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To evaluate the predictive power of multi-task learning with respect to novel targets, we performed a leave-one-sequence-out validation, which puts aside the data of a certain target for external testing while using the data of the remaining targets for training.
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The 2D model developed gave good correlation coefficient (r2) of 0.8498, and r2 for external test set (pred_r2) 0.7932 was developed by GA-PLS with the descriptors such as Hydrogen count, SsssCHcount, and SdsCHE-index.
For external test points, the pressure-time curves reached their peaks when the combustion reactions ended, and then dropped below zero due to the dissipation of energy and the low density of the burned gas.
After merging compounds from the two sets it was observed that Random Forest was better in classifying compounds and for external test sets gave more accurate results than for the other two set (Tables 3 and 4).
The results of the mapping of external test sets for three types of activities are demonstrated in Figure 4.
Mapping of external test set for s-GTM is performed using the same procedure as for GTM, and the corresponding results are demonstrated in Figure 6.
To reduce the risk of overfitting and to avoid overestimating the generalization accuracy, the process under development uses multiple re-sampling of external test sets, for which no selection of methods or parameters has been done.
He also called for a return to external testing for tests taken at the age of seven.
The resulted models showed satisfactory prediction ability, with the average absolute error for the external test set being 2.506 K for the MLR model and 2.537 K for the MNR model, respectively, both of which were within the range of the experimental error of FP measurements.
The best model was obtained with support vector machine approach and has Matthews Correlation Coefficient of 0.82 for the external test set, which was further employed for the virtual screening of Maybridge small compound database.
We labeled the known associations as true positives within the whole set generated by our model and calculated the area under the ROC curve for the external tests (AUROCs were 0.70 and 0.71 for the Kuhn and DART tests respectively).
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com