Publication
In this account, we demonstrate how statistical learning approaches can be leveraged across a range of different quantum chemical areas to transform the scaling, nature, and complexity of the problems that we are tackling. Selected examples illustrate the power brought by kernel-based approaches in the large-scale screening of homogeneous catalysis, the prediction of fundamental quantum chemical properties and the free-energy landscapes of flexible organic molecules. While certainly non-exhaustive, these examples provide an intriguing glimpse into our own research efforts.
Frank Nüesch, Roland Hany, Surendra Babu Anantharaman, Matthias Diethelm, Wei-Hsu Hu
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