Data Set with 134 Kilo Molecules By Pavlo Dral Posted on November 17, 2014 Posted in Machine Learning in Chemistry, News No Comments If you need really huge data set to test your methods, then our data set with 133,885 species is one of the best choices. You can download it in figshare. Tagged with: B3LYP, database, DFT, G4, G4MP2, Sci. Data