.png){kind=icon}
.png){kind=icon}
Return
Tango*: Constrained synthesis planning using chemically informed value functions
.png){kind=icon}
OA
AI
DOI：10.1039/D5DD00130G.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
Computer-aided synthesis planning (CASP) has made significant strides in generating retrosynthetic pathways for simple molecules in a non-constrained fashion. Recent work introduces a specialised bidirectional search algorithm with forward and retro expansion to address the starting material-constrained synthesis problem; allowing CASP systems to provide synthesis pathways from specified starting materials. In this work; we introduce a simple guided search—Tango—which allows solving the starting material-constrained synthesis planning problem using an existing uni-directional search algorithm; Retro*. We show that by optimising a single hyperparameter; Tango* outperforms existing methods in terms of efficiency and solve rate. We also highlight the effectiveness of our computed node cost function in steering synthesis pathways.
Keywords:
Computer-aided synthesis planning
retrosynthetic analysis
constrained synthesis
guided search
node cost function
Journal
IF:
5.6
Papers:
971
Citations:
1.7K
Organization
No organization information available