Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular Reactions

Rohit Goswami, Maxim Masterov, Satish Kamath, Alejandro Pena-Torres, Hannes Jónsson
Journal of Chemical Theory and Computation 2025
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@article{goswamiEfficientImplementationGaussian2025a,
  title = {Efficient {{Implementation}} of {{Gaussian Process Regression Accelerated Saddle Point Searches}} with {{Application}} to {{Molecular Reactions}}},
  author = {Goswami, Rohit and Masterov, Maxim and Kamath, Satish and {Pena-Torres}, Alejandro and J{\'o}nsson, Hannes},
  year = {2025},
  month = {jul},
  journal = {Journal of Chemical Theory and Computation},
  publisher = {American Chemical Society},
  doi = {10.1021/acs.jctc.5c00866},
  langid = {english},
  archivePrefix = {arXiv},
  eprint = {2505.12519},
  eprinttype = {arxiv},
  keywords = {journal, selected},
}