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