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1. msmbuilder/msmbuilder2022 msmbuilder/msmbuilder2022 Public

   Statistical models for biomolecular dynamics

   Python 38 17

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 11 5

3. xuhuihuang/ts-dar xuhuihuang/ts-dar Public

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

   Jupyter Notebook 14 4

4. xuhuihuang/memnets xuhuihuang/memnets Public

   MEMnets identifies slow CVs of biomolecular dynamics by minimizing their time-integrated memory kernels.

   Jupyter Notebook 3 2

5. ts-dart-doc ts-dart-doc Public

   Forked from xuhuihuang/ts-dar

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

   Jupyter Notebook