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Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction
Hangrui Bi * 1 Hengyi Wang * 1 Chence Shi 2 3 Connor Coley 4 Jian Tang 2 5 6 Hongyu Guo 7
Abstract possible transformations intractable.
Reliably predicting the products of chemical re-
actions presents a fundamental challenge in syn- O O
thetic chemistry. Existing machine learning ap-
proaches typically produce a reaction product by C ...
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