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Mind the Retrosynthesis Gap: Bridging the divide between Single-step and Multi-step Retrosynthesis Prediction.

Alan Kai HassenPaula Torren-PeraireSamuel GenhedenJonas VerhoevenMike PreussIgor V. Tetko
Published in: CoRR (2022)
Keyphrases
  • single step
  • multi step
  • lower bounding
  • artificial intelligence
  • prediction accuracy
  • knn
  • k nearest neighbor
  • semi supervised
  • tumor classification
  • distance computation
  • data sets
  • machine learning
  • cognitive science