A Note on Learning Rare Events in Molecular Dynamics using LSTM and Transformer

원문 초록

Recurrent neural networks for language models like long short-term memory (LSTM) have been utilized as a tool for modeling and predicting long term dynamics of complex stochastic molecular systems. Recently successful examples on learning slow dynamics by LSTM are given with simulation data of low dimensional reaction coordinate. However, in this report we show that the following three key factors significantly affect the performance of language model learning, namely dimensionality of reaction coordinates, temporal resolution and state partition. When applying recurrent neural networks to molecular dynamics simulation trajectories of high dimensionality, we find that rare events corresponding to the slow dynamics might be obscured by other faster dynamics of the system, and cannot be efficiently learned. Under such conditions, we find that coarse graining the conformational space into metastable states and removing recrossing events when estimating transition probabilities between states could greatly help improve the accuracy of slow dynamics learning in molecular dynamics. Moreover, we also explore other models like Transformer, which do not show superior performance than LSTM in overcoming these issues. Therefore, to learn rare events of slow molecular dynamics by LSTM and Transformer, it is critical to choose proper temporal resolution (i.e., saving intervals of MD simulation trajectories) and state partition in high resolution data, since deep neural network models might not automatically disentangle slow dynamics from fast dynamics when both are present in data influencing each other.