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jimmyjbling
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Smorgasbord
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Calculate cross-validation metrics without under/over sampling
#42
hdieckhaus
closed
1 year ago
0
Plate2
#41
jimmyjbling
closed
2 years ago
0
how does the threshold_plot_2 figure work?
#40
jimmyjbling
closed
2 years ago
4
fix issue with merge_descriptor in dataset object
#39
jimmyjbling
opened
2 years ago
0
Major Documentation
#38
jimmyjbling
opened
2 years ago
0
Add dataset object class to support PyTorch Geometric datasets
#37
jimmyjbling
opened
2 years ago
0
Add dataset object class to support PyTorch datasets
#36
jimmyjbling
opened
2 years ago
0
Add method to clone dataset object
#35
jimmyjbling
opened
2 years ago
0
add .mol and .mol2 file input support
#34
jimmyjbling
opened
2 years ago
0
add SELFIES support for dataset objects
#33
jimmyjbling
opened
2 years ago
0
add inchiKey support for dataset objects
#32
jimmyjbling
opened
2 years ago
0
add mixtures split support
#31
jimmyjbling
opened
2 years ago
0
Descriptors
#30
jimmyjbling
closed
2 years ago
0
basic api for modeling
#29
joshhochuli
closed
2 years ago
0
ad slow?
#28
joshhochuli
opened
2 years ago
0
Add fingerprint bit mapping
#27
jimmyjbling
closed
2 years ago
0
Add in data exploration support
#26
jimmyjbling
opened
2 years ago
0
Global fingerprint caching
#25
joshhochuli
opened
2 years ago
0
implement duplicate detection in curation
#24
joshhochuli
opened
2 years ago
0
Fully test automatic curation
#23
joshhochuli
opened
2 years ago
0
automatic curation
#22
joshhochuli
closed
2 years ago
0
modeling works for a bunch of datasets
#21
joshhochuli
closed
2 years ago
0
Catch RDKit warnings instead of printing them all to the console
#20
joshhochuli
opened
2 years ago
0
smote?
#19
jimmyjbling
closed
2 years ago
2
hyperparameter searching
#18
joshhochuli
opened
2 years ago
0
enums for common settings (e.g. BINARY and CONTINUOUS)
#17
joshhochuli
opened
2 years ago
0
Test cross validation
#16
jimmyjbling
opened
2 years ago
1
Get any modeling output
#15
joshhochuli
closed
2 years ago
0
Model validation output tables
#14
joshhochuli
opened
2 years ago
0
Model validation output plots
#13
joshhochuli
opened
2 years ago
0
Benchmark screening speeds (models, longleaf/local, etc)
#12
joshhochuli
opened
2 years ago
0
Introduction/Templating for new users
#11
joshhochuli
opened
2 years ago
0
Replicate EPA Physprop results
#10
joshhochuli
opened
2 years ago
0
Model Pickling
#9
joshhochuli
opened
2 years ago
0
Implement Cross-Validation
#8
joshhochuli
closed
2 years ago
1
Implement Applicability Domain
#7
joshhochuli
closed
2 years ago
2
Implement Y-randomization
#6
joshhochuli
opened
2 years ago
0
Implement MODI
#5
joshhochuli
closed
2 years ago
1
Define YAML/JSON format
#4
joshhochuli
opened
2 years ago
0
Copy Josh's MolVS curation code
#3
joshhochuli
closed
2 years ago
0
add first tests
#2
joshhochuli
closed
2 years ago
0
Confusion matrix from identical y_true and y_pred doesn't behave
#1
joshhochuli
closed
2 years ago
0