Comparing search algorithms on the retrosynthesis problem
Abstract: In this article we try different algorithms, namely Nested Monte Carlo Search and Greedy Best First Search, on AstraZeneca's open source retrosynthetic tool: AiZynthFinder. We compare these algorithms to AiZynthFinder's base Monte Carlo Tree Search on a benchmark selected from the PubChem database and by Bayer's chemists. We show that both Nested Monte Carlo Search and Greedy Best First Search outperform AstraZeneca's Monte Carlo Tree Search, with a slight advantage for Nested Monte Carlo Search while experimenting on a playout heuristic. We also show how the search algorithms are bounded by the quality of the policy network, in order to improve our results the next step is to improve the policy network.
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Bibliographic citation
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Comparing search algorithms on the retrosynthesis problem ; day:12 ; month:06 ; year:2024 ; extent:12
Molecular informatics ; (12.06.2024) (gesamt 12)
- Creator
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Roucairol, Milo
Cazenave, Tristan
- DOI
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10.1002/minf.202300259
- URN
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urn:nbn:de:101:1-2406131407426.801440321574
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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14.08.2025, 10:59 AM CEST
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Associated
- Roucairol, Milo
- Cazenave, Tristan
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