ML IREG: Difference between revisions

Revision as of 07:48, 15 January 2020

ML_FF_IREG_MB = [integer]
Default: ML_FF_IREG_MB = 2

Description: This tag specifies whether the regularization parameters are kept constant or not in the machine learning force field method.

The following cases are possible for this tag:

ML_FF_IREG_MB=1: The (initial) precision (ML_FF_SIGV0_MB) and noise (ML_FF_SIGW0_MB) parameters are kept constant.
ML_FF_IREG_MB=2: The parameters are optimized (default).

For the optimization of the noise parameter $\sigma_{\mathrm{v}}^{2}$ see following section: Machine learning force fields: Theory.

@@ Line 8: / Line 8: @@
 For the optimization of the noise parameter <math>\sigma_{\mathrm{v}}^{2}</math> see following section:
-{{TAG|On-the-fly machine learning force field generation using Bayesian linear regression}}.
+{{TAG|Machine learning force fields: Theory}}.
 == Related Tags and Sections ==