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Designing Machine Learning Surrogates using Outputs of Molecular Dynamics Simulations as Soft Labels
We recently introduced machine learning surrogates for molecular dynamics simulations of soft materials and demonstrated that artificial neural network based regression models can successfully predict the relationships between the input material attributes and the simulation outputs.
ThetA -- fast and robust clustering via a distance parameter
Clustering is a fundamental problem in machine learning where distance-based approaches have dominated the field for many decades.
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