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  • PhD Defense - Kuang Liu

    Tue, Aug 30, 2022 @ 03:30 PM - 05:00 PM

    Computer Science

    University Calendar

    PhD Candidate: Kuang Liu

    Title: Simulation and Machine Learning at Exascale

    Zoom ID:
    994 8935 4140 (pass code: 722332)

    Aiichiro Nakano
    Rajiv K. Kalia
    Priya Vashishta

    Machine learning (ML) is revolutionizing scientific research, by utilizing its ever-growing capability of knowledge discovery from massive simulation data. With the recent arrival of exascale computer, new opportunities and challenges are emerging to maximize the synergy between exaFLOPS supercomputers and ML-boosted computational science. This thesis addresses two important and intertwined problems: (i) developing efficient billion-core parallel algorithms for scientific simulations, and (ii) designing domain-specific deep neural networks for scientific data analysis. To achieve these goals, I have designed a series of algorithms with specific focus on molecular dynamics simulations and protein folding as archetypal scientific applications. Specific contributions include: (i) communication-minimizing shift-collapse algorithm for n-tuple computation on central processing units; (ii) tuple-decomposition for graphics processing unit (GPU) acceleration of n-tuple computation; (iii) graph neural network (GNN) to classify different crystalline phases; and (iv) multiscale neural network to predict protein contact map.

    Audiences: Everyone Is Invited

    Contact: Lizsl De Leon


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