47 citations · 79 across the 8 of their papers we have counts for
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physics.comp-ph2024★ 31 cited
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…
physics.comp-ph2024
Combining transition path sampling with data-driven collective variables through a reactivity-biased shooting algorithm
Jintu Zhang, Odin Zhang, Luigi Bonati +1
Rare event sampling is a central problem in modern computational chemistry research. Among the existing methods, transition path sampling (TPS) can generate unbiased representation…