Science Advances

Supplementary Materials

Extraction of organic chemistry grammar from unsupervised learning of chemical reactions

Philippe Schwaller, Benjamin Hoover, Jean-Louis Reymond, Hendrik Strobelt, Teodoro Laino

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The PDF file includes:

  • Detailed evaluation
  • Confidence score
  • Hyperparameters and model selection
  • Visualization of self-attention
  • Figs. S1 to S8
  • Tables S1 and S2
  • Legend for common patent reaction templates

Other Supplementary Material for this manuscript includes the following:

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