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Consider incorporating GraphVampNet into Pytraj #1664

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hainm opened this issue Jul 9, 2024 · 0 comments
Open

Consider incorporating GraphVampNet into Pytraj #1664

hainm opened this issue Jul 9, 2024 · 0 comments
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hainm commented Jul 9, 2024

GraphVampNet (see https://doi.org/10.1063/5.0085607 and
https://github.com/ghorbanimahdi73/GraphVampNet)

GraphVAMPNet, using graph neural networks and variational approach to Markov processes for dynamical modeling of biomolecules
@hainm hainm self-assigned this Jul 9, 2024
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