llnl/SurGBSA

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 Dataset Details Atomistic Molecular Dynamics trajectories for the PDBBind CASF-2016 benchmark… See the full description on the dataset page: https://huggingface.co/datasets/llnl/SurGBSA.

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