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Single-step retrosynthesis aims to predict a set of reactions that lead to the creation of a target molecule, which is a crucial task in molecular discovery.
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B. Chen, C. Li, H. Dai, L. Song, Retro*: learning retrosynthetic planning with neural guided A* search, in: International Conference on Machine Learning, PMLR, 2020, pp. 1608–1616
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2025
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