SurGBSA

Implementation of "SurGBSA: Learning Representations From Molecular Dynamics Simulations" available on arXiv

Dataset, Model Checkpoints, Splits

Our dataset (MD trajectories, MMGBSA scores, and processed ML-ready files), model checkpoints, and splits are made available on huggingface: https://huggingface.co/datasets/llnl/SurGBSA

Reference

Jones, D., Yang, Y., Lightstone, F. C., Moshiri, N., Allen, J. E., & Rosing, T. S. (2025). SurGBSA: Learning representations from molecular dynamics simulations. In arXiv [q-bio.BM]. arXiv. http://arxiv.org/abs/2509.03084

@ARTICLE{Jones2025-dj,
  title         = "{SurGBSA}: Learning representations from molecular dynamics
                   simulations",
  author        = "Jones, Derek and Yang, Yue and Lightstone, Felice C and
                   Moshiri, Niema and Allen, Jonathan E and Rosing, Tajana S",
  journal       = "arXiv [q-bio.BM]",
  month         =  sep,
  year          =  2025,
  archivePrefix = "arXiv",
  primaryClass  = "q-bio.BM"
}

Release

LLNL-CODE-2016774