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Updated: Jan 11, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Performance of machine-learning-assisted Monte Carlo in sampling from simple statistical physics models
Luca Maria Del Bono1,2, Federico Ricci-Tersenghi1,2,3, Francesco Zamponi1
1Sapienza Università di Roma, Dipartimento di Fisica, Piazzale Aldo Moro 5, Rome 00185, Italy.
Abstract:
Recent years have seen a rise in the application of machine learning techniques to aid the simulation of hard-to-sample systems that cannot be studied using traditional methods. Despite the introduction of many different architectures and procedures, a wide theoretical understanding is still lacking, with the risk of suboptimal implementations. As a first step to close this gap, we provide a complete analytic study of the widely used global annealing (also called sequential tempering) procedure applied to a shallow MADE architecture for the Curie-Weiss model. The contribution of this work is twofold: first, we give a description of the optimal weights and of the training under gradient descent optimization. Second, we compare what happens in global annealing with and without the addition of local Metropolis Monte Carlo steps. We are thus able to give theoretical insight into the best procedure to apply in this case. This work establishes a clear theoretical basis for the integration of machine learning techniques into Monte Carlo sampling and optimization.
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