• Corpus ID: 235436086

Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction

  title={Non-Autoregressive Electron Redistribution Modeling for Reaction Prediction},
  author={Hangrui Bi and Hengyi Wang and Chence Shi and Connor W. Coley and Jian Tang and Hongyu Guo},
Reliably predicting the products of chemical reactions presents a fundamental challenge in synthetic chemistry. Existing machine learning approaches typically produce a reaction product by sequentially forming its subparts or intermediate molecules. Such autoregressive methods, however, not only require a pre-defined order for the incremental construction but preclude the use of parallel decoding for efficient computation. To address these issues, we devise a non-autoregressive learning… 

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