Unbiased sampling from Boltzmann distributions with noisy energies

Abstract:Sampling from the Boltzmann distribution is central to computational physics, yet hard when the energy is known only through a stochastic estimate, such as with machine-learned molecular potentials, in variational Monte Carlo, or on quantum computers, because a noisy energy biases the sampled distribution. The penalty method of Ceperley and Dewing corrects this but requires the noise variance and becomes intractable when it is large. We introduce the Poisson product estimator, an unbiased, non-negative estimator of the Boltzmann weight that only needs an upper bound on the energy estimator and remains efficient at high noise. Using it to optimize a variational quantum circuit gradient-free, we recover the $H_3^+$ ground-state energy in a minimal basis and, by sampling rather than following a single trajectory, also map the variational energy landscape.

arXiv:2609.01204 [quant-ph]

(or arXiv:2609.01204v1 [quant-ph] for this version)

https://doi.org/10.48550/arXiv.2609.01204 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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