Prediction of Organic Reaction Outcomes Using Machine Learning

Computer assistance in synthesis design has existed for over 40 years, yet retrosynthesis planning software has struggled to achieve widespread adoption. One critical challenge in developing high-quality pathway suggestions is that proposed reaction steps often fail when attempted in the laboratory, despite initially seeming viable. The true measure of success for any synthesis program is whether the predicted outcome matches what is observed experimentally. We report a model framework for anticipating reaction outcomes that combines the traditional use of reaction templates with the flexibility in pattern recognition afforded by neural networks. Using 15 000 experimental reaction records from granted United…

• NS
  National Science Foundation
• DO
  Division of Graduate Education

  Award: 1122374
• AR
  Army Research Office

  Award: W911NF-16-2-0023