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physics.chem-ph2026
Learning multistate kinetics with a variational multistate committor network
Chenyu Tang, Cheng Giuseppe Chen, Benoît Roux +1
The long-time dynamics of complex molecular systems often involves rare transitions across networks of metastable states. Building on transition-path theory, which provides a rigor…
physics.chem-ph2026
A self-adaptive tube restraint for free-energy calculations along path collective variables
Radu A. Talmazan, Cheng Giuseppe Chen, Chenyu Tang +1
Path collective variables (PCVs) reduce a high-dimensional transition to a progress coordinate, s, and an orthogonal distance, z. Computing the free energy along s often requires r…