AI-Guided Molecular Simulations in VR: Exploring Strategies for Imitation Learning in Hyperdimensional Molecular Systems

Abstract

Molecular dynamics (MD) simulations are a crucial computational tool for researchers to understand and engineer molecular structure and function in areas such as drug discovery, protein engineering, and material design. Despite their utility, MD simulations are expensive, owing to the high dimensionality of molecular systems. Interactive molecular dynamics in virtual reality (iMD-VR) has recently emerged as a "human-in-the-loop" strategy for efficiently navigating hyper-dimensional molecular systems. By providing an immersive 3D environment that enables visualization and manipulation of real-time molecular simulations running on high-performance computing architectures, iMD-VR enables researchers to reach out and guide molecular conformational dynamics, in order to efficiently explore complex, high-dimensional molecular systems. Moreover, iMD-VR simulations generate rich datasets that capture human experts' spatial insight regarding molecular structure and function. This paper explores the use of researcher-generated iMD-VR datasets to train AI agents via imitation learning (IL). IL enables agents to mimic complex behaviours from expert demonstrations, circumventing the need for explicit programming or intricate reward design. In this article, we review IL across robotics and Multi-agents systems domains which are comparable to iMD-VR, and discuss how iMD-VR recordings could be used to train IL models to interact with MD simulations. We then illustrate the applications of these ideas through a proof-of-principle study where iMD-VR data was used to train a CNN network on a simple molecular manipulation task; namely, threading a small molecule through a nanotube pore. Finally, we outline future research directions and potential challenges of using AI agents to augment human expertise in navigating vast molecular conformational spaces.