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Fig. 9 | Journal of Cheminformatics

Fig. 9

From: EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation

Fig. 9

Best five solutions for LUMO (up) and HOMO (down). For both properties, the first line corresponds to best values in QM9\(\cup\)PC9 after removing zwitterions and radicals (a, d). The second line corresponds to the EvoMol experiment without any synthesizability constraint (b, e), and the last line corresponds to the joint optimisation with the CLscore constraint (c, f). The values of the properties (HOMO or LUMO [CLscore]) are reported under the molecules

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