Toxicity (Tox21 mean ROC-AUC)

Overview

Twelve Tox21 in-vitro toxicity assays (nuclear receptor and stress response pathways) from SMILES, on the OGB scaffold split of MoleculeNet Tox21: mean ROC-AUC over the assays, each scored on the molecules it measured, 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.