High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning

Oliver T. Unke, Debasish Koner, Sarbani Patra, Silvan Käser, Markus Meuwly. High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning. Mach. Learn. Sci. Technol., 1(1):13001, 2020. [doi]

@article{UnkeKPKM20,
  title = {High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning},
  author = {Oliver T. Unke and Debasish Koner and Sarbani Patra and Silvan Käser and Markus Meuwly},
  year = {2020},
  doi = {10.1088/2632-2153/ab5922},
  url = {https://doi.org/10.1088/2632-2153/ab5922},
  researchr = {https://researchr.org/publication/UnkeKPKM20},
  cites = {0},
  citedby = {0},
  journal = {Mach. Learn. Sci. Technol.},
  volume = {1},
  number = {1},
  pages = {13001},
}