RetroGraph: Retrosynthetic Planning with Graph Search. (arXiv:2206.11477v1 [cs.AI])

Web: http://arxiv.org/abs/2206.11477

Retrosynthetic planning, which aims to find a reaction pathway to synthesize
a target molecule, plays an important role in chemistry and drug discovery.
This task is usually modeled as a search problem. Recently, data-driven methods
have attracted many research interests and shown promising results for
retrosynthetic planning. We observe that the same intermediate molecules are
visited many times in the searching process, and they are usually independently
treated in previous tree-based methods (e.g., AND-OR tree search, Monte Carlo
tree search). …

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