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Enhanced sampling of robust molecular datasets with uncertainty-based collective variables.
Aik Rui Tan
Johannes C. B. Dietschreit
Rafael Gómez-Bombarelli
Published in:
CoRR (2024)
Keyphrases
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sampling methods
conditional probabilities
robust optimization
database
three dimensional
social networks
active learning
graphical models
benchmark datasets
probabilistic model
computationally efficient
random variables
synthetic datasets
robust estimation
sampling algorithm