Project: Interacting Particle Networks: a new deep learning approach to molecular simulation of condensed phases.

2017-10-01 – 2021-09-30

Abstract

Force fields are computationally very efficient, yet coarse approximations to the potential energy surface felt by nuclei in molecules. In this project, recent breakthroughs in machine learning will be exploited to increase their reliability. The goal of this work, is to establish force fields with a novel deep learning concept, designed to “understand” many-body interactions: the Interacting Particle Network (IPN).