Bayesian Multistate Bennett Acceptance Ratio Methods

arXiv:2310.20699v3 Announce Type: replace-cross
Abstract: The multistate Bennett acceptance ratio (MBAR) method is a prevalent approach for computing free energies of thermodynamic states. In this work, we introduce BayesMBAR, a Bayesian generalization of the MBAR method. By integrating configurations sampled from thermodynamic states with a prior distribution, BayesMBAR computes a posterior distribution of free energies. Using the posterior distribution, we derive free energy estimations and compute their associated uncertainties. Notably, when a uniform prior distribution is used, BayesMBAR recovers the …

abstract arxiv bayesian computing cs.lg distribution free physics.chem-ph physics.comp-ph physics.data-an posterior prior stat.ap type work