Clinical toxicity (ClinTox mean ROC-AUC)

Overview

Clinical-trial toxicity and FDA approval of drugs and drug candidates from SMILES, on the OGB scaffold split of MoleculeNet ClinTox with an enriched test set: mean ROC-AUC over the two tasks, for a logistic probe on frozen embeddings and for models trained from scratch.

Leaderboard

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