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PreprintarXiv licencearXiv

Unbiased sampling from Boltzmann distributions with noisy energies

  • Iwo Sanderski
  • Gian Gentinetta
  • Giuseppe Carleo
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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 H3+ ground-state energy in a minimal basis and, by sampling rather than following a single trajectory, also map the variational energy landscape.

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Cite

BibTeXRIS
BibTeX
@misc{sanderski2026unbiased,
  title = {{Unbiased sampling from Boltzmann distributions with noisy energies}},
  author = {Iwo Sanderski and Gian Gentinetta and Giuseppe Carleo},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2609.01204},
  eprint = {2609.01204},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.01204},
}
RIS
TY  - UNPB
TI  - Unbiased sampling from Boltzmann distributions with noisy energies
AU  - Iwo Sanderski
AU  - Gian Gentinetta
AU  - Giuseppe Carleo
PY  - 2026
DA  - 2026/09/01
PB  - arXiv
DO  - 10.48550/arxiv.2609.01204
UR  - https://arxiv.org/abs/2609.01204
AB  - 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.
ER  -