Monte Carlo sampling for stochastic weight functions
Accepted version
Peer-reviewed
Repository URI
Repository DOI
Change log
Authors
Frenkel, Daan https://orcid.org/0000-0002-6362-2021
Schrenk, KJ
Martiniani, Stefano https://orcid.org/0000-0003-2028-2175
Abstract
Conventional Monte Carlo simulations are stochastic in the sense that the acceptance of a trial move is decided by comparing a computed acceptance probability with a random number, uniformly distributed between 0 and 1. Here, we consider the case that the weight determining the acceptance probability itself is fluctuating. This situation is common in many numerical studies. We show that it is possible to construct a rigorous Monte Carlo algorithm that visits points in state space with a probability proportional to their average weight. The same approach may have applications for certain classes of high-throughput experiments and the analysis of noisy datasets.
Description
Keywords
Monte Carlo simulations, basin volumes, free-energy calculation, stochastic optimization, transition state
Journal Title
Proceedings of the National Academy of Sciences of the United States of America
Conference Name
Journal ISSN
0027-8424
1091-6490
1091-6490
Volume Title
114
Publisher
National Academy of Sciences
Publisher DOI
Sponsorship
Engineering and Physical Sciences Research Council (EP/I001352/1)
Engineering and Physical Sciences Research Council (EP/I000844/1)
Engineering and Physical Sciences Research Council (EP/I000844/1)
D. F. acknowledges support by EPSRC Programme Grant EP/I001352/1 and EPSRC grant EP/I000844/1. K. J. S. acknowledges support by the Swiss National Science Foundation (Grant No. P2EZP2-152188 and No. P300P2-161078). S. M. acknowledges financial support from the Gates Cambridge Scholarship.