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Add BoltzmannCombination#88

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kaminow wants to merge 4 commits into
mainfrom
add-boltzmann-comb
Open

Add BoltzmannCombination#88
kaminow wants to merge 4 commits into
mainfrom
add-boltzmann-comb

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@kaminow

@kaminow kaminow commented Apr 22, 2026

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Add new Combination method that takes the Boltzmann mean of the pose predictions, ie

$$\Delta \mathrm{G} = \sum w_n \Delta \mathrm{G}_n$$

where

$$w_n = \frac{\mathrm{exp} \left( -\Delta \mathrm{G}_n \right)}{\sum_{i=1}^N \mathrm{exp} (-\Delta \mathrm{G}_i )}$$

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Codecov Report

❌ Patch coverage is 47.12644% with 46 lines in your changes missing coverage. Please review.
✅ Project coverage is 33.51%. Comparing base (457cf7c) to head (67df03c).

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