Retrosynthesis prediction enhanced by in-silico reaction data augmentation

no code implementations • 31 Jan 2024 • Xu Zhang, Yiming Mo, Wenguan Wang, Yi Yang

As a response, we exploit easy-to-access unpaired data (i. e., one component of product-reactant(s) pair) for generating in-silico paired data to facilitate model training.

Data Augmentation Retrosynthesis