Training collective variables for enhanced sampling via neural networks based discriminant analysis

Abstract

A popular way to accelerate the sampling of rare events in molecular dynamics simulations is to introduce a potential that increases the fluctuations of selected collective variables. For this strategy to be successful, it is critical to choose appropriate variables. Here we review some recent developments in the data-driven design of collective variables, which combine Fisher's discriminant analysis and neural networks. This approach allows to compress the fluctuations of metastable states into a low-dimensional representation. We illustrate through different applications the effectiveness of this method in accelerating the sampling, while also identifying the physical descriptors that undergo the most significant changes in the process.