Machine‐learning‐based interatomic potentials for advanced manufacturing

Abstract

Abstract This paper summarizes the progress of machine‐learning‐based interatomic potentials and their applications in advanced manufacturing. Interatomic potential is essential for classical molecular dynamics. The advancements made in machine learning (ML) have enabled the development of fast interatomic potential with ab initio accuracy. The accelerated atomic simulation can greatly transform the design principle of manufacturing technology. The most widely used supervised and unsupervised ML methods are summarized and compared. Then, the emerging interatomic models based on ML are discussed: Gaussian approximation potential, spectral neighbor analysis potential, deep potential molecular dynamics, SCHNET, hierarchically interacting particle neural network, and fast learning of atomistic rare events.

Keywords

• advanced manufacturing
• interatomic potential
• machine learning
• molecular dynamics