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math.PR2025
Convergence rates for an Adaptive Biasing Potential scheme from a Wasserstein optimization perspective
Tony Lelièvre, Xuyang Lin, Pierre Monmarché
Free-energy-based adaptive biasing methods, such as Metadynamics, the Adaptive Biasing Force (ABF) and their variants, are enhanced sampling algorithms widely used in molecular sim…
math.PR2019
Analysis of an Adaptive Biasing Force method based on self-interacting dynamics
Michel Benaïm, Charles-Edouard Bréhier, Pierre Monmarché
This article fills a gap in the mathematical analysis of Adaptive Biasing algorithms, which are extensively used in molecular dynamics computations. Given a reaction coordinate, id…