Application of modern artificial intelligence techniques in the development of organic molecular force fields

Abstract

The molecular force field (FF) determines the accuracy of molecular dynamics (MD) and is one of the major bottlenecks that limits the application of MD in molecular design. Recently, artificial intelligence (AI) techniques, such as machine-learning potentials (MLPs), have been rapidly reshaping the landscape of MD. Meanwhile, organic molecular systems feature unique characteristics, and require more careful treatment in both model construction, optimization, and validation. While an accurate and generic organic molecular force field is still missing, significant progress has been made with the facilitation of AI, warranting a promising future. In this review, we provide an overview of the various types of AI techniques used in molecular FF development and discuss both the advantages and weaknesses of these methodologies. We show how AI methods provide unprecedented capabilities in many tasks such as potential fitting, atom typification, and automatic optimization. Meanwhile, it is also worth noting that more efforts are needed to improve the transferability of the model, develop a more comprehensive database, and establish more standardized validation procedures. With these discussions, we hope to inspire more efforts to solve the existing problems, eventually leading to the birth of next-generation generic organic FFs.