[Aspuru-Guzik Group List] Klaus Müller visit

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 ------------------------------------------------------------- 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.