An ApplicabilityDomain object may be attached to a QSPRDataset. Then during the dataset preparation, the applicability domain can be fit on the training set to identify or remove outliers from the test set. Furthermore, the ApplicabilityDomain object can be attached to a model and fit on the whole dataset. In production mode, when predicting from SMILES the model will return whether this compound is within the applicability domain of the trained model.