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Papers

Please cite the QMLearn papers that match the models you use.

• 2-RDM learning: J. A. Martinez B, B. Rana, X. Shao, K. Pernal, M. Pavanello, Machine learning the two-electron reduced density matrix in molecules and condensed phases, arXiv:2603.06882 (2026). arxiv.org/abs/2603.06882
• 1-RDM at SCF thresholds: B. Rana, N. Viot, J. A. Martinez B, X. Shao, P. Ramos, M. Pavanello, Learning the One-Electron Reduced Density Matrix at SCF Convergence Thresholds, J. Chem. Theory Comput. 21, 12652–12663 (2025). doi:10.1021/acs.jctc.5c01564 · ACS page
• 1-RDM electronic structure: X. Shao, L. Paetow, M. E. Tuckerman, M. Pavanello, Machine learning electronic structure methods based on the one-electron reduced density matrix, Nat. Commun. 14, 6281 (2023). doi:10.1038/s41467-023-41953-9