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Nonparametric Determination of the Committor in Multimolecular Systems.

Lair F Trugilho1,2, Stefan Auer3, Leandro G Rizzi2

  • 1Faculty of Biological Sciences, University of Leeds, Leeds LS2 9JT, United Kingdom.

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|October 19, 2025
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This summary is machine-generated.

This study introduces a new method to determine the committor, a key reaction coordinate, for analyzing complex multimolecular dynamics. The approach effectively models free-energy landscapes and yields accurate kinetic properties.

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Area of Science:

  • Computational Chemistry
  • Statistical Mechanics
  • Machine Learning

Background:

  • Analyzing large longitudinal datasets for multimolecular dynamics is challenging.
  • Determining free-energy landscapes requires identifying the optimal reaction coordinate, known as the committor.

Purpose of the Study:

  • To develop an effective method for determining the committor in systems with anisotropic interactions.
  • To model multimolecular aggregation dynamics using the committor.

Main Methods:

  • Combined a nonparametric approach with a systematic method for generating permutationally invariant collective variables.
  • Utilized a stringent validation test to verify the optimality of the committor.

Main Results:

  • Successfully determined the committor for multimolecular aggregation.
  • Demonstrated that a diffusive model along the committor accurately reproduces kinetic properties.
  • Validated the committor's optimality through rigorous testing.

Conclusions:

  • The developed method effectively determines the committor for analyzing complex molecular dynamics.
  • This approach is general and applicable to the machine learning community for analyzing longitudinal data.