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The use of chemical similarity thresholds allowed us to also identify cases in which the language model nominated a structure closely related to the ground truth (for instance, where the correct scaffold of the held-out metabolite was predicted, but a single functional group was misplaced)

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Researchers should comply with local rules and institutional guidelines before procurement

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Rare side effect: Not known

Masella, R., Di Benedetto, R., Var, R., Filesi, C