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chemical informatics 1large language models 1reaction classification 1rule generation 1synthetic planning 1

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20242026
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cs.CE2024

Tango*: Constrained synthesis planning using chemically informed value functions

Daniel Armstrong, Zlatko Joncev, Jeff Guo +1

Computer-aided synthesis planning (CASP) has made significant strides in generating retrosynthetic pathways for simple molecules in a non-constrained fashion. Recent work introduce…