@article{tom2025ranking,
  title = {Ranking over regression for Bayesian optimization and molecule selection},
  author = {Tom, Gary and Lo, Stanley and Corapi, Samantha and Aspuru-Guzik, Alán and Sanchez-Lengeling, Benjamin},
  journal = {APL Machine Learning},
  volume = {3},
  pages = {036113},
  year = {2025},
  month = aug,
  doi = {10.1063/5.0272663},
  url = {https://doi.org/10.1063/5.0272663},
  preprint = {https://arxiv.org/abs/2410.09290},
  github = {https://github.com/gkwt/rbo},
  keywords = {self-driving-labs, small-molecules, ai},
  abstract = {Demonstrates that pairwise ranking surrogates systematically outperform point regression models in Bayesian optimization for molecular property design, mitigating miscalibration and heteroskedastic noise.},
}