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Using Informational Connectivity to Measure the Synchronous Emergence of fMRI Multi-voxel Information Across Time
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From high-dimensional committors to reactive insights.

Nils E Strand1, Schuyler B Nicholson1, Hadrien Vroylandt1

  • 1Department of Chemistry, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, USA.

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Transition path theory (TPT) helps understand rare events in complex systems. This study introduces a new method to track individual coordinate evolution during transitions, offering deeper mechanistic insights.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Statistical Mechanics

Background:

  • Transition path theory (TPT) is a key framework for analyzing rare dynamical transitions between metastable states.
  • High-dimensional systems pose challenges for TPT due to the curse of dimensionality.
  • Advanced function approximators like neural networks show potential for computing TPT's core object, the committor function.

Purpose of the Study:

  • To develop a method for extracting mechanistic insights from high-dimensional committor functions.
  • To illustrate a straightforward yet powerful approach for tracking individual dynamical coordinate evolution during reactive events.

Main Methods:

  • Utilizing high-dimensional function approximators (e.g., neural networks) to compute the committor function.
  • Developing a strategy based on marginalizing the reactive ensemble.
  • Analyzing the evolution of individual dynamical coordinate distributions during transitions.

Main Results:

  • A novel method for tracking individual dynamical coordinate evolution during reactive events is presented.
  • The approach effectively captures the distribution's evolution, not just its mean.
  • Demonstrates the utility of high-dimensional committor functions for mechanistic analysis.

Conclusions:

  • The proposed method provides a powerful way to gain mechanistic understanding from complex, high-dimensional systems.
  • Marginalizing the reactive ensemble offers a natural way to analyze coordinate dynamics.
  • This work extends the applicability of TPT in high-dimensional regimes.