Many scientific and machine learning systems, from molecular dynamics to diffusion models and beyond, are governed by stochastic dynamics with low-dimensional structure, evolving on slow timescales. However, target trajectories, used to identify and interpret such dynamics, are often inaccessible: only biased or static...
Vladimir R. Kostic, Karim Lounici, Hélène Halconruy et al.· 0 citations
A committor-based method that promotes frequent transitions between the metastable states of the system and allows extensive sampling of the process transition state ensemble and highlights the advantages of a graph-based approach in describing the role of solvent molecules in systems, such as ion pair dissociation or...
Peilin Kang, Jin-Tu Zhang, Enrico Trizio et al.· Journal of Chemical Theory a...· 7 citations
Recent developments in ML potentials, ML collective variables, and committor-based sampling are presented as innovative methods that have been able to address some of the current challenges in accuracy, sampling efficiency, and the identification of low-dimensional representations of reaction coordinates.
Rui P. P. Neves, J. Coimbra, Pedro Paiva et al.· Chemical Science· 0 citations
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