3 datasets found

Tags: small molecules

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  • PubChem

    The PubChem database is a comprehensive repository of chemical compounds, with each compound having a unique identifier.

  • rMD17

    The dataset used in this paper is a collection of molecular dynamics trajectories of ten small molecules.

  • MD17 dataset

    The dataset used for benchmarking machine learning force fields (MLFF) and jet tagging.
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