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openkinome / kinoml

Structure-informed machine learning for kinase modeling
https://openkinome.org/kinoml/
MIT License
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Enable use of CUDA for training if available #100

Open jchodera opened 2 years ago

jchodera commented 2 years ago

We should add code to our training notebooks to enable us to use CUDA for training if it is available.

From the espaloma example, we could add something like this:

if torch.cuda.is_available():
    espaloma_model = espaloma_model.cuda()