Hi everyone,
This is a reminder that Prof. Klaus Robert Müller will be visiting the
group tomorrow. He will give a talk at 11am, please see details below. We
also have one meeting time with him at 9am in New Siberia for all group
members that are interested in meeting with him.
Jennifer
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Klaus-Robert Müller
TU Berlin, Korea University, MPII
Nov. 15, 11 - 12pm
Maxwell Dworkin 119
The talk starts by gently introducing selected machine learning (ML)
concepts useful for analysing data from atomistic simulations, namely
kernel methods and deep learning. Based on this and if time permits, two
applications of ML usage are presented (1) ML for predicting quantum
mechanical properties across chemical compound space and (2) ML for
molecular dynamics. Finally, the importance of understanding of ML models
obtained from training on data of atomistic simulations is stressed.
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