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physics.chem-ph2024★ 12 cited
Selecting High-Dimensional Representations of Physical Systems by Reweighted Diffusion Maps
Jakub Rydzewski
Constructing reduced representations of high-dimensional systems is a fundamental problem in physical chemistry. Many unsupervised machine learning methods can automatically find s…
physics.chem-ph2024★ 21 cited
Spectral Map: Embedding Slow Kinetics in Collective Variables
Jakub Rydzewski
The dynamics of physical systems that require high-dimensional representation can often be captured in a few meaningful degrees of freedom called collective variables (CVs). Howeve…