Feb. 12, 2024, 5:41 a.m. | Yihong Ma Xiaobao Huang Bozhao Nan Nuno Moniz Xiangliang Zhang Olaf Wiest Nitesh V. Chawla

cs.LG updates on arXiv.org arxiv.org

The yield of a chemical reaction quantifies the percentage of the target product formed in relation to the reactants consumed during the chemical reaction. Accurate yield prediction can guide chemists toward selecting high-yield reactions during synthesis planning, offering valuable insights before dedicating time and resources to wet lab experiments. While recent advancements in yield prediction have led to overall performance improvement across the entire yield range, an open challenge remains in enhancing predictions for high-yield reactions, which are of greater …

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