Statistical and machine learning approaches for prediction of long-time excitation energy transfer dynamics (2210.14160v2)

Abstract: One of the approaches used to solve for the dynamics of open quantum systems is the hierarchical equations of motion (HEOM). Although it is numerically exact, this method requires immense computational resources to solve. The objective here is to demonstrate whether models such as SARIMA, CatBoost, Prophet, convolutional and recurrent neural networks are able to bypass this requirement. We are able to show this successfully by first solving the HEOM to generate a data set of time series that depict the dissipative dynamics of excitation energy transfer in photosynthetic systems then, we use this data to test the models ability to predict the long-time dynamics when only the initial short-time dynamics is given. Our results suggest that the SARIMA model can serve as a computationally inexpensive yet accurate way to predict long-time dynamics.