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bayesian optimization 1chemical informatics 1drug discovery 1generative models 1large language models 1molecular optimization 1reaction classification 1rule generation 1sample efficiency 1synthetic planning 1

From the 2 of 42 linked papers with an AI index.

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20242026
most citedHumanity's Last Exam

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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…