweight parallel discrete event simulation (PDES) toolkit for performance evaluation. Instead of simply replaying a trace within a simulation, the approach is to generate a benchmark from it and to run this benchmark within a simulation using models to reflect the performance characteristics of future-generation HPC systems. This provides a number of benefits, such as eliminating the data intensive trace replay and enabling simulations at different scales. The presented work utilizes the ScalaTrace tool to generate scalable trace files, the ScalaBenchGen tool to generate the benchmark, and the xSim tool to run the benchmark within a simulation.

Lagadapati, Mahesh↗

Dynamically-Spaced Geo-Grid Segmentation for Weighted Point Sampling on a Polygon Map Layer

Geo-grid algorithms divide a large polygon area into several smaller polygons, which are important for studying or executing a set of operations on underlying topological features of a map. The current geo-grid algorithms divide a large polygon in to a set of smaller but equal size polygons only (e.g. is ArcMaps Fishnet). The time to create a geo-grid is typically proportional to number of smaller polygons created. This raises two problems - (i) They cannot skip unwanted areas (such as water bodies, given about 71% percent of the Earth's surface is water-covered); (ii) They are incognizant to any underlying feature set that requires more deliberation. In this work, we propose a novel dynamically spaced geo-grid segmentation algorithm that overcomes these challenges and provides a computationally optimal output for borderline cases of an uneven polygon. Our method uses an underlying topological feature of population distributions, from the LandScan Global 2016 dataset, for creating grids as a function of these weighted features. We benchmark our results against available algorithms and found our approach improves geo-grid creation. Later on, we demonstrate the proposed approach is more effective in harvesting Points of Interest data from a crowd-sourced platform.

Sims, Kelly↗

Emergency Voltage Regulation in Power Systems via Ripple-Type Control: Preprint

With increasing penetration of volatile renewable generation and cyber-physical disruptions, ensuring safe operation of bulk power systems has become unprecedentedly challenging. Since communication and computational costs restrict centralized system dispatch to be called upon every few minutes; and purely local schemes are shown to be insufficient, distributed controls have been advocated for handling unanticipated system conditions in real time. However, the applicability of distributed control schemes is fundamentally limited by their need for widespread communication and model cognizance. In this con-text, we put forth a hybrid low-communication saturation-driven protocol for the coordination of control agents that are distributed over a physical system and are allowed to communicate with peers over a ‘hotline’ communication network. Under this protocol, when agents observe a constraint violation based on local measurements, they respond locally until their control resources saturate, in which case they send a beacon for assistance to peer agents. The scheme ensures that minor violations are efficiently mitigated via fast local controls, while severe violations may be handled by a collaboration of a relatively small set of agents. We evaluate the performance of this scheme via extensive numerical tests on the IEEE 14-bus test feeder, where agents act upon noisy measurements under diverse scenarios of random load variations and severe low/high voltage events.

distributed control↗

Accelerating Transformer-based Deep Learning Models on FPGAs using Column Balanced Block Pruning

Although Transformer-based language representations achieve state-of-the-art accuracy on various natural language processing (NLP) tasks, the large model size has been challenging the resource constrained computing platforms. Weight pruning, as a popular and effective technique in reducing the number of weight parameters and accelerating the Transformer, has been investigated on GPUs. However, the Transformer acceleration using weight pruning on field-programmable gate array (FPGAs) remains unexplored. This paper investigates the column balanced block-wise pruning on Transformer and designs an FPGA acceleration engine to customize the balanced blockwise matrix multiplication. We implement the Transformer model with proper hardware scheduling, and the experiments show that the Transformer inference on FPGA achieves 10.35 ms latency with the batch size of 32, which is 10.96 × speed up comparing to CPU platform and 2.08 × speed up comparing to GPU platform.

Peng, Hongwu↗

Processing and Managing the Kepler Mission's Treasure Trove of Stellar and Exoplanet Data

The Kepler telescope launched into orbit in March 2009, initiating NASAs first mission to discover Earth-size planets orbiting Sun-like stars. Kepler simultaneously collected data for 160,000 target stars at a time over its four-year mission, identifying over 4700 planet candidates, 2300 confirmed or validated planets, and over 2100 eclipsing binaries. While Kepler was designed to discover exoplanets, the long term, ultra- high photometric precision measurements it achieved made it a premier observational facility for stellar astrophysics, especially in the field of asteroseismology, and for variable stars, such as RR Lyraes. The Kepler Science Operations Center (SOC) was developed at NASA Ames Research Center to process the data acquired by Kepler from pixel-level calibrations all the way to identifying transiting planet signatures and subjecting them to a suite of diagnostic tests to establish or break confidence in their planetary nature. Detecting small, rocky planets transiting Sun-like stars presents a variety of daunting challenges, from achieving an unprecedented photometric precision of 20 parts per million (ppm) on 6.5-hour timescales, supporting the science operations, management, processing, and repeated reprocessing of the accumulating data stream. This paper describes how the design of the SOC meets these varied challenges, discusses the architecture of the SOC and how the SOC pipeline is operated and is run on the NAS Pleiades supercomputer, and summarizes the most important pipeline features addressing the multiple computational, image and signal processing challenges posed by Kepler.

high performance computing↗

Emulation of complex open quantum systems using superconducting qubits

With quantum computers being out of reach for now, quantum simulators are alternative devices for efficient and accurate simulation of problems that are challenging to tackle using conventional computers. Quantum simulators are classified into analog and digital, with the possibility of constructing “hybrid” simulators by combining both techniques. Here we focus on analog quantum simulators of open quantum systems and address the limit that they can beat classical computers. In particular, as an example, we discuss simulation of the chlorosome light-harvesting antenna from green sulfur bacteria with over 250 phonon modes coupled to each electronic state. Furthermore, we propose physical setups that can be used to reproduce the quantum dynamics of a standard and multiple-mode Holstein model. The proposed scheme is based on currently available technology of superconducting circuits consist of flux qubits and quantum oscillators.

97 MATHEMATICS AND COMPUTING↗

Knowledge Preservation for Design of Rocket Systems

An engineer at NASA Lewis RC presented a challenge to us at Southern University. Our response to that challenge, stated circa 1993, has evolved into the Knowledge Preservation Project which is here reported. The stated problem was to capture some of the knowledge of retiring NASA engineers and make it useful to younger engineers via computers. We evolved that initial challenge to this - design a system of tools such that, with this system, people might efficiently capture and make available via commonplace computers, deep knowledge of retiring NASA engineers. In the process of proving some of the concepts of this system, we would (and did) capture knowledge from some specific engineers and, so, meet the original challenge along the way to meeting the new. Some of the specific knowledge acquired, particularly that on the RL- 10 engine, was directly relevant to design of rocket engines. We considered and rejected some of the techniques popular in the days we began - specifically "expert systems" and "oral histories". We judged that these old methods had too high a cost per sentence preserved. That cost could be measured in hours of labor of a "knowledge professional". We did spend, particularly in the grant preceding this one, some time creating a couple of "concept maps", one of the latest ideas of the day, but judged this also to be costly in time of a specially trained knowledge-professional. We reasoned that the cost in specialized labor could be lowered if less time were spent being selective about sentences from the engineers and in crafting replacements for those sentences. The trade-off would seem to be that our set of sentences would be less dense in information, but we found a computer-based way around this seeming defect. Our plan, details of which we have been carrying out, was to find methods of extracting information from experts which would be capable of gaining cooperation, and interest, of senior engineers and using their time in a way they would find worthy (and, so, they would give more of their time and recruit time of other engineers as well). We studied these four ways of creating text: 1) the old way, via interviews and discussions - one of our team working with one expert, 2) a group-discussion led by one of the experts themselves and on a topic which inspires interaction of the experts, 3) a spoken dissertation by one expert practiced in giving talks, 4) expropriating, and modifying for our system, some existing reports (such as "oral histories" from the Smithsonian Institution).

Moreman, Douglas↗

Optimal high-throughput virtual screening pipeline for efficient selection of redox-active organic materials

As global interest in renewable energy continues to increase, there has been a pressing need for developing novel energy storage devices based on organic electrode materials that can overcome the shortcomings of the current lithium-ion batteries. One critical challenge for this quest is to find materials whose redox potential (RP) meets specific design targets. In this study, we propose a computational framework for addressing this challenge through the effective design and optimal operation of a high-throughput virtual screening (HTVS) pipeline that enables rapid screening of organic materials that satisfy the desired criteria. Starting from a high-fidelity model for estimating the RP of a given material, we show how a set of surrogate models with different accuracy and complexity may be designed to construct a highly accurate and efficient HTVS pipeline. We demonstrate that the proposed HTVS pipeline construction and operation strategies substantially enhance the overall screening throughput.

36 MATERIALS SCIENCE↗

A pervasive parallel framework for visualization: final report for FWP 10-014707

We are on the threshold of a transformative change in the basic architecture of highperformance computing. The use of accelerator processors, characterized by large core counts, shared but asymmetrical memory, and heavy thread loading, is quickly becoming the norm in high performance computing. These accelerators represent significant challenges in updating our existing base of software. An intrinsic problem with this transition is a fundamental programming shift from message passing processes to much more fine thread scheduling with memory sharing. Another problem is the lack of stability in accelerator implementation; processor and compiler technology is currently changing rapidly. This report documents the results of our three-year ASCR project to address these challenges. Our project includes the development of the Dax toolkit, which contains the beginnings of new algorithms for a new generation of computers and the underlying infrastructure to rapidly prototype and build further algorithms as necessary.

97 MATHEMATICS AND COMPUTING↗

Fast Change Point Detection for Electricity Market Analysis

Electricity is a vital part of our daily life; therefore it is important to avoid irregularities such as the California Electricity Crisis of 2000 and 2001. In this work, we seek to predict anomalies using advanced machine learning algorithms. These algorithms are effective, but computationally expensive, especially if we plan to apply them on hourly electricity market data covering a number of years. To address this challenge, we significantly accelerate the computation of the Gaussian Process (GP) for time series data. In the context of a Change Point Detection (CPD) algorithm, we reduce its computational complexity from O($n^{5}$) to O($n^{2}$). Our efficient algorithm makes it possible to compute the Change Points using the hourly price data from the California Electricity Crisis. By comparing the detected Change Points with known events, we show that the Change Point Detection algorithm is indeed effective in detecting signals preceding major events.

97 MATHEMATICS AND COMPUTING↗

Computationally Selected Multivalent HIV-1 Subtype C Vaccine Protects Against Heterologous SHIV Challenge

Background: The RV144 trial in Thailand is the only HIV-1 vaccine efficacy trial to date to demonstrate any efficacy. Genetic signatures suggested that antibodies targeting the variable loop 2 (V2) of the HIV-1 envelope played an important protective role. The ALVAC prime and protein boost follow-up trial in southern Africa (HVTN702) failed to show any efficacy. One hypothesis for this is the greater diversity of subtype C viruses in southern Africa relative to CRF01_AE in Thailand. Methods: Here, we determined whether an ALVAC prime with computationally selected gp120 boost immunogens maximizing coverage of diversity of subtype C viruses in the variable V1 and V2 regions (V1V2) improved the protection of non-human primates (NHPs) from a heterologous subtype C SHIV challenge compared to more traditional regimens. Results: An ALVAC prime with Trivalent subtype C gp120 boosts resulted in statistically significant protection from repeated intrarectal SHIV challenges compared to the control. Evaluation of the immunogenicity of each vaccine regimen at the time of challenge demonstrated that different gp120 combination boosts elicited similar high magnitudes of gp120 and breadth of V1V2-binding antibodies, as well as strong Fc-mediated immune responses. Low-to-no neutralization of the challenge virus was detected. A Cox proportional hazard analysis of five pre-selected immune parameters at the time of challenge identified ADCC against the challenge envelope as a correlate of protection. Systems serology analysis revealed that immune responses elicited by the different vaccine regimens were distinct and identified further correlates of resistance to infection. Conclusions: Computationally designed vaccines with maximized subtype C V1V2 coverage mediated protection of NHPs from a heterologous Tier-2 subtype C SHIV challenge.

Immunology↗

High-Order Methods in NASA’s Next Generation of Computational Fluid Dynamics Tools

The missions of the National Aeronautics and Space Administration (NASA) routinely produce unique requirements and challenges for development and application of Computational Fluid Dynamics (CFD) methods. NASA presently embodies four distinct Mission Directorates: Aeronautics Research, Exploration Systems, Science, and Space Operations. These missions generate requirements for systems that operate in a wide variety of environments. They range from the high-speed flight of aerodynamically optimized vehicles operating in the earth’s atmosphere to spacecraft designed for missions that don’t favor aerodynamic optimization, some operating in the atmosphere of planets and planetary moons such as Mars and Venus or Saturn’s moon Titan. Systems supporting these vehicles, such as rocket and jet propulsion, reaction control systems, fluid and thermal transfer systems, etc. can also generate their own unique set of flow phenomena that challenge today’s CFD methodology. Through the NASA Engineering and Safety Center (NESC), NASA annually conducts state-of-the-discipline assessments in fifteen distinct engineering disciplines. These assessments are performed by the NASA Technical Fellows that lead Technical Discipline Teams (TDT) of recognized experts in these fifteen areas. In the Aerosciences discipline, three topics have been identified as the top challenges for the discipline: aero-plume interaction prediction, unsteady separated flows, and aerothermodynamic prediction. These challenge areas are defined by the Agency’s high-risk projects and problems on which the NESC is requested to perform independent testing, analysis, and assessments. When viewed as a whole, these tests, analyses, and assessments provide a clear view of the recurring technical challenges facing Agency engineers and researchers and can be used to guide future research and technology development. The present state-of-the-art in the application of CFD at NASA is the use of Reynolds-Averaged Navier- Stokes (RANS) solvers, primarily executed in a steady-state mode of operation. In isolated cases, Unsteady RANS (URANS) solvers have been employed when steady RANS solutions produce poorly converging or oscillating results or in cases, such as aeroelastic analysis, which require unsteady aerodynamic simulation. For most traditional external and internal aerodynamic flows, structured overset grids or unstructured grids are employed to minimize geometric modeling and grid generation times. Grid adaptation, primarily as a series of coarse-grain intermediate processing steps is also seeing use on particularly complex flow problems and configurations. In the case of aerothermodynamic flows, engineers have been forced to continue to employ structured grid techniques as the present unstructured grid methodology has proven inadequate in the prediction of surface heating. In the area of aero-plume interaction modeling, two-gas, frozen chemistry simulation is generally the state-of-the- art, with some production solvers capable of predicting flows with only a single gas component. Prediction of flows falling into the afore-mentioned top Aerosciences technical challenges have severely stressed the present state-of-the-art in CFD prediction and for some problems, such as unsteady separated flows and aero-plume interaction cases, engineers have begun employing Large Eddy Simulation (LES) and Hybrid RANS/LES techniques. In some isolated aero-propulsion interaction cases, chemically reacting flow simulations have been applied. These methods are highly evolutionary and engineers have little experience in their application, so they cannot be heavily relied upon in today’s application environment. Therefore, this leads one to muse over which numerical technologies will be included in the CFD tools that will be employed 30 years in the future. This presentation will describe specific technical problems that have stressed NASA’s traditional CFD methods to their breaking point and will link these issues to the Agency’s top Aerosciences technical challenges. The discussion will then shift to the characteristics of future CFD solvers that will be required to attack these challenges and how these characteristics differ from the present state-of-the- art. High-order methods certainly appear to have a place in the development of future CFD tools and some of the physical characteristics of our most challenging problems suggest that high-order methods are the only way to effectively solve them. But there are some relatively severe implementation issues that face these methods, particularly in the area of general applicability and robust operation as an engineering tool. Desired characteristics of next-generation CFD solvers will be discussed and the author’s view of which emerging numerical technologies might be employed to address these attributes will also be presented

David M Schuster↗

Exploration of Novel Neuromorphic Methodologies for Materials Applications

Many of today's most interesting questions involve understanding and interpreting complex relationships within graph-based structures. For instance, in materials science, predicting material properties often relies on analyzing the intricate network of atomic interactions. Graph neural networks (GNNs) have emerged as a popular approach for these tasks; however, they suffer from limitations such as inefficient hardware utilization and over-smoothing. Recent advancements in neuromorphic computing offer promising solutions to these challenges. In this work, we evaluate two such neuromorphic strategies known as reservoir computing and hyperdimensional computing. We compare the performance of both approaches for bandgap classification and regression using a subset of the Materials Project dataset. Our results indicate recent advances in hyperdimensional computing can be applied effectively to better represent molecular graphs.

Gobin, Derek [George Mason University, Virginia]↗

Analytic continuation of noisy data using Adams Bashforth residual neural network

We propose a data-driven learning framework for the analytic continuation problem in numerical quantum many-body physics. Designing an accurate and efficient framework for the analytic continuation of imaginary time using computational data is a grand challenge that has hindered meaningful links with experimental data. The standard Maximum Entropy (MaxEnt)-based method is limited by the quality of the computational data and the availability of prior information. Also, the MaxEnt is not able to solve the inversion problem under high level of noise in the data. Here we introduce a novel learning model for the analytic continuation problem using a Adams-Bashforth residual neural network (AB-ResNet). Additionally, the advantage of this deep learning network is that it is model independent and, therefore, does not require prior information concerning the quantity of interest given by the spectral function. More importantly, the ResNet-based model achieves higher accuracy than MaxEnt for data with higher level of noise. Finally, numerical examples show that the developed AB-ResNet is able to recover the spectral function with accuracy comparable to MaxEnt where the noise level is relatively small.

97 MATHEMATICS AND COMPUTING↗

Dual Enhancement of Thermostability and Activity of Xylanase through Computer-Aided Rational Design

In the realm of enzyme engineering, the dual enhancement of thermostability and activity remains a challenge. Herein, we employed a computer-aided approach integrating folding free energy calculations and evolutionary analysis to engineer Paecilomyces thermophila xylanase into a hyperthermophilic enzyme for application in the paper and pulp industry. Through the computational rational design, XynM9 with superior thermostability and enhanced activity was designed. Its optimal reaction temperature increases by 10 °C to 85 °C, its T m increases by 10 °C to 93 °C, and its half-life increases 11-fold to 5.8 h. Additionally, its catalytic efficiency improves by 57% to 3926 s –1 mM –1 . Molecular dynamics simulations revealed that XynM9 is stabilized by more hydrogen bonds and salt bridges than wild-type xylanase. The mutant’s narrower catalytic cleft enhances the substrate-binding affinity, thus improving the catalytic efficiency. In harsh conditions at 80 °C and pH 10, using XynM9 significantly reduced both hemicellulose and lignin, which makes it a good candidate for use in the paper and pulp process. Finally, our study presents an accurate and efficient strategy for the dual enhancement of enzyme properties, guiding further improvement of computational tools for protein stabilization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bridging the Homogeneous-Heterogeneous Divide: Modeling Spin for Reactivity in Single Atom Catalysis

Single atom catalysts (SACs) are emergent catalytic materials that have the promise of merging the scalability of heterogeneous catalysts with the high activity and atom economy of homogeneous catalysts. Computational, first-principles modeling can provide essential insight into SAC mechanism and active site configuration, where the sub-nm-scale environment can challenge even the highest-resolution experimental spectroscopic techniques. Nevertheless, the very properties that make SACs attractive in catalysis, such as localized d electrons of the isolated transition metal center, make them challenging to study with conventional computational modeling using density functional theory (DFT). For example, Fe/N-doped graphitic SACs have exhibited spin-state dependent reactivity that remains poorly understood. However, spin-state ordering in DFT is very sensitive to the nature of the functional approximation chosen. In this work, we develop accurate benchmarks from correlated wavefunction theory (WFT) for relevant octahedral complexes. We use those benchmarks to evaluate optimal DFT functional choice for predicting spin state ordering in small octahedral complexes as well as models of pyridinic and pyrrolic nitrogen environments expected in larger SACs. Using these guidelines, we determine Fe/N-doped graphene SAC model properties and reactivity as well as their sensitivities to DFT functional choice. Finally, we conclude with broad recommendations for computational modeling of open-shell transition metal single-atom catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Computer aided processing using laser measurements

The challenge exists of processing the STS and its cargo through KSC facilities in the most timely and cost effective manner possible. To do this a 3-D computer graphics data base was established into which was entered the STS, payloads, and KSC facilities. The facility drawing data are enhanced by laser theodolite measurements into an as-built configuration. Elements of the data base were combined to study orbiter/facility interfaces payload/facility access problems and design/arrangement of various GSE to support processing requirements. With timely analysis/design utilizing the 3-D computer graphics system, costly delays can be avoided. Better methodology can be analyzed to determine procedures for cost avoidance.

Davis, R. M.↗