Aqueous solubility (ESOL RMSE)

Overview

Aqueous solubility (log mol/L) of small molecules from their SMILES, on the OGB scaffold split of MoleculeNet ESOL (Delaney 2004): RMSE of a ridge probe on frozen embeddings, and of models trained from scratch on the same molecules.

Leaderboard

Ranked results, with their source, uncertainty and floors, the protocol and a sample of the data are on the Leaderboard tab.