Prediction of good reaction coordinates and future evolution of MD trajectories using Regularized Sparse Autoencoders: A novel deep learning approach

Abstract

Identifying reaction coordinates(RCs) is an active area of research, given the crucial role RCs play in determining the progress of a chemical reaction. The choice of the reaction coordinate is often based on heuristic knowledge. However, an essential criterion for the choice is that the coordinate should capture both the reactant and product states unequivocally. Also, the coordinate should be the slowest one so that all the other degrees of freedom can easily equilibrate along the reaction coordinate. Also, the coordinate should be the slowest one so that all the other degrees of freedom can easily equilibrate along the reaction coordinate. We used a regularised sparse autoencoder, an energy-based model, to discover a crucial set of reaction coordinates. Along with discovering reaction coordinates, our model also predicts the evolution of a molecular dynamics(MD) trajectory. We showcased that including sparsity enforcing regularisation helps in choosing a small but important set of reaction coordinates. We used two model systems to demonstrate our approach: alanine dipeptide system and proflavine and DNA system, which exhibited intercalation of proflavine into DNA minor groove in an aqueous environment. We model MD trajectory as a multivariate time series, and our latent variable model performs the task of multi-step time series prediction. This idea is inspired by the popular sparse coding approach - to represent each input sample as a linear combination of few elements taken from a set of representative patterns.