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

1 code implementation • 14 Jul 2021 • Wenqi Zeng, Siqin Cao, Xuhui Huang, Yuan YAO

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.

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