Unsupervised machine learning algorithms as support tools in molecular dynamics simulations

Abstract

Unsupervised Machine Learning algorithms such as clustering offer convenient features for data analysis tasks. When combined with other tools like visualization software, the possibilities of automated analysis may be greatly enhanced. In the context of Molecular Dynamics simulations, in particular asymmetric granular collisions which typically consist of thousands of particles, it is key to distinguish the fragments in which the system is divided after a collision for classification purposes. In this work we explore the unsupervised Machine Learning algorithms k-means and AGNES to distinguish groups of particles in molecular dynamics simulations, with encouraging results according to performance metrics such as accuracy and precision. We also report computational times for each algorithm, where k-means results faster than AGNES. Finally, we delineate the integration of these type of algorithms with a well-known analysis and visualization tool widely used in the physics community.