4 datasets found

The MoleculeNet dataset is a collection of molecular property prediction tasks. It contains 17 datasets, each with a different type of molecular graph.

The Quantum Chemistry dataset contains 7165 molecules. Each molecule is represented by the Coulomb (energy) matrix and its atomization energy.

The dataset used in the paper is the ZINC dataset, which is a large dataset of molecules.

A dataset of small molecules for benchmarking molecule generation methods. The dataset consists of fingerprints of the molecules, and the goal is to predict the original...