Abstract: Method(s), apparatus and system(s) are provided for designing a compound exhibiting one or more desired property(ies) using a machine learning (ML) technique. This may be achieved by generating a second compound using the ML technique to modify a first compound based on the desired property(ies) and a set of rules for modifying compounds; scoring the second compound based on the desired property(ies); determining whether to repeat the generating step based on the scoring; and updating the ML technique based on the scoring prior to repeating the generating step.

Abstract: Method(s), apparatus, and computer-implemented method(s) are provided for training a machine learning (ML) technique to generate a property model for predicting whether a compound has a particular property. An iterative procedure/feedback loop may be performed for generating the property model, the procedure including: generating a prediction result list for a plurality of compounds and their association with the particular property based on the property model; validating the property model based on compounds from the prediction result list having an association with the particular property; and updating the property model based on the property model validation. The procedure/loop may be repeated using the updated property model until it is determined the property model has been validly trained.

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.