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1. pytorch/pytorch pytorch/pytorch Public

   Tensors and Dynamic neural networks in Python with strong GPU acceleration

   Python 95.5k 26.1k

2. psi4/psi4 psi4/psi4 Public

   Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

   C++ 1.1k 474

3. xtensor-stack/xtensor xtensor-stack/xtensor Public

   C++ tensors with broadcasting and lazy computing

   C++ 3.7k 430

4. psi4/psi4numpy psi4/psi4numpy Public

   Combining Psi4 and Numpy for education and development.

   Jupyter Notebook 380 168