Abstract: Purpose The purpose of Au38Q MBTR-K3 is to test the scalability of a machine learning regression model when the number of observations and the number of features change. Background The Au38Q MBTR-K3 was created from a trajectory file regarding the density functional theory simulation of Au38Q hybrid nanoparticle performed by Juarez-Mosqueda et al. in their paper Ab initio molecular dynamics studies of Au38(SR)24 isomers under heating using the MBTR descriptor by Himanen et al. as presented in paper DScribe: Library of descriptors for machine le...
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