DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space

Abstract

We present Deep learning for Collective Variables (DeepCV), a computer code that provides an efficient and customizable implementation of the deep autoencoder neural network (DAENN) algorithm that has been developed in our group for computing collective variables (CVs) and can be used with enhanced sampling methods to reconstruct free energy surfaces of chemical reactions. DeepCV can be used to conveniently calculate molecular features, train models, generate CVs, validate rare events from sampling, and analyze a trajectory for chemical reactions of interest. We use DeepCV in an example study of the conformational transition of cyclohexene, where metadynamics simulations are performed using DAENN-generated CVs. The results show that the adopted CVs give free energies in line with those obtained by previously developed CVs and experimental results. DeepCV is open-source software written in Python/C++ object-oriented languages, based on the TensorFlow framework and distributed free of charge for noncommercial purposes, which can be incorporated into general molecular dynamics software. DeepCV also comes with several additional tools, i.e., an application program interface (API), documentation, and tutorials.