Understanding recent deep-learning techniques for identifying collective variables of molecular dynamics. (arXiv:2307.00365v2 [cs.LG] UPDATED)

High-dimensional metastable molecular system can often be characterised by a
few features of the system, i.e. collective variables (CVs). Thanks to the
rapid advance in the area of machine learning and deep learning, various deep
learning-based CV identification techniques have been developed in recent
years, allowing accurate modelling and efficient simulation of complex
molecular systems. In this paper, we look at two different categories of deep
learning-based approaches for finding CVs, either by computing leading
eigenfunctions of infinitesimal generator or …

advance arxiv collective cvs deep learning dynamics features identification machine machine learning molecular dynamics understanding variables