Retrosynthetic Planning with Dual Value Networks

1 code implementation • 31 Jan 2023 • Guoqing Liu, Di Xue, Shufang Xie, Yingce Xia, Austin Tripp, Krzysztof Maziarz, Marwin Segler, Tao Qin, Zongzhang Zhang, Tie-Yan Liu

Retrosynthesis, which aims to find a route to synthesize a target molecule from commercially available starting materials, is a critical task in drug discovery and materials design.

Drug Discovery Multi-step retrosynthesis +2