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

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.

Source: ScienceNOW - November 15, 2018 Category: Science Authors: Estrada, J. G., Ahneman, D. T., Sheridan, R. P., Dreher, S. D., Doyle, A. G. Tags: Chemistry, Computers, Mathematics t-comment Source Type: news