mir-group / flare

An open-source Python package for creating fast and accurate interatomic potentials.
https://mir-group.github.io/flare
MIT License
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Potential Parallelism for Hyperparameter Tuning #382

Closed cw-tan closed 11 months ago

cw-tan commented 1 year ago

This post is in reference to the function to optimize hyperparameters: https://github.com/mir-group/flare/blob/700f2c86376a5f439483b55b7b0b2129fd0ca48e/flare/bffs/sgp/sparse_gp.py#L627

Since scipy.minimize is used for the optimization, we could potentially use the minimize_parallel function from this project for a parallel version of scipy.minimize's L-BFGS-B option.