Machine Learning for Molecular dynamics — Why bother?
Chalmers University of Technology
20 October 2021
With faster compute-infrastructures, molecular simulations play an increasingly important role in the basic sciences and application areas such as drug and materials design. Simultaneously, machine learning and artificial intelligence are receiving increased attention due to increasing volumes of data generated both inside and outside of science. In this talk, I will talk about a few applications of these technologies in molecular simulation, focusing on biomolecular simulations [1,2]
 Olsson & Noé ”Dynamic Graphical Models of Molecular Kinetics” Proc. Natl. Acad. Sci. U.S.A. (2019) doi: 10.1073/pnas.1901692116.
 Noe†, Olsson, Köhler, Wu ”Boltzmann Generators: Sampling Equilibrium States of Many-Body Systems with Deep Learning” Science (2019). 365, eaaw1147. doi:10.1126/science.aaw1147.