ML LSPARSDES: Difference between revisions
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{{TAGDEF| | {{TAGDEF|ML_LSPARSDES|[logical]|.FALSE.}} | ||
Description: This tag specifies whether sparsification of the angular descriptors is done within machine learning force fields or not. | Description: This tag specifies whether sparsification of the angular descriptors is done within machine learning force fields or not. | ||
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To use the sparsification of angular descriptors set the following tags: | To use the sparsification of angular descriptors set the following tags: | ||
*{{TAG| | *{{TAG|ML_LSPARSDES}}=''.TRUE.''. | ||
*The number of the highest eigenvalues <math>k</math> to which the correlation is measured via the leverage scoring: {{TAG| | *The number of the highest eigenvalues <math>k</math> to which the correlation is measured via the leverage scoring: {{TAG|ML_NRANK_SPARSDES}}. | ||
*The ratio of the selected descriptors to the total number of descriptors: {{TAG| | *The ratio of the selected descriptors to the total number of descriptors: {{TAG|ML_RDES_SPARSDES}}. This tag controls the extent of the sparsification. | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
{{TAG| | {{TAG|ML_LMLFF}}, {{TAG|ML_NRANK_SPARSDES}}, {{TAG|ML_RDES_SPARSDES}} | ||
{{sc| | {{sc|ML_EPS_LOW|Examples|Examples that use this tag}} | ||
[[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | [[Category:INCAR]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category: Alpha]] | ||
Revision as of 08:58, 23 August 2021
ML_LSPARSDES = [logical]
Default: ML_LSPARSDES = .FALSE.
Description: This tag specifies whether sparsification of the angular descriptors is done within machine learning force fields or not.
For details on the theory of angular descriptor sparsification see here.
To use the sparsification of angular descriptors set the following tags:
- ML_LSPARSDES=.TRUE..
- The number of the highest eigenvalues to which the correlation is measured via the leverage scoring: ML_NRANK_SPARSDES.
- The ratio of the selected descriptors to the total number of descriptors: ML_RDES_SPARSDES. This tag controls the extent of the sparsification.
