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Nature Computational Science
@natcomputsci.nature.com

📢New work from @pschwllr.bsky.social and colleagues introduces a model capable of generalizing to unseen Buchwald–Hartwig chemical space, reducing reaction scouting from weeks to minutes. www.nature.com/articles/s43... #chemsky

nature.comRobust out-of-distribution prediction of Buchwald–Hartwig reactions - Nature Computational ScienceA predictive model capable of generalizing to previously unseen Buchwald–Hartwig chemical space is built to enable rapid, in silico optimization, reducing reaction scouting time from weeks to minutes.
Nature Computational Science
@natcomputsci.nature.com

An accompanying Research Briefing is also available for this paper! www.nature.com/articles/s43... #chemsky 🔓 rdcu.be/fy1vW

nature.comModel-guided data production unlocks reliable reaction predictions - Nature Computational ScienceA newly generated high-throughput experimentation (HTE) dataset is integrated with open-source data to produce a large and high-quality Buchwald–Hartwig reaction dataset for training machine learning ...

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