Browsing by Subject "DFT, Gaussian, organic chemistry, machine learning, MolE8, neural networks, kernel ridge regression"

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    • DFT data used in training MolE8 chemical ML models 

      Ermanis, Kristaps; Goodman, Jonathan M. (The University of Nottingham, 2021-11-09)
      =============================================================== Data for paper "MolE8: Finding DFT Potential Energy Surface Minima Values from Force-Field Optimised Organic Molecules with New Machine Learning ...