Extended Data Fig. 1: Chemical validity and sampling efficiency of PropMolFlow against five baseline models.
From: PropMolFlow: property-guided molecule generation with geometry-complete flow matching
a, Molecule stability. b, RDKit validity. c, Uniqueness. d, Closed-shell ratio. e, PoseBusters validity. f, Sampling time. The y-axis for sampling time uses a broken scale to expand 0–150 min and compress 150–360 min by a ratio of 5 for visual clarity. Each box plot summarizes the metric values computed for six molecular properties (n = 6) and 10000 sampled molecules. The median is shown as a solid line. The edges of the box correspond to the first and third quartiles, and the whiskers extend to values within 1.5 × interquartile ranges. All individual data points are overlaid as black dots. PropMolFlow results use the top-performing models of each property in the ID tasks for property alignment.
