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From simulation data to conformational ensembles: Structure and dynamics-based methods.
Wilhelm Huisinga
Christoph Best
Rainer Roitzsch
Christof Schütte
Frank Cordes
Published in:
J. Comput. Chem. (1999)
Keyphrases
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simulation data
significant improvement
preprocessing
neural network
computational cost
data analysis
semi supervised
graphical models
data mining techniques
theoretical analysis
benchmark datasets
machine learning methods