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arXiv · 2510.25773

Latent Spaces for Langevin Dynamics

Andy Bruce·Alexander Aghili·Razvan Marinescu·Daniel Sabo
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Abstract

In the field of machine learning coarse-grained potentials in molecular dynamics, many propagators require that the effective Hamiltonian is quadratic in momentum, thus limiting the family of coarse-graining functions. In this paper, we derive a general family of coarse-graining embedding functions for which Langevin dynamics samples correctly. These equations have significant implications for molecular simulations and pave the way for Langevin dynamics on non-geometric coarse-graining representations, such as those provided by principal components of component analysis or latent embeddings of molecules obtained from neural networks.

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Andy Bruce, Alexander Aghili, Razvan Marinescu, Daniel Sabo. 2025-10-23. Latent Spaces for Langevin Dynamics. https://arxiv.org/abs/2510.25773

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