71 citations · 177 across the 12 of their papers we have counts for
4 papers · 1 filter
Everything everywhere all at once: a probability-based enhanced sampling approach to rare events
Enrico Trizio, Peilin Kang, Michele Parrinello
The problem of studying rare events is central to many areas of computer simulations. In a recent paper [Kang, P., et al., Nat. Comput. Sci. 4, 451-460, 2024], we have shown that a…
Descriptors-free Collective Variables From Geometric Graph Neural Networks
Jintu Zhang, Luigi Bonati, Enrico Trizio +4
Enhanced sampling simulations make the computational study of rare events feasible. A large family of such methods crucially depends on the definition of some collective variables…
From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach
Timothée Devergne, Vladimir Kostic, Michele Parrinello +1
We investigate learning the eigenfunctions of evolution operators for time-reversal invariant stochastic processes, a prime example being the Langevin equation used in molecular dy…
Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble
Peilin Kang, Enrico Trizio, Michele Parrinello
Determining the kinetic bottlenecks that make transitions between metastable states difficult is key to understanding important physical problems like crystallization, chemical rea…