Fig. 2: Generation and comparison of databases. | Communications Chemistry

Fig. 2: Generation and comparison of databases.

From: Transfer learning from custom-tailored virtual molecular databases to real-world organic photosensitizers for catalytic activity prediction

Fig. 2

a Rules for the construction of databases. Molecules in Database A were generated by systematically combining donor (D), bridge (B), and acceptor (A) fragments at predetermined positions. Databases B, C, and D were created with an in-house molecular generator. b Chemical space representation of each database, derived from the UMAP dimensionality reduction on Morgan fingerprint. c Molecular-weight distributions across each database.

Back to article page