Accurate Prediction of the Kinetic Sequence of Physicochemical States Using Generative Artificial Intelligence

Abstract

Capturing the time evolution and predicting kinetic sequences of states of physicochemical systems present significant challenges due to the precision and computational effort required. In this study, we demonstrate that ` Generative Pre-trained Transformer (GPT)', an artificial intelligence model renowned for machine translation and natural language processing, can be effectively adapted to predict the dynamical state-to-state transition kinetics of biologically relevant physicochemical systems. Specifically, by using sequences of time-discretized states from Molecular Dynamics (MD) simulation trajectories akin to vocabulary corpus of a language, we show that a GPT-based model can learn the complex syntactic and semantic relationships within the trajectory. This enables GPT to predict kinetically accurate sequences of states for a diverse set of biomolecules of varying complexity, at a much quicker pace than traditional MD simulations and with a better efficiency than other base-line time-series prediction approaches. More significantly, the approach is found to be equally adept at forecasting the time evolution of out-of-equilibrium active systems that do not maintain detailed balance. An analysis of the mechanism inherent in GPT reveals crucial role of `self-attention mechanism' in capturing the long-range correlations necessary for accurate state-to-state transition predictions. Together, our results highlight the generative artificial intelligence’s ability to generate kinetic sequence of states of physicochemical systems with statistical precision.