4 papers
Quantum Circuits for the Metropolis-Hastings Algorithm
Baptiste Claudon, Pablo Rodenas-Ruiz, Jean-Philip Piquemal +1
Szegedy's quantization of a reversible Markov chain provides a quantum walk whose spectral gap is quadratically larger than that of the classical walk. Quantum computers are theref…
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…
The Adaptive Biasing Force algorithm with non-conservative forces and related topics
Tony Lelièvre, Lise Maurin, Pierre Monmarché
We propose a study of the Adaptive Biasing Force method's robustness under generic (possibly non-conservative) forces. We first ensure the flat histogram property is satisfied in a…
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…