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. Author manuscript; available in PMC: 2023 Mar 28.
Published in final edited form as: J Chem Inf Model. 2022 Mar 10;62(6):1376–1387. doi: 10.1021/acs.jcim.1c01467

Figure 5:

Figure 5:

A alcohol protection reaction with an acetate group. The ground true answer is colored in red. T5Chem failed to predict the exact match, but the proposed predictions are also reasonable despite they are identified as ”wrong predictions”. Similar transformation (reaction class template 112) under the top-2 proposed conditions can be found in training dataset.