Fig. 4: Extrapolative tests of MT-GNN. | Nature Synthesis

Fig. 4: Extrapolative tests of MT-GNN.

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

Fig. 4

a, Experimental test data and prediction accuracy by MT-GNN, RF and single-task GNN. b, Visualization of the encoding space of MT-GNN, RF and single-task GNN using PCA. c, Quantitative distance between data points along the principal component. d, An additional extrapolative test containing N-substituted indoles as substrates by the MT-GNN model.

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