Machine learning structure preserving brackets for forecasting irreversible processes

Part of Advances in Neural Information Processing Systems 34 (NeurIPS 2021)

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Kookjin Lee, Nathaniel Trask, Panos Stinis


Forecasting of time-series data requires imposition of inductive biases to obtain predictive extrapolation, and recent works have imposed Hamiltonian/Lagrangian form to preserve structure for systems with \emph{reversible} dynamics. In this work we present a novel parameterization of dissipative brackets from metriplectic dynamical systems appropriate for learning \emph{irreversible} dynamics with unknown a priori model form. The process learns generalized Casimirs for energy and entropy guaranteed to be conserved and nondecreasing, respectively. Furthermore, for the case of added thermal noise, we guarantee exact preservation of a fluctuation-dissipation theorem, ensuring thermodynamic consistency. We provide benchmarks for dissipative systems demonstrating learned dynamics are more robust and generalize better than either "black-box" or penalty-based approaches.