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    AI for science· 2017

    MoleculeNet: a benchmark for molecular machine learning

    Zhenqin Wu (first author) · 2017 · published 2018

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    DOI 10.1039/c7sc02664aarXiv 1703.00564OpenAlex W2594183968

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    Why it matters

    Standardized molecular prediction datasets, evaluation metrics, and baselines for drug-discovery ML.

    Condensed from the expert lists' notes.

    The record

    First released
    2017 (from arXiv 1703.00564)
    Published
    2018
    Citations
    3,107 citations, as counted by OpenAlex (CC0)
    Named by
    both expert lists
    Score
    0.415 · computed rank 345 · consensus 0.55, must-read 0, citations percentile 0.714 (2010s · science), awards 0, existing lists 0. Method

    Data sources

    Catalogue data from OpenAlex (CC0), Crossref (CC0 metadata; no abstracts are shown), arXiv, and Papers With Code (CC BY-SA 4.0). Each count names its source. See the method.