Local information entropy functions as a general-purpose collective variable for metadynamics, enabling unsupervised discovery of metastable basins and transition pathways across molecular and condensed-phase systems.
F.et al.Pysages: flexible, advanced sampling methods accelerated with gpus
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Information Entropy is a General-Purpose Collective Variable for Enhanced Sampling
Local information entropy functions as a general-purpose collective variable for metadynamics, enabling unsupervised discovery of metastable basins and transition pathways across molecular and condensed-phase systems.