ML RDES SPARSDES: Difference between revisions
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{{TAGDEF|ML_RDES_SPARSDES|[real]|0.5}} | {{TAGDEF|ML_RDES_SPARSDES|[real]|0.5}} | ||
Description: Sets the ratio of descriptors | Description: Sets the ratio of descriptors kept during angular-descriptor sparsification. | ||
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Revision as of 09:38, 28 November 2023
ML_RDES_SPARSDES = [real]
Default: ML_RDES_SPARSDES = 0.5
Description: Sets the ratio of descriptors kept during angular-descriptor sparsification.
During angular-descriptor sparsification (ML_LSPARSDES=T), insignificant angular descriptors are removed based on a leverage scoring. The percentage of angular descriptors that are kept is determined by the value of ML_RDES_SPARSDES, which must be chosen between . In practice, we recommend scanning a range between 0.1 to 0.9. Removing angular descriptors increases the performance of a force field, but it decreases accuracy at the same time. One method of finding the optimal tradeoff between accuracy and performance is to do a Pareto front with run time on the x-axis and accuracy on the y-axis.