Self-Tuning Hamiltonian Monte Carlo for Accelerated Sampling

• URL: http://arxiv.org/abs/2309.13593v2
• Date: Sun, 26 Nov 2023 13:36:57 GMT
• Title: Self-Tuning Hamiltonian Monte Carlo for Accelerated Sampling
• Authors: Henrik Christiansen and Federico Errica and Francesco Alesiani
• Abstract summary: Hamiltonian Monte Carlo simulations crucially depend on the integration timestep and the number of integration steps. We present an adaptive general-purpose framework to automatically tune such parameters. We show that a good correspondence between loss and autocorrelation time can be established.
• Score: 12.163119957680802
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: The performance of Hamiltonian Monte Carlo simulations crucially depends on both the integration timestep and the number of integration steps. We present an adaptive general-purpose framework to automatically tune such parameters, based on a local loss function which promotes the fast exploration of phase-space. We show that a good correspondence between loss and autocorrelation time can be established, allowing for gradient-based optimization using a fully-differentiable set-up. The loss is constructed in such a way that it also allows for gradient-driven learning of a distribution over the number of integration steps. Our approach is demonstrated for the one-dimensional harmonic oscillator and alanine dipeptide, a small protein common as a test case for simulation methods. Through the application to the harmonic oscillator, we highlight the importance of not using a fixed timestep to avoid a rugged loss surface with many local minima, otherwise trapping the optimization. In the case of alanine dipeptide, by tuning the only free parameter of our loss definition, we find a good correspondence between it and the autocorrelation times, resulting in a $>100$ fold speed up in optimization of simulation parameters compared to a grid-search. For this system, we also extend the integrator to allow for atom-dependent timesteps, providing a further reduction of $25\%$ in autocorrelation times.

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