Chemical Line Notations for Deep Learning: DeepSMILES and Beyond

ConclusionThe method used to represent molecular structure can have far-reaching effects on the utility and flexibility of machine learning models developed from them. DeepSMILES offers a fascinating first step in the direction of molecular encoding schemes optimized for consumption and generation by neural networks. The field is wide open.

Source: Depth-First - March 19, 2019 Category: Chemistry Authors: Richard L. Apodaca Source Type: blogs