Implemented a stratified sampler #539
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…g/schnetpack into jl-sh/stratified_sampler
…g/schnetpack into jl-sh/stratified_sampler
…g/schnetpack into jl-sh/stratified_sampler
jnsLs
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Maltimore
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stefaanhessmann
Maltimore
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Feb 16, 2024
Co-authored-by: Malte Esders <git@maltimore.info>
Co-authored-by: Malte Esders <git@maltimore.info>
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the StratifiedSampler class takes a partition_criterion (class), which defines the property for the sampling process.
Currently there are two classes implemented suitable for parition_criterion, namely NumberOfAtomsCriterion and PropertyCriterion. The former can, e.g., be used to train QM9 while making sure that small molecules are sampled as often as larger molecules. The latter emphasizes on property ranges which are underrepresented in the dataset.
the property stratified sampler can be utilized by adding +data/sampler=stratified_property in the CLI