@inproceedings{rajaonson2026selectbench,
  title = {On the Selectivity of Generative Models in Structure-Based Drug Design},
  author = {Rajaonson, Ella Miray and Lee, Jungyoon and Chau, William and Aspuru-Guzik, Alan and Sanchez-Lengeling, Benjamin and Beaini, Dominique and Neklyudov, Kirill and Skreta, Marta},
  booktitle = {Fortieth Conference on Neural Information Processing Systems (NeurIPS 2026) Track on Datasets and Benchmarks},
  year = {2026},
  month = dec,
  url = {https://arxiv.org/abs/2610.24124},
  preprint = {https://arxiv.org/abs/2610.24124},
  github = {https://github.com/lovetaro/selectbench},
  keywords = {datacentric-ai, proteins, small-molecules, ai},
  abstract = {Introduces SelectBench, a comprehensive benchmark assessing the selectivity of generative structure-based drug design (SBDD) models. Evaluates nine representative models across literature case studies, safety panels, and large-scale target pairs to quantify off-target discrimination.},
}