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A Gran plot is used to predict the equivalence volume or endpoint of a potentiometric or acid-base titration without reaching the endpoint. Typically, titration data is collected as a function of the titrant's volume up to a point less than the equivalence volume and then transformed into a linear format. The straight line is extended to the x-axis, indicating the necessary titrant volume to achieve the equivalence point.
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Predicting rare events using neural networks and short-trajectory data.

John Strahan1, Justin Finkel2, Aaron R Dinner1,3

  • 1Department of Chemistry and James Franck Institute, the University of Chicago, Chicago, IL 60637.

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|June 19, 2023
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Summary

Predicting rare events in complex systems is challenging. This study introduces a neural network approach to solve Feynman-Kac equations, enabling accurate statistical predictions from short simulation data, even for high-dimensional models.

Keywords:
Feynman-Kac equationHolton-Mass modeladaptive samplinghigh-dimensional PDEneural networkrare event

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Area of Science:

  • Computational Science
  • Applied Mathematics
  • Atmospheric Science

Background:

  • Accurate estimation of rare event statistics is crucial for modeling stochastic dynamical systems.
  • Direct simulation is often infeasible for rare events due to timescale mismatches.
  • Feynman-Kac equations offer a powerful framework for calculating these statistics.

Purpose of the Study:

  • To develop a novel method for solving Feynman-Kac equations using neural networks.
  • To enable accurate prediction of rare event statistics in complex systems.
  • To demonstrate the method's applicability to high-dimensional models and observational data.

Main Methods:

  • Training neural networks on short-trajectory data to approximate solutions to Feynman-Kac equations.
  • Employing a Markov approximation without assuming underlying model dynamics.
  • Developing an adaptive sampling strategy for efficient data acquisition.

Main Results:

  • The neural network approach accurately solves Feynman-Kac equations for rare event statistics.
  • The method is applicable to complex computational models and observational data.
  • Accurate statistics were computed for a 75-dimensional sudden stratospheric warming model.

Conclusions:

  • Neural network-based solutions to Feynman-Kac equations provide an effective approach for rare event statistics.
  • The method offers a flexible and powerful tool for complex dynamical systems.
  • This technique advances the ability to model and predict rare phenomena in various scientific domains.