Machine learning of microscopic structure-dynamics relationships in complex molecular systems

TL;DR

This paper demonstrates that combining advanced structural and dynamical descriptors with machine learning enables detailed analysis of microscopic structure-dynamics relationships in complex molecular systems, revealing hidden insights into their macroscopic behavior.

Contribution

It introduces a novel approach that couples structural and dynamical descriptors with machine learning to uncover microscopic relationships in complex molecular systems.

Findings

Enhanced analysis of molecular dynamics using combined descriptors

Decoupling of relevant fluctuations from noise in data

Extraction of microscopic structure-dynamics relationships

Abstract

In many complex molecular systems, the macroscopic ensemble's properties are controlled by microscopic dynamic events (or fluctuations) that are often difficult to detect via pattern-recognition approaches. Discovering the relationships between local structural environments and the dynamical events originating from them would allow unveiling microscopic level structure-dynamics relationships fundamental to understand the macroscopic behavior of complex systems. Here we show that, by coupling advanced structural (e.g., Smooth Overlap of Atomic Positions, SOAP) with local dynamical descriptors (e.g., Local Environment and Neighbor Shuffling, LENS) in a unique dataset, it is possible to improve both individual SOAP- and LENS-based analyses, obtaining a more complete characterization of the system under study. As representative examples, we use various molecular systems with diverse internal structural dynamics. On the one hand, we demonstrate how the combination of structural and dynamical descriptors facilitates decoupling relevant dynamical fluctuations from noise, overcoming the intrinsic limits of the individual analyses. Furthermore, machine learning approaches also allow extracting from such combined structural/dynamical dataset useful microscopic-level relationships, relating key local dynamical events (e.g., LENS fluctuations) occurring in the systems to the local structural (SOAP) environments they originate from. Given its abstract nature, we believe that such an approach will be useful in revealing hidden microscopic structure-dynamics relationships fundamental to rationalize the behavior of a variety of complex systems, not necessarily limited to the atomistic and molecular scales.