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cagrikymk / JAX-ReaxFF

JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
GNU General Public License v3.0
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About validation during training #15

Closed ly3ym closed 4 months ago

ly3ym commented 7 months ago

Hello developer, when I was training the system, I found that there seems to be no validation in the training process, how can I make sure that my parameter optimization process is not overfitted?

cagrikymk commented 4 months ago

Hello, I am working on a new version of the code and I will include the validation data support there. I will be done with the development in a week or so and update the code in the master branch with the new version.

https://github.com/cagrikymk/JAX-ReaxFF/tree/jax-reaxff-v0.2

cagrikymk commented 4 months ago

I updated the code in the master branch and put an example of it in the README file.