Automatic Evolution of Machine-Learning-Based Quantum Dynamics with Uncertainty Analysis.
Journal:
Journal of chemical theory and computation
Published Date:
Oct 2, 2022
Abstract
The machine learning approaches are applied in the dynamical simulation of open quantum systems. The long short-term memory recurrent neural network (LSTM-RNN) models are used to simulate the long-time quantum dynamics, which are built based on the key information of the short-time evolution. We employ various hyperparameter optimization methods, including simulated annealing, Bayesian optimization with tree-structured parzen estimator, and random search, to achieve the automatic construction and adjustment of the LSTM-RNN models. The implementation details of three hyperparameter optimization methods are examined, and among them, the simulated annealing approach is strongly recommended due to its excellent performance. The uncertainties of the machine learning models are comprehensively analyzed by the combination of bootstrap sampling and Monte Carlo dropout approaches, which give the prediction confidence of the LSTM-RNN models in the simulation of the open quantum dynamics. This work builds an effective machine learning approach to simulate the dynamics evolution of open quantum systems. In addition, the current study provides an efficient protocol to build optimal neural networks and estimate the trustiness of the machine learning models.