I am a graduate student at the Center for Molecular Modeling; I am supervised by Prof. Veronique Van Speybroeck. My research interests are largely situated at the intersection of computational materials science and machine learning. Specifically, I am developing computational methods for framework materials; my goal is to drastically increase the accessible simulation size in order to bridge the gap with experiment. This includes:

• all-atom simulations using classical force fields: we recently broke the million-atom barrier in molecular dynamics (MD) simulations of these materials using OpenMM, and discovered a new transition mechanism for winerack-type soft porous crystals (SPCs);

• dimensionality reduction techniques and coarse-grained interaction potentials (see slides from a recent talk);

• the development and application of neural network potentials