The Evolution of Machine Learning Potentials for Molecules, Reactions and Materials (2502.07335v2)

Abstract: Recent years have witnessed the fast development of machine learning potentials (MLPs) and their widespread applications in chemistry, physics, and material science. By fitting discrete ab initio data faithfully to continuous and symmetry-preserving mathematical forms, MLPs have enabled accurate and efficient atomistic simulations in a large scale from first principles. In this review, we provide an overview of the evolution of MLPs in the past two decades and focus on the state-of-the-art MLPs proposed in the last a few years for molecules, reactions, and materials. We discuss some representative applications of MLPs and the trend of developing universal potentials across a variety of systems. Finally, we outline a list of open challenges and opportunities in the development and applications of MLPs.