Applications and Advances in Machine Learning Force Fields

Shiru Wu, Xiaowei Yang, Xun Zhao, Zhipu Li, Min Lu, Xiaoji Xie, Jiaxu Yan

Research output: Contribution to journalReview articlepeer-review

16 Scopus citations

Abstract

Force fields (FFs) form the basis of molecular simulations and have significant implications in diverse fields such as materials science, chemistry, physics, and biology. A suitable FF is required to accurately describe system properties. However, an off-the-shelf FF may not be suitable for certain specialized systems, and researchers often need to tailor the FF that fits specific requirements. Before applying machine learning (ML) techniques to construct FFs, the mainstream FFs were primarily based on first-principles force fields (FPFF) and empirical FFs. However, the drawbacks of FPFF and empirical FFs are high cost and low accuracy, respectively, so there is a growing interest in using ML as an effective and precise tool for reconciling this trade-off in developing FFs. In this review, we introduce the fundamental principles of ML and FFs in the context of machine learning force fields (MLFF). We also discuss the advantages and applications of MLFF compared to traditional FFs, as well as the MLFF toolkits widely employed in numerous applications.

Original languageEnglish
Pages (from-to)6972-6985
Number of pages14
JournalJournal of Chemical Information and Modeling
Volume63
Issue number22
DOIs
StatePublished - 27 Nov 2023

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