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Response to Comment on "Predicting reaction performance in C-N cross-coupling using machine learning".

Jesús G EstradaDerek T AhnemanRobert P SheridanSpencer D DreherAbigail G Doyle
Published in: Science (New York, N.Y.) (2018)
We demonstrate that the chemical-feature model described in our original paper is distinguishable from the nongeneralizable models introduced by Chuang and Keiser. Furthermore, the chemical-feature model significantly outperforms these models in out-of-sample predictions, justifying the use of chemical featurization from which machine learning models can extract meaningful patterns in the dataset, as originally described.
Keyphrases
  • machine learning
  • deep learning
  • artificial intelligence
  • big data
  • neural network