High-fidelity molecular dynamics trajectory reconstruction with bi-directional neural networks

Abstract

Molecular dynamics (MD) simulations are a cornerstone in science, enabling the investigation of a system's thermodynamics all the way to analyzing intricate molecular interactions. In general, creating extended molecular trajectories can be a computationally expensive process, for example, when running ab-initio simulations. Hence, repeating such calculations to either obtain more accurate thermodynamics or to get a higher resolution in the dynamics generated by a fine-grained quantum interaction can be time- and computational resource-consuming. In this work, we explore different machine learning methodologies to increase the resolution of MD trajectories on-demand within a post-processing step. As a proof of concept, we analyse the performance of bi-directional neural networks (NNs) such as neural ODEs, Hamiltonian networks, recurrent NNs and long short-term memories, as well as the uni-directional variants as a reference, for MD simulations (here: the MD17 dataset). We have found that Bi-LSTMs are the best performing models; by utilizing the local time-symmetry of thermostated trajectories they can even learn long-range correlations and display high robustness to noisy dynamics across molecular complexity. Our models can reach accuracies of up to 10-4 Å in trajectory interpolation, which leads to the faithful reconstruction of several unseen high-frequency molecular vibration cycles. This renders the comparison between the learned and reference trajectories indistinguishable. The results reported in this work can serve (1) as a baseline for larger systems, as well as (2) for the construction of better MD integrators.