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  1. msmbuilder/msmbuilder2022 msmbuilder/msmbuilder2022 Public

    Statistical models for biomolecular dynamics

    Python 30 16

  2. xuhuihuang/graphvampnets xuhuihuang/graphvampnets Public

    GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collective variables of the self-assembly processes.

    Python 8 5

  3. xuhuihuang/ts-dart xuhuihuang/ts-dart Public

    TS-DART identifies transition states of protein conformational changes from MD simulations using hyperspherical embeddings in the latent space.

    Jupyter Notebook 6 1