2 papers
cs.LG2024
A high-accuracy multi-model mixing retrosynthetic method
Shang Xiang, Lin Yao, Zhen Wang +4
The field of computer-aided synthesis planning (CASP) has seen rapid advancements in recent years, achieving significant progress across various algorithmic benchmarks. However, ch…
cs.LG2023
Node-Aligned Graph-to-Graph (NAG2G): Elevating Template-Free Deep Learning Approaches in Single-Step Retrosynthesis
Lin Yao, Wentao Guo, Zhen Wang +3
Single-step retrosynthesis (SSR) in organic chemistry is increasingly benefiting from deep learning (DL) techniques in computer-aided synthesis design. While template-free DL model…