Deep learning of committor and explainable artificial intelligence analysis for identifying reaction coordinates

TL;DR

This paper reviews a deep learning framework that predicts reaction coordinates in molecular systems by analyzing the committor function, enhanced with explainable AI techniques to identify key variables and understand molecular mechanisms.

Contribution

It introduces an explainable deep learning approach for identifying reaction coordinates from committor data, improving interpretability in complex molecular systems.

Findings

Deep learning accurately predicts reaction coordinates from collective variables.

XAI techniques reveal key variables influencing the predictions.

The method separates transition pathways with well-defined boundaries.

Abstract

In complex molecular systems, the reaction coordinate (RC) that characterizes transition pathways is essential to understand underlying molecular mechanisms. This review surveys a framework for identifying the RC by applying deep learning to the committor, which provides the most reliable measure of the progress along a transition path. The inputs to the neural network are collective variables (CVs) expressed as functions of atomic coordinates of the system, and the corresponding RC is predicted as the output by training the network on the committor as the learning target. Because deep learning models typically operate in a black-box manner, it is difficult to determine which input variables govern the predictions. The incorporation of eXplainable Artificial Intelligence (XAI) techniques enables quantitative assessment of the contributions of individual input variables to the predictions. This approach allows the identification of CVs that play dominant roles and demonstrates that the committor distribution on the surface using important CVs is separated by well-defined boundaries. The framework provides an explainable deep learning strategy for assigning a molecular mechanism from the RC and is applicable to a wide range of complex molecular systems.