Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactions
An Su, Xinqiao Wang, Ling Wang, Chengyun Zhang, Yejian Wu, Xinyi Wu, Qingjie Zhao, Hongliang Duan
Abstract
We reproduce the human invention of the Chan–Lam reaction by predicting “unseen” reactions with “zero-shot reaction prediction”. We also mimics the later stage of the history of this reaction via “one-shot/few-shot reaction prediction” approaches.
Topics & Concepts
Coupling reactionTransformerShot (pellet)ChemistryReaction rateChemical reactionArtificial intelligenceBiological systemComputer sciencePhysicsOrganic chemistryQuantum mechanicsVoltageBiologyCatalysisMachine Learning in Materials ScienceTopic ModelingMachine Learning in Bioinformatics