Shortlist selection model for active learning

Abstract

Method(s) and apparatus are provided for generating a selection model based on a machine learning (ML) technique, the selection model for selecting a shortlist of compounds requiring validation with a particular property. An iterative procedure or feedback loop for generating the selection model may include: receiving a prediction result list output from a property model for predicting whether a plurality of compounds are associated with a particular property and an property model score; retraining the selection model based on the property model score and/or the prediction result list; selecting a shortlist of compounds using the retrained selection model from the plurality of compounds associated with the prediction result list; sending the selected shortlist of compounds for validation with the particular property, where another ML technique is used to update the property model based on the validation; repeating the receiving and retraining of the selection model until determining the selection model has been validly trained.