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  1. PAYN PAYN Public

    PAYN: Positivity is All You Need: Framework for augmentation of reliable negatives from biased organic datasets.

    Python 2 1

  2. gpuma gpuma Public

    Minimalistic geometry optimizer for molecules using the UMA MLIP models. Allows for single structure and batch optimization, both sequential and in parallel batches on GPUs.

    Python 1

  3. InvEnT InvEnT Public

    Forked from le-schlo/InvEnT

    Inverse photocatalyst design

    Python

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