ML LSPARSDES: Difference between revisions
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{{TAGDEF| | {{TAGDEF|ML_LSPARSDES|[logical]|.FALSE.}} | ||
Description: This tag specifies whether sparsification | Description: This tag specifies whether angular descriptor sparsification is enabled within the machine learning force field method. | ||
---- | ---- | ||
For details on the theory | For details on the theory how angular descriptor are sparsified see [[Machine learning force field: Theory#Sparsification of angular descriptors|here]]. | ||
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 19:35, 11 October 2021
ML_LSPARSDES = [logical]
Default: ML_LSPARSDES = .FALSE.
Description: This tag specifies whether angular descriptor sparsification is enabled within the machine learning force field method.
For details on the theory how angular descriptor are sparsified 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.