@article{reschuetzegger2025stereoelectronics,
  title = {Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs},
  author = {Boiko, Daniil A. and Reschützegger, Thiago and Sanchez-Lengeling, Benjamin and Blau, Samuel M. and Gomes, Gabe},
  journal = {Nature Machine Intelligence},
  year = {2025},
  month = jan,
  doi = {10.1038/s42256-025-01031-9},
  url = {https://doi.org/10.1038/s42256-025-01031-9},
  preprint = {https://doi.org/10.26434/chemrxiv-2022-nz4pc},
  github = {https://github.com/gomesgroup/simg},
  keywords = {graphs, small-molecules, datacentric-ai, ai},
  abstract = {Introduces Stereoelectronics-Infused Molecular Graphs (SIMGs) and neural surrogate estimators that encode Natural Bond Orbital interactions into molecular graphs in seconds, boosting property prediction accuracy.},
}