Dataset Card for SurGBSA

Data used in the development of SurGBSA: Learning Representations From Molecular Dynamics Simulations.

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

LLNL-DATA-2016815

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