5 datasets found

Formats: JSON Tags: molecular properties

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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.

  • QM9

    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...
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