[WIP] ensemble update - #32

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sfluegel05 wants to merge 17 commits into

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feature/ensemble-08-26

Commits on Jul 28, 2026

separate ensemble from base learner predictions, generalise both ensemble and base learners for inclusion of new ensemble strategies that are not voting-based
sfluegel05
committed
ce757d5

Commits on Jul 29, 2026

remove chebi_graph builder (now done via chebi_utils library)
sfluegel05
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4a167f9
update CLI and integrate MV ensemble into new workflow
sfluegel05
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b26ba7c

Commits on Jul 30, 2026

Commits on Aug 3, 2026

fix handling of missing predictions
sfluegel05
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4ea20f6
use chebi_utils SMILES / InChI parsing
sfluegel05
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32e14a1

Commits on Aug 6, 2026

add DES and LTR ensembles, major fixes to voting ensemble (rescaled confidence) and inconsistency resolution (transitive relations and is-a subgraph)
sfluegel05
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4334525

Commits on Aug 7, 2026

add HEX and ILR inconsistency resolution methods, evaluate multiple ensembles at once
sfluegel05
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ea3afb1

Commits on Aug 11, 2026

Commits on Aug 12, 2026

add bounded HEX algorithm and add collect-classes step for ensemble classes
sfluegel05
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17c72d1

Commits on Aug 13, 2026

various bug fixes and optimizations
sfluegel05
committed
a371097