Predict rates, not yield: ML kinetic maps explain nickel cross-coupling failures
bravo_abad · x · 2026-09-24
A thread on Takenaka et al.'s approach: reactions can fail even when every step is plausible, because of kinetic timing. In nickel cross-coupling, aryl and alkyl partners activate via different pathways; mismatched regimes let side reactions win. Instead of training on yield, they measure activation rates for representative substrates, then use molecular descriptors and ML to predict rates across larger chemical spaces — turning black-box reactions into kinetic maps. Example: one heteroaryl chloride gives 76% yield with a fast alkyl bromide but 11% with the corresponding alkyl chloride.
Related event: ML Maps Kinetics of Nickel-Catalyzed Coupling Instead of Yield(2 posts)→
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