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Ab-initio quantum chemistry data
The dataset used in this paper is a collection of ab-initio quantum chemistry data, including electronic structure calculations and molecular properties. -
MUTAG RDF dataset
The dataset used in the paper is the MUTAG RDF dataset, which contains a set of molecular structures and their corresponding properties. -
MoleculeNet
The MoleculeNet dataset is a collection of molecular property prediction tasks. It contains 17 datasets, each with a different type of molecular graph. -
QM9 Dataset
The dataset is used for testing the proposed TopNets architecture on molecular property prediction tasks.