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Dlux804
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McQuade-Chem-ML
Development of easy to use and reproducible ML scripts for chemistry.
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Add hyperparameter tuning to the classification pipeline.
#50
dickeygh
closed
3 years ago
1
Add more sklearn classification models and moleculenet.ai datasets to the workflow
#49
dickeygh
closed
3 years ago
0
Added sklearn classification pipeline to main workflow.
#48
dickeygh
closed
4 years ago
3
Feature q
#47
qle2
closed
4 years ago
1
test_features fails inexplicably with pandas error
#46
Dlux804
closed
4 years ago
2
BayesSearchCV evaluating the same parameter continuously
#45
qle2
closed
4 years ago
7
Minor Additions and Modifications.
#44
Dlux804
closed
4 years ago
1
Naming
#43
qle2
closed
4 years ago
1
Naming
#42
qle2
closed
4 years ago
1
Gabriel5
#41
dickeygh
closed
4 years ago
0
Naming
#40
qle2
closed
4 years ago
2
Add Data Scaling option/requirement
#39
Dlux804
opened
4 years ago
0
Cypher Code for Prototype Knowledge Graph
#38
Dlux804
closed
3 years ago
3
Random Random Seeds
#37
Dlux804
closed
4 years ago
1
Integration/Direct export of ML results to Neo4j
#36
Dlux804
closed
3 years ago
1
Adding sklearn Classification Models
#35
dickeygh
closed
4 years ago
1
Save Sklearn Machine Learning Results
#34
qle2
closed
3 years ago
2
Update Documentations
#33
qle2
closed
3 years ago
1
sklearn Callbacks
#32
qle2
closed
4 years ago
2
Add Neural Networks
#31
qle2
closed
3 years ago
0
Naming Scheme
#30
qle2
closed
4 years ago
2
Andres-Neo4j
#29
andreshyer
closed
4 years ago
1
Andres neo4j
#28
andreshyer
closed
4 years ago
2
Andres neo4j
#27
andreshyer
closed
4 years ago
5
PaDEL-Descriptor
#26
qle2
closed
3 years ago
1
Added doc strings and comments throughout core/files.
#25
Dlux804
closed
4 years ago
2
Fix analysis
#24
qle2
closed
4 years ago
3
Analysis module fits model too many times
#23
Dlux804
closed
4 years ago
0
Testing
#22
qle2
closed
4 years ago
3
Increase feature generation speed in features.py
#21
qle2
closed
4 years ago
2
Bayes
#20
Dlux804
closed
4 years ago
3
Organize
#19
Dlux804
closed
4 years ago
3
Baz
#18
andreshyer
closed
4 years ago
2
Smart Hyperparameter Optimization
#17
Dlux804
closed
4 years ago
1
Knowledge Graph output of model results
#16
Dlux804
closed
3 years ago
5
Create .pep8speaks.yml
#15
Dlux804
closed
4 years ago
1
Allowing for user to define what directory to save outputs for results
#14
andreshyer
closed
4 years ago
1
Return variable of function "featurization" in features.py
#13
qle2
closed
4 years ago
4
Best practices
#12
Dlux804
closed
4 years ago
1
Suppress SMILES Parse Error in ingest.py
#11
Dlux804
closed
4 years ago
2
Why no rdkit2d for Neurals are KNN?
#10
Dlux804
closed
4 years ago
3
Add doc strings to classes and functions
#9
Dlux804
closed
4 years ago
0
Conda and CI
#8
Dlux804
closed
4 years ago
0
Save graphs outside of git repo
#7
Dlux804
closed
4 years ago
1
Add Continuous Integration, Testing, Linting
#6
Dlux804
closed
4 years ago
1
Robust ml
#5
qle2
closed
4 years ago
1
adding a script from the feature branch
#4
qle2
closed
4 years ago
0
Add DMPNN for reproduction
#3
Dlux804
closed
4 years ago
1
Collect Timing Data
#2
Dlux804
closed
4 years ago
1
Importance Graphs
#1
Dlux804
closed
4 years ago
1
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