Pinned Loading
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theochem/grid
theochem/grid PublicPython library for numerical integration, interpolation, and differentiation on (molecular) grids.
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theochem/cuGBasis
theochem/cuGBasis PublicHigh performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.
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theochem/BFit
theochem/BFit PublicFit a convex sum of positive basis functions to any probability distribution
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theochem/Selector
theochem/Selector PublicPython library for selecting diverse data subsets for machine-learning. Webserver: https://huggingface.co/spaces/QCDevs/Selector.
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theochem/procrustes
theochem/procrustes PublicPython library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.
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meta-pytorch/torchrec
meta-pytorch/torchrec PublicPytorch domain library for recommendation systems
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