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Fig. 1 | Journal of Cheminformatics

Fig. 1

From: COVER: conformational oversampling as data augmentation for molecules

Fig. 1

Histogram of the median RMSD of the generated conformations. The captions of the subplots denote the amount of oversampling done, e.g. 1–16 denotes 1 conformation for the negative class and 16 conformations for the positive class. The upper plots depict the distributions of the active molecules, the lower graphs indicate the distributions for the inactive molecules

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