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2024 Winter Simulation Conference, WSC 2024

作者： He, Hao Liu, Xueying Kuhlman, Chris J. Deng, Xinwei Department of Statistics Virginia Tech BlacksburgVA United States Advanced Research Computing Virginia Tech BlacksburgVA United States

ISBN: (纸本)9798331534202

Agent-based models (ABMs) are used to simulate human-subject experiments. A comprehensive understanding of these human systems often requires executing large numbers of simulations, but these requirements are constrained by computational and other resources. In this work, we build a framework of digital twins for modeling human-subject experiments. The framework has three modules: ABMs of player behaviors built from game data;extensions of these models to represent virtual assistants (agents that are exogenously manipulated to create controlled environments for human agents);and an uncertainty quantification module composed of functional ANOVA and a Gaussian process-based emulator. The emulator is built from the extended ABM;we focus on emulator validation. By incorporating experimental data and agent-based simulation data, our proposed framework enhances the virtual representation of the dynamics in human-subject word formation experiments, which we consider a digital twin. Networked anagram experiments are used as an exemplar to demonstrate the methods. © 2024 IEEE.

关键词： Digital elevation model

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Spatial Audio Designer 22

Spatial Audio Designer

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27th ACM Conference on 3D Web technology, Web3D 2022

作者： Polys, Nicholas Bendelac, Noam Advanced Research Computing Virginia Tech United States Computer Science Virginia Tech United States

ISBN: (纸本)9781450399142

The Web Audio API is an underutilized technology that provides a potential for rich interactive control over sound generation and rendering. Our team made use of the API in combination with Web3D technologies to create a spatial audio design tool for digital audiovisual creators. Our primary design challenge was creating an interface for visualizing and manipulating sound design in 3D space. We wanted our interface to be learnable and usable for our target user groups: digital music creators, digital audiovisual 3D artists, and physical audiovisual installation artists who wish to develop ideas in a virtual space. From user interviews, we learned that users needed a detailed visual 3D space as a starting point to populate with sound, as well as fine control over positioning of sound sources. The prototype web app can be used by digital and physical artists to create novel virtual audiovisual experiences, or to model a physical audiovisual installation to share and test with others. More work needs to be done to add direct spatial controls for sound fields and to make the app more natural to use. We asked artists of varying technical skill to use the app and re-create a reference scene, and measured how accurate their re-creation is. © 2022 Owner/Author.

关键词： Audio acoustics

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Designing for Social Interactions in a Virtual Art Gallery 22

Designing for Social Interactions in a Virtual Art Gallery

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27th ACM Conference on 3D Web technology, Web3D 2022

作者： Polys, Nicholas Roshan, Samridhi Newton, Emily Narula, Muskaan Thai, Bao-Tran Advanced Research Computing Virginia Tech United States Computer Science Virginia Tech United States Virginia Tech United States

ISBN: (纸本)9781450399142

The dawn of a new digital world has emerged with new ways to communicate and collaborate with other people across the globe. Metaverses and Mirror Worlds have broadened our perspectives on the ways we can utilize 3D virtual environments. A Mirror World is a 3D virtual space that depicts a real-life place or environment that people may want to see physically or would like to manipulate to create something new. A perfect example of this would be an art gallery which provides people an outlet to express themselves through various art forms and be able to socialize and have that human interaction that is needed during times when physical presence may be difficult. This project strives to improve user social interactions and make spatial control easier and more fluid in a virtual art gallery, while also incorporating the existing metaphor of permission and user privileges used in synchronous collaborative environments. We worked to create ways for people to be invited into group chats based on proximity, allowing users to give their consent as to who they want to talk to and who they will allow to share control within the space. We also implemented a way to view the space as a 3D map that highlights pieces of artwork around the space for people to teleport to and view at ease. To demonstrate this shared viewing and navigation experience we also focused on incorporating audio and spatial interaction features within the art gallery prototype of X3D and glTF models, images and audio, and HTML user interface. © 2022 Owner/Author.

关键词： Mirrors

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A Framework of Digital Twins for Modeling Human-Subject Word Formation Experiments 24

A Framework of Digital Twins for Modeling Human-Subject Word...

引用

Proceedings of the Winter Simulation Conference

作者： Hao He Xueying Liu Chris J. Kuhlman Xinwei Deng Department of Statistics Virginia Tech Blacksburg VA USA Advanced Research Computing Virginia Tech Blacksburg VA USA

ISBN: (纸本)9798331534202

Agent-based models (ABMs) are used to simulate human-subject experiments. A comprehensive understanding of these human systems often requires executing large numbers of simulations, but these requirements are constrained by computational and other resources. In this work, we build a framework of digital twins for modeling human-subject experiments. The framework has three modules: ABMs of player behaviors built from game data; extensions of these models to represent virtual assistants (agents that are exogenously manipulated to create controlled environments for human agents); and an uncertainty quantification module composed of functional ANOVA and a Gaussian process-based emulator. The emulator is built from the extended ABM; we focus on emulator validation. By incorporating experimental data and agent-based simulation data, our proposed framework enhances the virtual representation of the dynamics in human-subject word formation experiments, which we consider a digital twin. Networked anagram experiments are used as an exemplar to demonstrate the methods.

关键词：

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A Framework of Digital Twins for Modeling Human-Subject Word Formation Experiments

A Framework of Digital Twins for Modeling Human-Subject Word...

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Simulation Winter Conference

作者： Hao He Xueying Liu Chris J. Kuhlman Xinwei Deng Department of Statistics Virginia Tech Blacksburg VA USA Advanced Research Computing Virginia Tech Blacksburg VA USA

ISBN: (数字)9798331534202

ISBN: (纸本)9798331534219

Agent-based models (ABMs) are used to simulate human-subject experiments. A comprehensive understanding of these human systems often requires executing large numbers of simulations, but these requirements are constrained by computational and other resources. In this work, we build a framework of digital twins for modeling human-subject experiments. The framework has three modules: ABMs of player behaviors built from game data; extensions of these models to represent virtual assistants (agents that are exogenously manipulated to create controlled environments for human agents); and an uncertainty quantification module composed of functional ANOVA and a Gaussian process-based emulator. The emulator is built from the extended ABM; we focus on emulator validation. By incorporating experimental data and agent-based simulation data, our proposed framework enhances the virtual representation of the dynamics in human-subject word formation experiments, which we consider a digital twin. Networked anagram experiments are used as an exemplar to demonstrate the methods.

关键词： Uncertainty Computational modeling Virtual assistants Process control Games Data models Digital twins Behavioral sciences Analysis of variance

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Generalizable Framework of Unpaired Domain Transfer and Deep Learning for the Processing of Real-Time Synchrotron-Based X-Ray Microcomputed Tomography Images of Complex Structures

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Physical Review Applied 2022年第3期17卷 034048-034048页

作者： Kunning Tang Ying Da Wang James McClure Cheng Chen Peyman Mostaghimi Ryan T. Armstrong School of Minerals and Energy Resources Engineering The University of New South Wales Sydney NSW 2052 Australia Advanced Research Computing Virginia Tech Blacksburg Virginia USA Department of Mining and Minerals Engineering Virginia Tech Blacksburg Virginia USA

Mitigating greenhouse gas emissions by underground carbon dioxide storage or by coupling intermittent renewable energy with underground hydrogen storage are solutions essential to the future of energy. Of particular importance to the success of underground storage is the fundamental understanding of geochemical reactions with mineralogical phases and flow behavior at the length scale at which interfaces are well resolved. Fast synchrotron-based three-dimensional x-ray microcomputed tomography (µCT) of rocks is a widely used technique that provides real-time visualization of fluid flow and transport mechanisms. However, fast imaging results in significant noise and artifacts that complicate the extraction of quantitative data beyond the basic identification of solid and void regions. To address this issue, an image-processing workflow is introduced that begins with unpaired domain transfer by cycle-consistent adversarial network, which is used to transfer synchrotron-based µCT images containing fast-imaging-associated noise to long-scan high-quality µCT images that have paired ground truth labels for all phases. The second part of the workflow is multimineral segmentation of images using convolutional neural networks (CNNs). Four CNNs are trained using the transferred dynamic-style µCT images. A quantitative assessment of physically meaningful parameters and material properties is carried out. In terms of physical accuracy, the results show a high variance for each network output, which indicates that the segmentation performance cannot be fully revealed by pixel-wise accuracy alone. Overall, the integration of unpaired domain transfer with CNN-based multimineral segmentation provides a generalizable digital material framework to study the physics of porous materials for energy-related applications, such as underground CO2 and H2 storage.

关键词： Displacement of immiscible fluids Imbibition & injection Multiphase flows Convolutional neural networks Deep learning

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Economical Quasi-Newton Unitary Optimization of Electronic Orbitals

arXiv

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arXiv 2023年

作者： Slattery, Samuel A. Surjuse, Kshitijkumar A. Peterson, Charles C. Penchoff, Deborah A. Valeev, Edward F. Department of Chemistry Virginia Tech BlacksburgVA24061 United States Office of Advanced Research Computing University of California Los AngelesCA90095 United States UT Innovative Computing Laboratory University of Tennessee KnoxvilleTN37996 United States

We present an efficient quasi-Newton orbital solver optimized to reduce the number of gradient evaluations and other computational steps of comparable cost. The solver optimizes orthogonal orbitals by sequences of unitary rotations generated by the (preconditioned) limited-memory Broyden-Fletcher-Goldfarb-Shanno (L-BFGS) algorithm equipped with trust-region step restriction. The low-rank structure of the L-BFGS inverse Hessian is exploited when solving the trust-region problem. The efficiency of the proposed "Quasi-Newton Unitary Optimization with Trust-Region" (QUOTR) solver is compared to that of the standard Roothaan-Hall approach accelerated by the Direct Inversion of Iterative Subspace (DIIS), and other exact and approximate Newton solvers for mean-field (Hartree-Fock and Kohn-Sham) problems. Copyright © 2023, The Authors. All rights reserved.

关键词： Iterative methods

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Open OnDemand: State of the platform, project, and the future

Open OnDemand: State of the platform, project, and the futur...

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作者： Chalker, Alan Franz, Eric Rodgers, Morgan Dockendorf, Trey Johnson, Doug Sajdak, Doris White, Joseph P. Plessinger, Benjamin D. Zia, Mohammad Gallo, Steven M. Settlage, Robert E. Hudak, David E. Ohio Supercomputer Center ColumbusOH United States Center for Computational Research University at Buffalo BuffaloNY United States Roswell Park Comprehensive Cancer Center BuffaloNY United States Advanced Research Computing Virginia Tech BlacksburgVA United States

High performance computing (HPC) has led to remarkable advances in science and engineering and has become an indispensable tool for research. Unfortunately, HPC use and adoption by many researchers is often hindered by the complex way these resources are accessed. Indeed, while the web has become the dominant access mechanism for remote computing services in virtually every computing area, HPC is a notable exception. Open OnDemand is an open source project negating this trend by providing web-based access to HPC resources (https://***). This article describes the challenges to adoption and other lessons learned over the 3-year project that may be relevant to other science gateway projects. We end with a description of future plans the project team has during the Open OnDemand 2.0 project including specific developments in machine learning and GPU monitoring. © 2020 John Wiley & Sons, Ltd.

关键词： HTTP

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On the accept-reject mechanism for Metropolis-Hastings algorithms

arXiv

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arXiv 2020年

作者： Glatt-Holtz, Nathan E. Krometis, Justin A. Mondaini, Cecilia F. Department of Mathematics Tulane University Advanced Research Computing Virginia Tech

This work develops a powerful and versatile framework for determining acceptance ratios in Metropolis-Hastings type Markov kernels widely used in statistical sampling problems. Our approach allows us to derive new classes of kernels which unify random walk or diffusion-type sampling methods with more complicated 'extended phase space' algorithms based around ideas from Hamiltonian dynamics. Our starting point is an abstract result developed in the generality of measurable state spaces that addresses proposal kernels that possess a certain involution structure. Note that, while this underlying proposal structure suggests a scope which includes Hamiltonian-type kernels, we demonstrate that our abstract result is, in an appropriate sense, equivalent to an earlier general state space setting developed in [Tie98] where the connection to Hamiltonian methods was more obscure. On the basis of our abstract results we develop several new classes of extended phase space, HMC-like algorithms. Firstly we tackle the classical finite-dimensional setting of a continuously distributed target measure. We then consider an infinite-dimensional framework for targets which are absolutely continuous with respect to a Gaussian measure with a trace-class covariance. Each of these algorithm classes can be viewed as 'surrogate-trajectory' methods, providing a versatile methodology to bypass expensive gradient computations through skillful reduced order modeling and/or data driven approaches as we begin to explore in a forthcoming companion work, [GHKM]. On the other hand, along with the connection of our main abstract result to the framework in [Tie98], these algorithm classes provide a unifying picture connecting together a number of popular existing algorithms which arise as special cases of our general frameworks under suitable parameter choices. In particular we show that, in the finite-dimensional setting, we can produce an algorithm class which includes the Metropolis adjusted Langevin

关键词： Sampling

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Geometrical-Based Generative Adversarial Network to Enhance Digital Rock Image Quality

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Physical Review Applied 2021年第6期15卷 064033-064033页

作者： Yufu Niu Ying Da Wang Peyman Mostaghimi James E. McClure Junqi Yin Ryan T. Armstrong School of Minerals and Energy Resources Engineering The University of New South Wales Sydney NSW 2052 Australia Advanced Research Computing Virginia Tech Blacksburg Virginia 24060 USA National Center for Computational Sciences Oak Ridge National Laboratory Oak Ridge Tennessee 37831 USA

X-ray microcomputed tomography (micro-CT) is a common tool for the study of porous media structures and properties. High-quality micro-CT data are required to accurately capture pore structures. Acquiring high-quality micro-CT data, however, is not always possible, owing to application limitations and experimental constraints. Therefore, we propose a geometrical-based generative adversarial network (GAN) to rapidly restore noisy micro-CT images to their clean counterparts. The training data and related ground-truth (GT) data are scanned for 7 min and 9.5 h, respectively. To evaluate the performance of the geometrical-based GAN, a 6003 voxel image that has never been used for training is reconstructed and compared with the corresponding GT image. Histogram matching and linear normalization are implemented to adjust the histogram of the reconstructed image to that of the GT image. A watershed-based segmentation method is then applied to delineate pore and solid phases. Lastly, we measure the Minkowski functionals and petrophysical properties, including absolute permeability, pore size distribution, drainage capillary pressure-saturation curve, and imbibition relative permeability, to estimate the physical accuracy of the denoised image. The results show that the proposed geometrical-based GAN can accurately restore noisy micro-CT data. By reducing the scanning time from 9.5 h to 7 min, the expenditure of collecting micro-CT can be decreased significantly. This is particularly important for applications where time-lapse images of a dynamic process are required, high-throughput imaging is necessary for real-time data analysis, or where the quantification of large sample volumes is required.

关键词： Flows in porous media Noise Porous media Rocks Tomography Artificial neural networks X-ray imaging

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