theochem / Selector

Python library of algorithms for selecting diverse subsets of data for machine-learning.
https://selector.qcdevs.org
GNU General Public License v3.0
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Add support of distance function and flexible reference index for `DISE` #249

Closed FanwangM closed 2 months ago

FanwangM commented 3 months ago

The original implementation does not support initial data points but only the medoid. Now we support

This is achieved by having a shared function called 'get_initial_selections'.

codecov[bot] commented 3 months ago

Codecov Report

Attention: Patch coverage is 92.40506% with 6 lines in your changes missing coverage. Please review.

Project coverage is 95.01%. Comparing base (d931154) to head (07f8abe). Report is 27 commits behind head on main.

Files with missing lines Patch % Lines
selector/methods/distance.py 92.40% 6 Missing :warning:
Additional details and impacted files [![Impacted file tree graph](https://app.codecov.io/gh/theochem/Selector/pull/249/graphs/tree.svg?width=650&height=150&src=pr&token=0UJixrJfNJ&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=theochem)](https://app.codecov.io/gh/theochem/Selector/pull/249?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=theochem) ```diff @@ Coverage Diff @@ ## main #249 +/- ## ========================================== - Coverage 96.00% 95.01% -0.99% ========================================== Files 9 9 Lines 975 1024 +49 ========================================== + Hits 936 973 +37 - Misses 39 51 +12 ``` | [Files with missing lines](https://app.codecov.io/gh/theochem/Selector/pull/249?dropdown=coverage&src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=theochem) | Coverage Δ | | |---|---|---| | [selector/methods/distance.py](https://app.codecov.io/gh/theochem/Selector/pull/249?src=pr&el=tree&filepath=selector%2Fmethods%2Fdistance.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=theochem#diff-c2VsZWN0b3IvbWV0aG9kcy9kaXN0YW5jZS5weQ==) | `95.12% <92.40%> (+2.52%)` | :arrow_up: | ... and [9 files with indirect coverage changes](https://app.codecov.io/gh/theochem/Selector/pull/249/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=theochem)