Information thermodynamics of transition paths between multiple mesostates

Area of Science:

• Physical Chemistry
• Statistical Mechanics
• Computational Chemistry

Background:

• Understanding transitions between metastable states is crucial in many scientific fields.
• Previous work established a link between time-reversal asymmetry and trajectory informativeness for two states.

Purpose of the Study:

• To generalize the existing framework for analyzing rare transitions to systems with multiple metastable states.
• To develop quantitative criteria for assessing the importance of system coordinates in multi-state transitions.

Main Methods:

• Generalization of a theoretical framework relating time-reversal asymmetry to trajectory informativeness.
• Analysis of combinatorial diversity in pairwise transitions between multiple mesostates.

Main Results:

• The framework successfully extends to multiple mesostates, with intuitive generalizations of previous findings.
• New concepts and questions arise from the combinatorial nature of pairwise transitions.

Conclusions:

• This work enhances the generality and applicability of the transition dynamics framework.
• The findings connect to enhanced-sampling and coarse-grained methods like milestoning and Markov-state models.