5 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 GDB-17 dataset is systematically generated based on the molecular connectivity graphs and covers a complete and unbiased enumeration of the chemical compound space of small...

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...