CNN-based two-branch multi-scale feature extraction network for retrosynthesis prediction.
Journal:
BMC bioinformatics
Published Date:
Sep 2, 2022
Abstract
BACKGROUND: Retrosynthesis prediction is the task of deducing reactants from reaction products, which is of great importance for designing the synthesis routes of the target products. The product molecules are generally represented with some descriptors such as simplified molecular input line entry specification (SMILES) or molecular fingerprints in order to build the prediction models. However, most of the existing models utilize only one molecular descriptor and simply consider the molecular descriptors in a whole rather than further mining multi-scale features, which cannot fully and finely utilizes molecules and molecular descriptors features.