Path sampling of recurrent neural networks by incorporating known physics

Sun-Ting Tsai, Eric Fields, Yijia Xu, En-Jui Kuo and Pratyush Tiwary ()
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Sun-Ting Tsai: University of Maryland
Eric Fields: University of Maryland
Yijia Xu: University of Maryland
En-Jui Kuo: University of Maryland
Pratyush Tiwary: University of Maryland

Nature Communications, 2022, vol. 13, issue 1, 1-10

Abstract: Abstract Recurrent neural networks have seen widespread use in modeling dynamical systems in varied domains such as weather prediction, text prediction and several others. Often one wishes to supplement the experimentally observed dynamics with prior knowledge or intuition about the system. While the recurrent nature of these networks allows them to model arbitrarily long memories in the time series used in training, it makes it harder to impose prior knowledge or intuition through generic constraints. In this work, we present a path sampling approach based on principle of Maximum Caliber that allows us to include generic thermodynamic or kinetic constraints into recurrent neural networks. We show the method here for a widely used type of recurrent neural network known as long short-term memory network in the context of supplementing time series collected from different application domains. These include classical Molecular Dynamics of a protein and Monte Carlo simulations of an open quantum system continuously losing photons to the environment and displaying Rabi oscillations. Our method can be easily generalized to other generative artificial intelligence models and to generic time series in different areas of physical and social sciences, where one wishes to supplement limited data with intuition or theory based corrections.

Date: 2022
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DOI: 10.1038/s41467-022-34780-x

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