3 datasets found

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  • SchNet

    The dataset used in this paper is SchNet, which is a dataset of molecular structures.

  • Alanine Dipeptide

    The dataset used in the paper is a set of molecular dynamics simulations with temperature-accelerated molecular dynamics (TAMD) and enhanced sampling methods.

  • QM9 and ZINC datasets

    The QM9 and ZINC datasets are used for molecule generation. The QM9 dataset contains ∼134,000 organic molecules with at most 9 atoms, and the ZINC dataset includes 250,000...