Build accurate model with small training data and quantum chemistry #memo #from_ChemRxiv

Recently I read the nice article from ChemRxiv.Here is the link ;) The title is ‘Machine Learning Meets Mechanistic Modelling for Accurate Prediction of Experimental Activation Energies’. I don’t have experience there area but I found and read publications which use Mechanistic DFT. The author mentioned that DFT based approach has difficulties to calculate reactionContinue reading “Build accurate model with small training data and quantum chemistry #memo #from_ChemRxiv”

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