Project description

QMLearn

Quantum Machine Learning by learning one-body reduced density matrices in the AO basis.

QM-Learn code and workflow

Contributors

Xuecheng Shao, Lukas Paetow, Md Rajib Khan Musa, Jessica A. Martinez B. and Michele Pavanello @ PRG at Rutgers University-Newark.
Mark E Tuckerman @ Tuckerman Research Group at NYU

Some info

Code entirely in Python leveraging PySCF and Psi4Numpy for generating GTO integrals and DFT targets. Regressions are carried out with scikit-learn or other ML tools.

Project details

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This version

0.0.1

Aug 21, 2023

0.0.1rc1 pre-release

May 17, 2023

0.0.1rc0 pre-release

Feb 20, 2023

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Uploaded Aug 21, 2023 Source

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Uploaded Aug 21, 2023 Python 3

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