Fig. 5: Model generation performance using different sampling schema on four datasets. | Communications Chemistry

Fig. 5: Model generation performance using different sampling schema on four datasets.

From: Reaction-conditioned generative model for catalyst design and optimization with CatDRX

Fig. 5

Validity (Task) is measured differently based on the specific criteria defined for each dataset. IntDiv means internal diversity. SNN means similarity to a nearest neighbor. a Suzuki-Miyaura (SM) (Random) dataset. b Lewis acid-mediated Suzuki-Miyaura (L-SM) dataset. c C-C cross-coupling (CC) dataset. d Asymmetric Pictet-Spengler (PS) dataset.

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