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Table 5 The percentage of valid molecules among all the generated molecules on the test set

From: Molecular optimization by capturing chemist’s intuition using deep neural networks

  HierG2G (%) Seq2Seq (%) Transformer (%)
Test-Original 99.98 95.00 98.50
Test-Molecule 99.98 94.60 98.25
Test-Property 99.99 95.54 98.55