Predicting rare events using neural networks and short-trajectory data
arXiv:2208.01717 · doi:10.1016/j.jcp.2023.112152
Abstract
Estimating the likelihood, timing, and nature of events is a major goal of modeling stochastic dynamical systems. When the event is rare in comparison with the timescales of simulation and/or measurement needed to resolve the elemental dynamics, accurate prediction from direct observations becomes challenging. In such cases a more effective approach is to cast statistics of interest as solutions to Feynman-Kac equations (partial differential equations). Here, we develop an approach to solve Feynman-Kac equations by training neural networks on short-trajectory data. Our approach is based on a Markov approximation but otherwise avoids assumptions about the underlying model and dynamics. This makes it applicable to treating complex computational models and observational data. We illustrate the advantages of our method using a low-dimensional model that facilitates visualization, and this analysis motivates an adaptive sampling strategy that allows on-the-fly identification of and addition of data to regions important for predicting the statistics of interest. Finally, we demonstrate that we can compute accurate statistics for a 75-dimensional model of sudden stratospheric warming. This system provides a stringent test bed for our method.
21 pages, 12 figures
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- Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event prediction
- Variational deep learning of equilibrium transition path ensembles
- Accurate estimates of dynamical statistics using memory
- On Committor Functions in Milestoning
- From high-dimensional committors to reactive insights