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Analysis of Training and Seed Bias in Small Molecules Generated with a Conditional Graph-Based Variational Autoencoder─Insights for Practical AI-Driven Molecule Generation.

Seung-gu KangJoseph A. MorroneJeffrey K. WeberWendy D. Cornell
Published in: J. Chem. Inf. Model. (2022)
Keyphrases
  • small number
  • expert systems
  • generation process
  • generation method
  • data sets
  • real world
  • data analysis
  • training set
  • statistical analysis