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NREL
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alfabet
Machine learning predictions of bond dissociation energy
https://ml.nrel.gov/bde/
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Fix nfp link in README.md
#21
ruslankotl
closed
2 months ago
0
Fix tensorflow import
#20
fnthibaud
opened
6 months ago
0
Bump scikit-learn from 0.24.2 to 1.0.1
#19
dependabot[bot]
opened
9 months ago
0
The package could not be installed
#18
totocotonio1
opened
1 year ago
2
the requirements in python 3.7
#17
Dittonal
closed
1 year ago
0
Possibility to train the model?
#16
puckvg
closed
1 year ago
1
Please update install info, can't replicate a working version
#15
DocMinus
opened
1 year ago
7
There may be memory leaks.
#14
LuckyLittleMonster
opened
2 years ago
7
handle non-canonical smiles inputs
#13
pstjohn
closed
2 years ago
0
some molecules fail to generate BDE values in the pre-trained model, but works in the web API
#12
LuckyLittleMonster
closed
2 years ago
8
verbose is not working
#11
LuckyLittleMonster
closed
2 years ago
1
minimal edits to get faster fragmenting
#10
pstjohn
closed
2 years ago
2
[Draft] Refactor the library - Merge same as PR #10 -> Extensibility + Customability
#9
IchiruTake
closed
2 years ago
9
reformat the logging and make it optional
#8
pstjohn
closed
1 year ago
0
black reformatting; edits to prediction.py for better integration wit…
#7
pstjohn
closed
2 years ago
0
updates with updated alfabet version
#6
pstjohn
closed
2 years ago
0
update neighbor links
#5
pstjohn
closed
2 years ago
0
Update for nfp 0.3.6
#4
pstjohn
closed
3 years ago
0
Update for new model files
#3
pstjohn
closed
3 years ago
0
[NEED IMPROVEMENT] alfabet.model.predict is too slow
#2
IchiruTake
closed
2 years ago
9
Update link in README
#1
kbarros
closed
3 years ago
1