Fig. 4: The predictive score ranking of CCGNet for the independent test sets of the four APIs. | Nature Communications

Fig. 4: The predictive score ranking of CCGNet for the independent test sets of the four APIs.

From: Coupling complementary strategy to flexible graph neural network for quick discovery of coformer in diverse co-crystal materials

Fig. 4

a Coformers of nicotinamide. b Coformers of carbamazepine. c Coformers of paracetamol. d Coformers of indomethacin. The scores are listed from high to low. The coformer of the positive sample is labeled as the CSD refcode while the negative sample is named in terms of PubChem Compound ID. Green background denotes true positive sample while red background represents true negative sample. The green and red ticks denote the correct prediction and the wrong prediction, respectively.

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