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Stochastic Optimal Control for Collective Variable Free Sampling of Molecular Transition Paths.
Lars Holdijk
Yuanqi Du
Ferry Hooft
Priyank Jaini
Bernd Ensing
Max Welling
Published in:
NeurIPS (2023)
Keyphrases
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three dimensional
random sampling
shortest path
sample size
sampling strategy
data sets
monte carlo
collective intelligence
case study
drug design
molecular structure