2 papers
cs.LG2025
Copy-Augmented Representation for Structure Invariant Template-Free Retrosynthesis
Jiaxi Zhuang, Yu Zhang, Aimin Zhou +1
Retrosynthesis prediction is fundamental to drug discovery and chemical synthesis, requiring the identification of reactants that can produce a target molecule. Current template-fr…
cs.LG2025
ConfRetro: a 3D-aware template-free method for enhancing retrosynthesis via molecular conformer information
Jiaxi Zhuang, Yu Zhang, Yan Zhang +2
Motivation: Retrosynthesis plays a crucial role in organic synthesis and drug discovery, focusing on identifying a set of reactants capable of synthesizing a target product molecul…