MoleculeNet

MoleculeNet is a benchmark platform for molecular machine learning, providing standardized datasets and leaderboards for tasks in physical chemistry, biophysics, and physiology. It tracks model performance across various featurization methods, including graph convolutional networks and random forests, for properties like solubility, lipophilicity, and toxicity.

AI named MoleculeNet from January 2026 to September 2026.