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Fig. 7 | Journal of Cheminformatics

Fig. 7

From: Bayesian optimization for conformer generation

Fig. 7

Effect of doubling the maximum number of energy evaluations: a energy difference; b maximum variation in energy. Note that only molecules with five rotatable bonds are tested. BOA with 100 iterations and 200 iterations are shown in blue and orange respectively. As expected, the energy difference and variation in energy decreases as number of energy valuations increases

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