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Conference Paper

Model evidence from nonequilibrium simulations.


Habeck,  M.
Research Group of Statistical Inverse-Problems in Biophysics, MPI for Biophysical Chemistry, Max Planck Society;

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Habeck, M. (2017). Model evidence from nonequilibrium simulations.

Cite as: https://hdl.handle.net/21.11116/0000-0002-B7AC-E
The marginal likelihood, or model evidence, is a key quantity in Bayesian parameter estimation and model comparison. For many probabilistic models, computation of the marginal likelihood is challenging, because it involves a sum or integral over an enormous parameter space. Markov chain Monte Carlo (MCMC) is a powerful approach to compute marginal likelihoods. Various MCMC algorithms and evidence estimators have been proposed in the literature. Here we discuss the use of nonequilibrium techniques for estimating the marginal likelihood. Nonequilibrium estimators build on recent developments in statistical physics and are known as annealed importance sampling (AIS) and reverse AIS in probabilistic machine learning. We introduce estimators for the model evidence that combine forward and backward simulations and show for various challenging models that the evidence estimators outperform forward and reverse AIS.