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  1. theochem/grid theochem/grid Public

    Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

    Python 70 28

  2. theochem/cuGBasis theochem/cuGBasis Public

    High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

    Cuda 11 4

  3. theochem/BFit theochem/BFit Public

    Fit a convex sum of positive basis functions to any probability distribution

    Python 6 4

  4. theochem/Selector theochem/Selector Public

    Python library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.

    Jupyter Notebook 28 22

  5. theochem/procrustes theochem/procrustes Public

    Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

    Python 127 25

  6. meta-pytorch/torchrec meta-pytorch/torchrec Public

    Pytorch domain library for recommendation systems

    Python 2.4k 587