Implement lazy evaluation for BayesMBAR to avoid unnecessary computations#10
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xiki-tempula wants to merge 3 commits into
Open
Implement lazy evaluation for BayesMBAR to avoid unnecessary computations#10xiki-tempula wants to merge 3 commits into
xiki-tempula wants to merge 3 commits into
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Summary
BayesMBARto use lazy evaluation, deferring expensive computations until the relevant properties are accessedF_modeis needed, MCMC sampling is now completely skipped, significantly improving performanceDetails
Before: All computations (mode + MCMC sampling) happened in
__init__, even if onlyF_modewas needed.After: Computations are deferred and only triggered when the corresponding property is accessed:
F_modeF_mean,F_cov,F_std,F_samplesThis is particularly beneficial for users who only need point estimates (
F_mode) and don't require uncertainty quantification, as they now avoid the expensive MCMC warmup (500 steps) and sampling (1000 samples).