José Miguel Hernández Lobato

Biography

Online biography

Abstract

In this tutorial, I will describe the problem of molecular simulation and how traditional methods based on Markov chain Monte Carlo can be used to address it. I will describe their limitations and how other approaches based on deep generative models can provide a promising alternative. We will see a state-of-the-art method for modeling the Alanine dipeptide molecule based on normalizing flows. We will then also see an introduction to diffusion models and their applications in molecular modeling.