Figure 3

Performance in structure-property modelling. Performance, comparison, and analysis of the proposed method in structure-property modelling. In (a) – (c), permeation of each compound is depicted by two adjacent bars with predicted values represented by light-blue bars on the left and measured values represented by the dark maroon bars on the right. The numbers on the X-axis identify each molecule used in the experiment and the Y-axis corresponds to the permeation values, measured in terms of flux-units. (a) Prediction results on the training set in a leave-one-out setting with the proposed method, (b) Prediction results on the training set in a leave-one-out setting with the similarity algorithm [13], (c) Performance of the proposed method on the test set. Figures 3(d) and 3(e) present leave-n-out cross-validated results demonstrating the robustness of the predictive model obtained using the proposed method. The correctness of the assignment of the molecules to the three classes "low permeability", "medium permeability", and "high permeability" is shown in (d), while the distribution of the prediction results in shown in (e).