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📢Out now! @kulikgroup.bsky.social and colleagues introduce targeted benchmarks to probe chemical and structural novelty in generated transition state prediction. www.nature.com/articles/s43... #chemsky 🔓 rdcu.be/fzJeu
nature.comRobust generative transition-state models for unseen chemistry - Nature Computational ScienceAddressing generalization limits in machine learning models for chemical reactions, this work introduces a pretraining scheme that enables accurate predictions for unseen chemistry and expands computa...
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