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. 2019 May 24;116(24):11624–11629. doi: 10.1073/pnas.1820657116

Fig. 4.

Fig. 4.

Visualizations of Integrated Gradients attributions. (Top) An example “binder” from the synthetic ADRB2 dataset, correctly predicted as a positive with prediction 0.999. (Bottom) A minor perturbation of the above molecule which should be a negative but gets misclassified as still a positive with prediction 0.995.