Key features overviewΒΆ

  • Numerical representation of chemistry using the Signatures molecular descriptor [1-3]
  • Transductive Conformal Prediction (TCP) for mondrian binary classification using LibLinear (LibSVM to be added)
  • Aggregated Inductive Conformal Prediction (ACP) according to [4] for regression using LibSVM and LibLinear
  • Cross-conformal Prediction (CCP) according to [8] for regression using LibSVM and LibLinear
  • Significant Signature calculation and feature highlighting according to the Gradient method described in [5]
  • Grid Search and cross-validation for parameter tuning, otherwise using default values according to [6]