Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis

1 code implementation • 27 Sep 2023 • Lin Yao, Wentao Guo, Zhen Wang, Shang Xiang, Wentan Liu, Guolin Ke

Single-step retrosynthesis (SSR) in organic chemistry is increasingly benefiting from deep learning (DL) techniques in computer-aided synthesis design.

Benchmarking Graph Generation +2