Citations

Please, if you use any code, try to check if you have cited all literature.

JKCS

When you use any JKCS command, please, cite the following paper that basically introduced JKCS to the world:

Kubečka, J.; Besel, V.; Kurtén, T.; Myllys, N.; Vehkamäki, H. Configurational Sampling of Noncovalent (Atmospheric) Molecular Clusters: Sulfuric Acid and Guanidine. J. Phys. Chem. A 2019, 123, 6022–6033. https://doi.org/10.1021/acs.jpca.9b03853

@article{kubecka19,
  author = {J. Kube{\v c}ka and V. Besel and T. Kurt{\'e}n and N. Myllys and H. Vehkam{\"a}ki},
  title = {Configurational Sampling of Noncovalent (Atmospheric) Molecular Clusters: Sulfuric Acid and Guanidine},
  journal = {J. Phys. Chem. A},
  year = {2019},
  volume = {123},
  pages = {6022--6033},
  doi = {https://doi.org/10.1021/acs.jpca.9b03853},
}

JKQC

JKQC come together with our first machine learning methods, hence please cite:

Kubečka, J.; Christiansen, A. S.; Rasmussen, F. R.; Elm, J. Quantum Machine Learning Approach for Studying Atmospheric Cluster Formation. Environ. Sci. Technol. Lett. 2022, 9(3), 239–244.

@article{kubecka22,
  author = {J. Kube{\v c}ka and A. S. Christensen and F. R. Rasmussen and J. Elm},
  title = {Quantum Machine Learning Approach for Studying Atmospheric Cluster Formation},
  journal = {Environ. Sci. Technol. Lett.},
  year = {2022},
  volume = {9},
  pages = {239--244},
  number = {3},
  doi = {https://doi.org/10.1021/acs.estlett.1c00997},
}

JKML

When you use JKML, please cite:

Kubečka, J.; Christiansen, A. S.; Rasmussen, F. R.; Elm, J. Quantum Machine Learning Approach for Studying Atmospheric Cluster Formation. Environ. Sci. Technol. Lett. 2022, 9(3), 239–244.

@article{kubecka22,
  author = {J. Kube{\v c}ka and A. S. Christensen and F. R. Rasmussen and J. Elm},
  title = {Quantum Machine Learning Approach for Studying Atmospheric Cluster Formation},
  journal = {Environ. Sci. Technol. Lett.},
  year = {2022},
  volume = {9},
  pages = {239--244},
  number = {3},
  doi = {https://doi.org/10.1021/acs.estlett.1c00997},
}

QML

If you use kernel ridge regression (KRR) with the FCHL19 molecular representation, cite also the following:

Christensen, A. S.; Faber, F. A.; Huang, B.; Bratholm, L. A.; Tkatchenko, A.; Muller, K. R.; von Lilienfeld, O. A. QML: A Python Toolkit for Quantum Machine Learning. 2017; https://github.com/qmlcode/qml (accessed February 7, 2023).

Christensen, A. S.; Bratholm, L. A.; Faber, F. A.; von Lilienfeld, O. A. FCHL Revisited: Faster and More Accurate Quantum Machine Learning. J. Chem. Phys. 2020, 152, 044107.

@misc{qml,
  author = {A. S. Christensen and F. A. Faber and B. Huang and L. A. Bratholm and A. Tkatchenko and K. R. Muller and O. A. von Lilienfeld},
  title = {{QML}: {A} {P}ython Toolkit for Quantum Machine Learning},
  year = {2017},
  note = {\url{https://github.com/qmlcode/qml} (accessed February 7, 2023)}
}
@article{christensen20,
  author = {A. S. Christensen and L. A. Bratholm and F. A. Faber and O. A. {von Lilienfeld}},
  title = {{FCHL} Revisited: {F}aster and More Accurate Quantum Machine Learning},
  journal = {J. Chem. Phys.},
  year = {2020},
  volume = {152},
  pages = {044107},
  doi = {https://doi.org/10.1063/1.5126701},
}

NN

TBC

JKacdc

You should cite the Pearl code itself and also the repository of T. Olenius. These codes were modified and inspired the JKacdc code:

McGrath, M. J.; Olenius, T.; Ortega, I. K.; Loukonen, V.; Paasonen, P.; Kurtén, T.; Kulmala, M.; Vehkamäki, H. Atmospheric Cluster Dynamics Code: a flexible method for solution of the birth-death equations. Atmos. Chem. Phys. 2012, 12(5), 2345–2355.

Olenius T. ACDC: Atmospheric Cluster Dynamics Code. 2023; https://github.com/tolenius/ACDC (accessed February 7, 2023).

@article{mcgrath12,
  author = {McGrath, M. J. and Olenius, T. and Ortega, I. K. and Loukonen, V. and Paasonen, P. and Kurt{\'e}n, T. and Kulmala, M. and Vehkam{\"a}ki, H.},
  title = {Atmospheric Cluster Dynamics Code: a flexible method for solution of the birth-death equations},
  journal = {Atmos. Chem. Phys.},
  volume = {12},
  year = {2012},
  number = {5},
  pages = {2345--2355},
  doi = {https://doi.org/10.5194/acp-12-2345-2012}
}
@misc{acdc,
  author = {T. Olenius},
  title = {ACDC: Atmospheric Cluster Dynamics Code},
  year = {2023},
  note = {\url{https://github.com/tolenius/ACDC} (accessed February 7, 2023)}
}