Conference Agenda

YRM4: Modelling, simulation and data-driven analysis of molecular systems
Monday, 15/Mar/2021:
5:00pm - 7:00pm

Session Chair: Feliks Nüske
Location: Z004

External Resource:
5:00pm - 5:20pm

Discovery of complex reaction coordinates in autonomous artificial intelligence-guided computer simulations

R. Covino1, H. Jung1, G. Hummer1,2

1Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Frankfurt am Main,Germany; 2Institute of Biophysics, Goethe-University, Frankfurt am Main, Germany

5:20pm - 5:40pm

Parareal algorithm in the context of Molecular Dynamics

U. Sharma1, F. Legoll2, T. Lelièvre3

1Freie Universität Berlin; 2Ecole des Ponts ParisTech; 3Ecole des Ponts ParisTech

5:40pm - 6:00pm

The role of the lag time in spectral estimation for Markov processes

E. H. Thiede1, R. J. Webber2, D. Dow1, A. R. Dinner1, J. Weare2

1University of Chicago, United States of America; 2Courant Institute of Mathematical Sciences, New York University, United States of America

6:00pm - 6:20pm

Tensor-based EDMD for the Koopman analysis of high-dimensional systems

F. Nüske1, P. Gelß2, S. Klus2, C. Clementi3

1Universität Paderborn, Germany; 2Freie Universität Berlin, Germany; 3Rice University, USA