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Large-Scale Pretraining Improves Sample Efficiency of Active Learning-Based Virtual Screening.

Zhonglin CaoSimone SciabolaYe Wang
Published in: J. Chem. Inf. Model. (2024)
Keyphrases
  • active learning
  • virtual screening
  • semi supervised
  • real world
  • chemical structures
  • binding sites
  • decision trees
  • training set
  • gene expression
  • drug discovery
  • similarity searching