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Fig. 9 | Journal of Cheminformatics

Fig. 9

From: Graph neural processes for molecules: an evaluation on docking scores and strategies to improve generalization

Fig. 9

Random sampling of observations during meta-training protects from overfitting. Increasing the percentage of points sampled as contexts or targets leads to less unique views of each task and to more effective epochs. This causes overfitting, with memorization of the labels from the train points of the train functions (left, solid lines) and a degradation of performance on the test points of the train functions (left, dashed line) and all points of the test functions (right, solid and dashed lines). Lower NLPD is better

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