ML LSPARSDES - Revision history

Karsai at 15:28, 29 August 2024

2024-08-29T15:28:40Z

← Older revision		Revision as of 15:28, 29 August 2024
Line 5:		Line 5:
	{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}		{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}
	----		----
	{{NB\|~~warn~~\|This tag only works for {{TAG\|ML_MODE}}{{=}}''refit'' or ''reftbayesian''!}}		{{NB\|warning\|This tag only works for {{TAG\|ML_MODE}}{{=}}''refit'' or ''reftbayesian''!}}

	To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:		To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:

Karsai at 15:28, 29 August 2024

2024-08-29T15:28:33Z

← Older revision		Revision as of 15:28, 29 August 2024
Line 5:		Line 5:
	{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}		{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}
	----		----
	{{NB\|~~mind~~\|This tag only works for {{TAG\|ML_MODE}}{{=}}''refit'' or ''reftbayesian''!}}		{{NB\|warn\|This tag only works for {{TAG\|ML_MODE}}{{=}}''refit'' or ''reftbayesian''!}}

	To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:		To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:

Karsai at 15:28, 29 August 2024

2024-08-29T15:28:23Z

← Older revision		Revision as of 15:28, 29 August 2024
Line 5:		Line 5:
	{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}		{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}
	----		----
	{{NB\|mind\|This tag only works for {{TAG\|ML_MODE}}{{=}}'''refit''' or '''reftbayesian'''!}}		{{NB\|mind\|This tag only works for {{TAG\|ML_MODE}}{{=}}''refit'' or ''reftbayesian''!}}

	To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:		To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:

Karsai at 12:08, 29 August 2024

2024-08-29T12:08:38Z

← Older revision		Revision as of 12:08, 29 August 2024
Line 5:		Line 5:
	{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}		{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}
	----		----
	{{NB\|mind\|This tag only works for {{TAG\|ML_MODE}}{{=}}refit or reftbayesian!}}		{{NB\|mind\|This tag only works for {{TAG\|ML_MODE}}{{=}}'''refit''' or '''reftbayesian'''!}}

	To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:		To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:

Karsai at 12:08, 29 August 2024

2024-08-29T12:08:16Z

← Older revision		Revision as of 12:08, 29 August 2024
Line 5:		Line 5:
	{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}		{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}
	----		----
	{{NB\|mind\|This tag only works for {{TAG\|ML_MODE}}{{=}}refit or reftbayesian}}		{{NB\|mind\|This tag only works for {{TAG\|ML_MODE}}{{=}}refit or reftbayesian!}}

	To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:		To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:

Karsai at 12:07, 29 August 2024

2024-08-29T12:07:59Z

← Older revision		Revision as of 12:07, 29 August 2024
Line 5:		Line 5:
	{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}		{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}
	----		----
	{{NB\|mind\|This tag only works for {{TAG\|ML_MODE}}{=}refit or reftbayesian}}		{{NB\|mind\|This tag only works for {{TAG\|ML_MODE}}{{=}}refit or reftbayesian}}

	To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:		To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:

Karsai at 11:56, 29 August 2024

2024-08-29T11:56:58Z

← Older revision		Revision as of 11:56, 29 August 2024
Line 5:		Line 5:
	{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}		{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}
	----		----
	{{NB\|mind\|This tag only works for ML_MODE=refit or reftbayesian}}		{{NB\|mind\|This tag only works for {{TAG\|ML_MODE}}{=}refit or reftbayesian}}

	To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:		To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:

Karsai at 11:56, 29 August 2024

2024-08-29T11:56:32Z

← Older revision		Revision as of 11:56, 29 August 2024
Line 5:		Line 5:
	{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}		{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}
	----		----
			{{NB\|mind\|This tag only works for ML_MODE=refit or reftbayesian}}

	To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:		To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:
	*{{TAG\|ML_LSPARSDES}}=''.TRUE.''.		*{{TAG\|ML_LSPARSDES}}=''.TRUE.''.

Karsai at 14:00, 20 March 2024

2024-03-20T14:00:22Z

← Older revision		Revision as of 14:00, 20 March 2024
Line 5:		Line 5:
	{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}		{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}
	----		----

	To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:		To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:
	*{{TAG\|ML_LSPARSDES}}=''.TRUE.''.		*{{TAG\|ML_LSPARSDES}}=''.TRUE.''.
	*The ratio of the selected descriptors to the total number of descriptors: {{TAG\|ML_RDES_SPARSDES}}. This tag controls the extent of the sparsification.		*The ratio of the selected descriptors to the total number of descriptors: {{TAG\|ML_RDES_SPARSDES}}. This tag controls the extent of the sparsification.
	*The number of the highest eigenvalues <math>k</math> to which the correlation is measured via the leverage scoring: {{TAG\|ML_NRANK_SPARSDES}}. This ~~tag~~ usually does not need to be changed.		*The number of the highest eigenvalues <math>k</math> to which the correlation is measured via the leverage scoring: {{TAG\|ML_NRANK_SPARSDES}}. This parameter usually does not need to be changed.

			We advise the user to adjust this parameter carefully and test it individually for each system. This means e.g. plotting the accuracy of the calculation against the computational speed (Pareto curves) for different values of {{TAG\|ML_RDES_SPARSDES}}. The user can then choose a tradeoff between efficiency and accuracy.
			The behavior is system dependent, however, we have experienced the following trends for our test cases: For {{TAG\|ML_DESC_TYPE}}=0 a descriptor sparsification of 50 percent {{TAG\|ML_RDES_SPARSDES}}=0.5 leaves the accuracy almost untouched.
			If more spars descriptors are used such as e.g. {{TAG\|ML_DESC_TYPE}}=1, which already contain much fewer descriptors than the standard descriptor {{TAG\|ML_DESC_TYPE}}=0, a 50 percent sparsification for {{TAG\|ML_DESC_TYPE}}=1 results in noticeable accuracy loss.

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|ML_LMLFF}}, {{TAG\|ML_RDES_SPARSDES}}, {{TAG\|ML_NRANK_SPARSDES}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_RDES_SPARSDES}}, {{TAG\|ML_NRANK_SPARSDES}}, {{TAG\|ML_DESC_TYPE}}

	{{sc\|ML_EPS_LOW\|Examples\|Examples that use this tag}}		{{sc\|ML_EPS_LOW\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Machine-learned force fields]]		[[Category:INCAR tag]][[Category:Machine-learned force fields]]

Karsai: /* Related tags and articles */

2024-02-07T21:39:50Z

← Older revision		Revision as of 11:56, 29 August 2024
Line 5:		Line 5:
	{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}		{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}
	----		----
			{{NB\|mind\|This tag only works for ML_MODE=refit or reftbayesian}}

	To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:		To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:
	*{{TAG\|ML_LSPARSDES}}=''.TRUE.''.		*{{TAG\|ML_LSPARSDES}}=''.TRUE.''.

← Older revision		Revision as of 14:00, 20 March 2024
Line 5:		Line 5:
	{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}		{{NB\|mind\|This tag is only available as of VASP 6.4.3.}}
	----		----

	To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:		To use the [[Machine learning force field: Theory#Sparsification of angular descriptors\|sparsification of angular descriptors set]] the following tags:
	*{{TAG\|ML_LSPARSDES}}=''.TRUE.''.		*{{TAG\|ML_LSPARSDES}}=''.TRUE.''.
	*The ratio of the selected descriptors to the total number of descriptors: {{TAG\|ML_RDES_SPARSDES}}. This tag controls the extent of the sparsification.		*The ratio of the selected descriptors to the total number of descriptors: {{TAG\|ML_RDES_SPARSDES}}. This tag controls the extent of the sparsification.
	*The number of the highest eigenvalues <math>k</math> to which the correlation is measured via the leverage scoring: {{TAG\|ML_NRANK_SPARSDES}}. This ~~tag~~ usually does not need to be changed.		*The number of the highest eigenvalues <math>k</math> to which the correlation is measured via the leverage scoring: {{TAG\|ML_NRANK_SPARSDES}}. This parameter usually does not need to be changed.

			We advise the user to adjust this parameter carefully and test it individually for each system. This means e.g. plotting the accuracy of the calculation against the computational speed (Pareto curves) for different values of {{TAG\|ML_RDES_SPARSDES}}. The user can then choose a tradeoff between efficiency and accuracy.
			The behavior is system dependent, however, we have experienced the following trends for our test cases: For {{TAG\|ML_DESC_TYPE}}=0 a descriptor sparsification of 50 percent {{TAG\|ML_RDES_SPARSDES}}=0.5 leaves the accuracy almost untouched.
			If more spars descriptors are used such as e.g. {{TAG\|ML_DESC_TYPE}}=1, which already contain much fewer descriptors than the standard descriptor {{TAG\|ML_DESC_TYPE}}=0, a 50 percent sparsification for {{TAG\|ML_DESC_TYPE}}=1 results in noticeable accuracy loss.

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|ML_LMLFF}}, {{TAG\|ML_RDES_SPARSDES}}, {{TAG\|ML_NRANK_SPARSDES}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_RDES_SPARSDES}}, {{TAG\|ML_NRANK_SPARSDES}}, {{TAG\|ML_DESC_TYPE}}

	{{sc\|ML_EPS_LOW\|Examples\|Examples that use this tag}}		{{sc\|ML_EPS_LOW\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Machine-learned force fields]]		[[Category:INCAR tag]][[Category:Machine-learned force fields]]

← Older revision		Revision as of 21:39, 7 February 2024
Line 13:		Line 13:

	== Related tags and articles ==		== Related tags and articles ==
	{{TAG\|ML_LMLFF}}, {{TAG\|ML_RDES_SPARSDES}}, {{TAG\|ML_NRANK_SPARSDES~~}}, {{TAG\|ML_DESC_TYPE~~}}		{{TAG\|ML_LMLFF}}, {{TAG\|ML_RDES_SPARSDES}}, {{TAG\|ML_NRANK_SPARSDES}}

	{{sc\|ML_EPS_LOW\|Examples\|Examples that use this tag}}		{{sc\|ML_EPS_LOW\|Examples\|Examples that use this tag}}

	[[Category:INCAR tag]][[Category:Machine-learned force fields]]		[[Category:INCAR tag]][[Category:Machine-learned force fields]]