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Designing Machine Learning Surrogates using Outputs of Molecular Dynamics Simulations as Soft Labels.
J. C. S. Kadupitiya
Nasim Anousheh
Vikram Jadhao
Published in:
CoRR (2021)
Keyphrases
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machine learning
molecular dynamics simulations
molecular dynamics
learning algorithm
semi supervised learning
machine learning methods
active learning
supervised learning
data analysis
pairwise
multi label
data mining
image sequences
data streams
training set
statistical methods