Examples of chemically plausible predictions considered to be “wrong” answers. (a) Hydrolysis from varied carboxylic esters to acids; (b) oxidation by different oxidants; (c) protection with diverse protecting groups; (d) C–C bond formation via cross-coupling reactions; (e) SN2 between alkoxides/amines and alkyl halides.
| Reaction ID | Targets | Ground truth | T2T model top-1 predictions |
|---|---|---|---|
| a |
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| b |
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| c |
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| d |
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| e |
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