DESP: Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search
This repository contains code for DESP (Double-Ended Synthesis Planning), which applies goal-constrained bidirectional search to computer-aided synthesis planning. DESP is designed to propose a synthesis plan towards a given target molecule under the user-specified constraint of using one or more specific starting materials. Read more about the algorithm in our preprint.
Publications
Yu, K.; Roh, J.; Li, Z.; Gao, W.; Wang, R.; Coley, C. W. Double-ended synthesis planning with goal-constrained bidirectional search. Adv. Neural Inf. Process. Syst. (NeurIPS) 2025, 112919–112949. https://nips.cc/virtual/2024/poster/95604