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Accurate prediction of the kinetic sequence of physicochemical states using generative artificial intelligence

Palash Bera,Jagannath Mondal

Published 2025 in Chemical Science

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 the 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 baseline 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 the crucial role of the ‘self-attention mechanism’ in capturing the long-range correlations necessary for accurate state-to-state transition predictions. Together, our results highlight generative artificial intelligence's ability to generate kinetic sequences of states of physicochemical systems with statistical precision.

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