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apax-hub / apax

A flexible and performant framework for training machine learning potentials.
MIT License
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Add uncertainties to jaxmd #298

Closed M-R-Schaefer closed 2 months ago

M-R-Schaefer commented 2 months ago

Every time we write out a configuration, we call a separate energy model. We could use a full model here which also computes uncertainties.

M-R-Schaefer commented 2 months ago

This would allow the use of jaxmd in active learning