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  1. Book ; Online: Sample-Efficient and Surrogate-Based Design Optimization of Underwater Vehicle Hulls

    Vardhan, Harsh / Hyde, David / Timalsina, Umesh / Volgyesi, Peter / Sztipanovits, Janos

    2023  

    Abstract: Physics simulations are a computational bottleneck in computer-aided design (CAD) optimization processes. Hence, in order to make accurate (computationally expensive) simulations feasible for use in design optimization, one requires either an ... ...

    Abstract Physics simulations are a computational bottleneck in computer-aided design (CAD) optimization processes. Hence, in order to make accurate (computationally expensive) simulations feasible for use in design optimization, one requires either an optimization framework that is highly sample-efficient or fast data-driven proxies (surrogate models) for long running simulations. In this work, we leverage recent advances in optimization and artificial intelligence (AI) to address both of these potential solutions, in the context of designing an optimal unmanned underwater vehicle (UUV). We first investigate and compare the sample efficiency and convergence behavior of different optimization techniques with a standard computational fluid dynamics (CFD) solver in the optimization loop. We then develop a deep neural network (DNN) based surrogate model to approximate drag forces that would otherwise be computed via direct numerical simulation with the CFD solver. The surrogate model is in turn used in the optimization loop of the hull design. Our study finds that the Bayesian Optimization Lower Condition Bound (BO LCB) algorithm is the most sample-efficient optimization framework and has the best convergence behavior of those considered. Subsequently, we show that our DNN-based surrogate model predicts drag force on test data in tight agreement with CFD simulations, with a mean absolute percentage error (MAPE) of 1.85%. Combining these results, we demonstrate a two-orders-of-magnitude speedup (with comparable accuracy) for the design optimization process when the surrogate model is used. To our knowledge, this is the first study applying Bayesian optimization and DNN-based surrogate modeling to the problem of UUV design optimization, and we share our developments as open-source software.
    Keywords Computer Science - Machine Learning ; Computer Science - Artificial Intelligence ; Physics - Applied Physics ; Physics - Fluid Dynamics ; Statistics - Applications ; Statistics - Machine Learning
    Subject code 006
    Publishing date 2023-04-24
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: MoSDeF-GOMC: Python Software for the Creation of Scientific Workflows for the Monte Carlo Simulation Engine GOMC.

    Crawford, Brad / Timalsina, Umesh / Quach, Co D / Craven, Nicholas C / Gilmer, Justin B / McCabe, Clare / Cummings, Peter T / Potoff, Jeffrey J

    Journal of chemical information and modeling

    2023  Volume 63, Issue 4, Page(s) 1218–1228

    Abstract: MoSDeF-GOMC is a python interface for the Monte Carlo software GOMC to the Molecular Simulation Design Framework (MoSDeF) ecosystem. MoSDeF-GOMC automates the process of generating initial coordinates, assigning force field parameters, and writing ... ...

    Abstract MoSDeF-GOMC is a python interface for the Monte Carlo software GOMC to the Molecular Simulation Design Framework (MoSDeF) ecosystem. MoSDeF-GOMC automates the process of generating initial coordinates, assigning force field parameters, and writing coordinate (PDB), connectivity (PSF), force field parameter, and simulation control files. The software lowers entry barriers for novice users while allowing advanced users to create complex workflows that encapsulate simulation setup, execution, and data analysis in a single script. All relevant simulation parameters are encoded within the workflow, ensuring reproducible simulations. MoSDeF-GOMC's capabilities are illustrated through a number of examples, including prediction of the adsorption isotherm for CO
    MeSH term(s) Workflow ; Monte Carlo Method ; Ecosystem ; Computer Simulation ; Software
    Language English
    Publishing date 2023-02-15
    Publishing country United States
    Document type Journal Article ; Research Support, U.S. Gov't, Non-P.H.S.
    ZDB-ID 190019-5
    ISSN 1549-960X ; 0095-2338
    ISSN (online) 1549-960X
    ISSN 0095-2338
    DOI 10.1021/acs.jcim.2c01498
    Database MEDical Literature Analysis and Retrieval System OnLINE

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