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Found 4 papers, 3 papers with code
Rigid Body Flows for Sampling Molecular Crystal Structures
Normalizing flows (NF) are a class of powerful generative models that have gained popularity in recent years due to their ability to model complex distributions with high flexibility and expressiveness.
Collective Variables for the Study of Crystallization
Enhanced sampling methods can overcome this time scale hurdle.
Soft Condensed Matter
A Unified Approach to Enhanced Sampling
The resulting method is very general and can be used to achieve different types of enhanced sampling.
Computational Physics
Rethinking Metadynamics
Metadynamics is an enhanced sampling method of great popularity, based on the on-the-fly construction of a bias potential that is function of a selected number of collective variables.
Computational Physics
