Bayesian Optimization of Molecules Adsorbed to Metal Surfaces

Part of the SpringerBriefs in the Mathematics of Materials book series (BRIEFSMAMA, volume 3)


In the previous chapter, we saw how Bayesian optimization is implemented in practice by considering a diatomic molecule. Of course, there is little point in applying Bayesian optimization to such a simple system, as the full potential energy curve can be quickly calculated using simple quantum chemistry. In this chapter, we consider a more complex situation, consisting of organic molecules adsorbed to a metal surface.


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Copyright information

© The Author(s) 2017

Authors and Affiliations

  1. 1.Institute for Integrated Cell-Materials Sciences (iCeMS)Kyoto UniversityKyotoJapan

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