Determination of hyper-parameters in the atomic descriptors for efficient and robust molecular dynamics simulations with machine learning forces

Abstract

The atomic descriptors used in machine learning to predict forces are often high dimensional. In general, by retrieving a significant amount of structural information from these descriptors, accurate force predictions can be achieved. On the other hand, to acquire higher robustness for transferability without overfitting, sufficient reduction of descriptors should be necessary. In this study, we propose a method to automatically determine hyperparameters in the atomic descriptors, aiming to obtain accurate machine learning forces while using a small number of descriptors. Our method focuses on identifying an appropriate threshold cut-off for the variance value of the descriptor components. To demonstrate the effectiveness of our method, we apply it to crystalline, liquid, and amorphous structures in SiO₂, SiGe, and Si systems. By using both conventional two-body descriptors and our introduced split-type three-body descriptors, we demonstrate that our method can provide machine learning forces that enable efficient and robust molecular dynamics simulations.