Tango*: Constrained synthesis planning using chemically informed value functions

• URL: http://arxiv.org/abs/2412.03424v1
• Date: Wed, 04 Dec 2024 16:14:02 GMT
• Title: Tango*: Constrained synthesis planning using chemically informed value functions
• Authors: Daniel Armstrong, Zlatko Joncev, Jeff Guo, Philippe Schwaller,
• Abstract summary: We introduce a simple guided search which allows solving the starting material-constrained synthesis planning problem. We find the Tango* cost function catalyses strong improvements for the bidirectional DESP methods. Our method achieves lower wall clock times while proposing synthetic routes of similar length, a common metric for route quality.
• Score: 1.6787839854263589
• License:
• Abstract: 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, such as waste products or renewable feed-stocks. In this work, we introduce a simple guided search 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 find the Tango* cost function catalyses strong improvements for the bidirectional DESP methods. Our method also achieves lower wall clock times while proposing synthetic routes of similar length, a common metric for route quality. Finally, we highlight potential reasons for the strong performance of Tango over neural guided search methods

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