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2110.05050

Coupling rare event algorithms with data-based learned committor functions using the analogue Markov chain

Dario Lucente, Joran Rolland, Corentin Herbert, Freddy Bouchet

correctmedium confidence
Category
Not specified
Journal tier
Strong Field
Processed
Sep 28, 2025, 12:56 AM

Audit review

The paper proves/uses the standard characterization of the committor for the analogue Markov chain via the absorbing modification G̃ and the fixed-point equation G̃ q = q with boundary values q_{i_A}=0, q_{i_B}=1, under an ergodicity assumption on G; it further argues that the 1-eigenspace of G̃ is two-dimensional and proposes computing q as a linear combination of two leading eigenvectors, with α,β fixed by the boundary conditions . It also notes an a posteriori check that valid solutions must satisfy 0 ≤ q_i ≤ 1 and that violations indicate non-ergodic realizations to be discarded . The candidate solution derives the same characterization but proves uniqueness by block elimination on the transient block (I−P), establishes ρ(P)<1 via a uniform hitting argument and Neumann series, shows 0 ≤ q ≤ 1 via a maximum-principle style argument, and recommends solving the sparse linear system (I−P) q_T = s numerically (with an equivalent spectral/eigenspace view). These are mathematically standard and correct, and align with the paper’s algorithmic guidance on K, distance choice, and dataset construction (including excluding the final index so T_{n,k}+1 stays in range) , . Hence, both are correct; the paper emphasizes a spectral computation route, whereas the model emphasizes linear-system/M-matrix arguments and diagnostics.

Referee report (LaTeX)

\textbf{Recommendation:} minor revisions

\textbf{Journal Tier:} strong field

\textbf{Justification:}

The study presents a robust and practical approach to learning committor functions via analogue Markov chains and demonstrates compelling improvements when coupling with AMS. The theoretical framing is standard and correct; the algorithmic pipeline is well-motivated and validated on representative systems. Minor clarifications (uniqueness conditions, transient-block view, and end-of-trajectory handling) would enhance rigor and reproducibility.