Fig. 3: Model performance of MT-GNN. | Nature Synthesis

Fig. 3: Model performance of MT-GNN.

From: Integrating a multitask graph neural network with DFT calculations for site-selectivity prediction of arenes and mechanistic knowledge generation

Fig. 3

a, Prediction comparison of site-selectivity classification (accuracy) and molecular property regression (Pearson correlation coefficient) among various models (MT-GNN, single-task GNN, multitask neural network (NN), RF, KNN and SVM). b, Prediction comparison of site-selectivity accuracy under different data-splitting methods among various models (MT-GNN, single-task GNN, RF, on-the-fly QM-GNN and aGNN3D). The results are the average accuracy, with s.d., of three repetitions. The numbers in parentheses represent the proportion of each specific functionalization type in the collected database.

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