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Computer Sciences

Washington University in St. Louis

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Applying Bayesian Machine Learning Methods To Theoretical Surface Science, Shane Carr Dec 2015

Applying Bayesian Machine Learning Methods To Theoretical Surface Science, Shane Carr

Engineering and Applied Science Theses & Dissertations

Machine learning is a rapidly evolving field in computer science with increasingly many applications to other domains. In this thesis, I present a Bayesian machine learning approach to solving a problem in theoretical surface science: calculating the preferred active site on a catalyst surface for a given adsorbate molecule. I formulate the problem as a low-dimensional objective function. I show how the objective function can be approximated into a certain confidence interval using just one iteration of the self-consistent field (SCF) loop in density functional theory (DFT). I then use Bayesian optimization to perform a global search for the solution ...