NetKet 3: Machine Learning Toolbox for Many-Body Quantum Systems

Filippo Vicentini, Damian Hofmann, Attila Szabo, Dian Wu, Christopher Roth, Clemens Giuliani, Gabriel Pescia, Jannes Nys, Vladimir Vargas-Calderon, Nikita Astrakhantsev, Giuseppe Carleo
Institute of Physics, Ecole Polytechnique Federale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
arXiv:2112.10526 [quant-ph], (20 Dec 2021)


   title={NetKet 3: Machine Learning Toolbox for Many-Body Quantum Systems},

   author={Filippo Vicentini and Damian Hofmann and Attila Szabó and Dian Wu and Christopher Roth and Clemens Giuliani and Gabriel Pescia and Jannes Nys and Vladimir Vargas-Calderon and Nikita Astrakhantsev and Giuseppe Carleo},






We introduce version 3 of NetKet, the machine learning toolbox for many-body quantum physics. NetKet is built around neural-network quantum states and provides efficient algorithms for their evaluation and optimization. This new version is built on top of JAX, a differentiable programming and accelerated linear algebra framework for the Python programming language. The most significant new feature is the possibility to define arbitrary neural network ansätze in pure Python code using the concise notation of machine-learning frameworks, which allows for just-in-time compilation as well as the implicit generation of gradients thanks to automatic differentiation. NetKet 3 also comes with support for GPU and TPU accelerators, advanced support for discrete symmetry groups, chunking to scale up to thousands of degrees of freedom, drivers for quantum dynamics applications, and improved modularity, allowing users to use only parts of the toolbox as a foundation for their own code.
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