An optimized deep convolutional neural network for yield prediction of Buchwald-Hartwig amination

Nowadays deep convolutional neural networks (DCNN) have been made great achievements in the engineering fields of computer vision and natural language processing, but its application in chemical reactions remains limited. Herein, an effective DCNN model has been proposed and exemplarily applied to yield prediction of Buchwald-Hartwig amination on the basis of the characteristics of chemical datasets. By designing a pooling-free network framework...