Abstract
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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Packwood, D. (2017). Bayesian Optimization of Molecules Adsorbed to Metal Surfaces. In: Bayesian Optimization for Materials Science. SpringerBriefs in the Mathematics of Materials, vol 3. Springer, Singapore. https://doi.org/10.1007/978-981-10-6781-5_3
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DOI: https://doi.org/10.1007/978-981-10-6781-5_3
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