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Regarding gnn-cv and gpu support #1151

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chlwjd1234 opened this issue Nov 6, 2024 · 0 comments
Open

Regarding gnn-cv and gpu support #1151

chlwjd1234 opened this issue Nov 6, 2024 · 0 comments

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@chlwjd1234
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Hi
I recently read the interesting paper "Descriptors-free Collective Variables From Geometric Graph Neural Networks", and wanna try this gnn cv by myself. ( The following git is referred from the paper , https://github.com/jintuzhang/gnncv/tree/master )
Is it possible to calculate this gnn-cv in plumed with gpu ?

Thanks in advance.

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