Hi all,
Prof. Klaus-Robert Muller
<https://www.ml.tu-berlin.de/menue/members/klaus-robert_mueller/> will be
visiting the group on Nov. 15, and giving a talk at 11am - 12pm. His
research involves interpretable machine learning models, and in particular
machine learning models for quantum chemistry and molecular dynamics.
Please see below for his title and abstract.
His schedule is very tight as he will only be coming for the morning. If
you are interested in meeting with him, let me know. It is likely that
multiple people will have to share a meeting time, but I will do what I can
to schedule everyone.
Best,
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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