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Achievement: QuickdrawAchievement: StarstruckAchievement: Pair ExtraordinaireAchievement: Pull Sharkx2Achievement: Arctic Code Vault Contributor
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Pinned

  1. aspuru-guzik-group/selfies aspuru-guzik-group/selfies Public

    Robust representation of semantically constrained graphs, in particular for molecules in chemistry

    Python 623 123

  2. torch-influence torch-influence Public

    A simple PyTorch implementation of influence functions.

    Python 71 10

  3. aspuru-guzik-group/kreed aspuru-guzik-group/kreed Public

    Code for Reflection-Equivariant Diffusion for 3D Structure Determination from Isotopologue Rotational Spectra in Natural Abundance

    Jupyter Notebook 3