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Fig. 4 | Journal of Cheminformatics

Fig. 4

From: Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization

Fig. 4

Distributions of the atomization energies (in hartree) and electronic energies (gap, HOMO and LUMO, in eV). The black straight lines represent the OD9_0 dataset (QM9UPC9). The new generated compounds OD9_1 are represented by the blue dotted lines for the step 2 or the red dashed lines for the step 3 of the workflow

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