ML SIGW0: Difference between revisions

Latest revision as of 16:05, 3 July 2023

ML_SIGW0 = [real]
Default: none

Default: ML_SIGW0	= 1E-7	for ML_MODE = REFIT
	= 1.0	else

Description: This flag sets the precision parameter $s_{\mathrm {w} }$ (see here for definition) for the fitting in the machine learning force field method.

The default value for ML_MODE=REFIT works reliable in most calculations.

However, if the regularization needs to be controlled manually, like e.g. in the fitting via singular value decomposition (ML_MODE=REFIT or ML_IALGO_LINREG=4), the best is to control the regularization via this parameter and keep the noise paramter $s_{\mathrm {v} }$ (see ML_SIGV0) constant at 1.

For the theory of this regularization parameter see this section.

@@ Line 1: / Line 1: @@
-{{TAGDEF|ML_FF_SIGW0_MB|[real]|1.0}}
+{{DISPLAYTITLE:ML_SIGW0}}
+{{TAGDEF|ML_SIGW0|[real]|}}
+{{DEF|ML_SIGW0|1E-7|for {{TAG|ML_MODE}} {{=}} REFIT|1.0|else}}
-Description:
+Description: This flag sets the precision parameter <math>s_{\mathrm{w}}</math> (see [[Machine learning force field: Theory#Bayesian linear regression|here]] for definition) for the fitting in the machine learning force field method.
 ----
+The default value for {{TAG|ML_MODE}}=''REFIT'' works reliable in most calculations.
-== Related Tags and Sections ==
+However, if the regularization needs to be controlled manually, like e.g. in the fitting via singular value decomposition ({{TAG|ML_MODE}}=''REFIT'' or {{TAG|ML_IALGO_LINREG}}=4), the best is to control the regularization via this parameter and keep the noise paramter <math>s_{\mathrm{v}}</math> (see {{TAG|ML_SIGV0}}) constant at 1.
-{{sc|ML_FF_SIGW0_MB|Examples|Examples that use this tag}}
+For the theory of this regularization parameter see [[Machine learning force field: Theory#Regression|this section]].
+== Related tags and articles ==
+{{TAG|ML_LMLFF}}, {{TAG|ML_MODE}}, {{TAG|ML_IREG}}, {{TAG|ML_SIGV0}}, {{TAG|ML_IALGO_LINREG}}
+{{sc|ML_SIGW0|Examples|Examples that use this tag}}
 ----
-[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]]
+[[Category:INCAR tag]][[Category:Machine-learned force fields]]