OpenFreeEnergy / OpenFreeEnergy/openfe
revisit uncertainty reporting
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
My understanding is that this is correct if complex and solvent have the same number of entries, but if the sample sizes differ, we would need to weight accordingly:
https://en.wikipedia.org/wiki/Pooled_variance
I believe we want to account for differing sample sizes, since users may want to look at incomplete results.
Originally posted by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1710#discussion_r2582251219
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with the uncertainty-reporting discussion in PR 1710 and review the linked pooled-variance reference. Trace the current calculation and determine how unequal complex and solvent sample sizes should affect it; done means the reporting accounts for incomplete results without assuming equal entry counts.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100