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mir-group / flare

An open-source Python package for creating fast and accurate interatomic potentials.

Home Page:https://mir-group.github.io/flare

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Potential Parallelism for Hyperparameter Tuning

cw-tan opened this issue · comments

commented

This post is in reference to the function to optimize hyperparameters:

flare/flare/bffs/sgp/sparse_gp.py

Line 627 in 700f2c8

def optimize_hyperparameters(

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.