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20242026
most citedExploring the design space of machine-learning models for quantum chemistry with a fully differentiable framework

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physics.comp-ph2024★ 4 cited

Introducing GPU-acceleration into the Python-based Simulations of Chemistry Framework

Rui Li, Qiming Sun, Xing Zhang +1

We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electro…