230 citations · 230 across the 1 of their papers we have counts for
2 papers
physics.bio-ph2021
Chasing Collective Variables using Autoencoders and biased trajectories
Zineb Belkacemi, Paraskevi Gkeka, Tony Lelièvre +1
Free energy biasing methods have proven to be powerful tools to accelerate the simulation of important conformational changes of molecules by modifying the sampling measure. Howeve…
physics.comp-ph2020★ 230 cited
Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems
Paraskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani +14
Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as…