Table 1 Evaluation of molecular validity.

From: A pocket-based 3D molecule generative model fueled by experimental electron density

  1. 10,000 molecules each were generated by our model and the benchmark model for each target; aBM refers to a model27 reported in NeurIPS 2021 and used as the benchmark here; bReference compounds (Supporting information Table S1); Regarding the color scheme: all the values of reference compounds have their cells colored yellow. For generated molecules, if their values are better than or equal to that of the reference, then their cells are colored green; otherwise, their cells are colored red. Specifically, for QED, higher values are better; for SAS, lower values are better.
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