issues
search
kjappelbaum
/
mofdscribe
An ecosystem for digital reticular chemistry
https://mofdscribe.readthedocs.io/en/latest/
MIT License
44
stars
7
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Add scripts for creating datasets to `dev_scripts`
#360
kjappelbaum
opened
2 years ago
0
Complete documentation for labels in dataset
#359
kjappelbaum
closed
2 years ago
1
Merge collapsible `with` statements
#358
deepsource-autofix[bot]
closed
2 years ago
0
feat: add arcmof dataset
#357
kjappelbaum
closed
2 years ago
0
add helper for combining datasets
#356
kjappelbaum
opened
2 years ago
0
additional statistics on persistence diagrams
#355
kjappelbaum
closed
2 years ago
0
GCMC column labels for QMOF are not meaningful
#354
kjappelbaum
closed
2 years ago
3
atom-centered PH does not easily support "all" for chemistry encoding
#353
kjappelbaum
closed
2 years ago
1
feat: weighted alpha for encoding chemistry
#352
kjappelbaum
closed
2 years ago
1
add AutoML baselines to leaderboard
#351
kjappelbaum
opened
2 years ago
0
encode "chemistry"/atom types via (atomic) radii in persistent homology featurizers
#350
kjappelbaum
closed
2 years ago
0
MOF and COF literature, resources, etc.
#349
sgbaird
closed
2 years ago
0
Manual approval required for workflow run 2874853104
#348
github-actions[bot]
closed
2 years ago
2
feat: add CGCNN to leaderboard
#347
kjappelbaum
closed
2 years ago
0
Clarify install instructions
#346
Andrew-S-Rosen
closed
2 years ago
3
make datasets more semantic
#345
kjappelbaum
opened
2 years ago
4
Implement dask parallelization
#344
kjappelbaum
opened
2 years ago
0
implement `.loc` and `.iloc` on datasets
#343
kjappelbaum
opened
2 years ago
0
rename SBU featurizers to BU featurizers
#342
kjappelbaum
closed
2 years ago
1
think how to best show submissions to old versions of a benchmark in the leaderboard
#341
kjappelbaum
opened
2 years ago
0
make it possible to compute features for nets
#340
kjappelbaum
opened
2 years ago
0
Do not use `IStructures` in examples, as they are deprecated
#339
kjappelbaum
closed
2 years ago
0
give option to uses charges from cif if available
#338
kjappelbaum
opened
2 years ago
1
Optimize CI pipelines
#337
kjappelbaum
closed
2 years ago
1
additional features for benchers
#336
kjappelbaum
closed
2 years ago
2
Document bot behavior when submitting update to leaderboard
#335
kjappelbaum
closed
2 years ago
1
Manual approval required for workflow run 2823390126
#334
github-actions[bot]
closed
2 years ago
2
Add CGCNN baseline to PBE bandgap leaderboard
#333
kjappelbaum
closed
2 years ago
2
docs: update bench
#332
kjappelbaum
closed
2 years ago
1
feat: rebuild
#331
kjappelbaum
closed
2 years ago
0
feat: add pbe bench
#330
kjappelbaum
closed
2 years ago
0
feat: add baseline models for second task
#329
kjappelbaum
closed
2 years ago
0
make `BenchResult` also write some `rst` template
#328
kjappelbaum
closed
2 years ago
0
Implement doctests
#327
kjappelbaum
opened
2 years ago
0
Update Leaderboards
#326
kjappelbaum
closed
2 years ago
0
add note about the issues with bias in k-fold crossvalidation variance
#325
kjappelbaum
closed
2 years ago
1
Failing featurizations.
#324
kjappelbaum
closed
2 years ago
3
Grouped split based on multiple groups
#323
kjappelbaum
opened
2 years ago
5
QMOF pre-processing already drops basename duplicates.
#322
kjappelbaum
opened
2 years ago
3
Default to 'all' for QMOFDataset
#321
Andrew-S-Rosen
closed
2 years ago
1
Add 'vesta' to list of supported structure graph strategies
#320
Andrew-S-Rosen
closed
2 years ago
1
Update citation for QMOF
#319
Andrew-S-Rosen
closed
2 years ago
1
Hosting QMOF Data on MPContribs
#318
Andrew-S-Rosen
closed
1 year ago
35
feat: implement MOFBaseFeaturizer
#317
kjappelbaum
closed
2 years ago
2
feat: add BW, ARABG
#316
kjappelbaum
closed
2 years ago
1
add other datasets from the diversity paper
#315
kjappelbaum
closed
2 years ago
1
expose all featurizers from `featurizers` subpackage
#314
kjappelbaum
closed
2 years ago
0
save fitted parameters in class attributes that end with underscore
#313
kjappelbaum
opened
2 years ago
0
implement `BaseMOFFeaturizer`
#312
kjappelbaum
closed
2 years ago
1
add `tox -e lint` and `tox -e flake8` to contribution guide
#311
kjappelbaum
closed
2 years ago
0
Previous
Next