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ChemSpaceAL
ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein- Specific Molecular Generation
https://pubs.acs.org/doi/10.1021/acs.jcim.3c01456
MIT License
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Preprocessing PDB files
#12
Kcomassi
closed
1 month ago
2
Issue generating SMILES in second iteration
#11
Kcomassi
closed
3 months ago
3
GIT: add tqdm to dep in workflow
#10
anmorgunov
closed
3 months ago
0
Ensuring notebook is up to date and correct
#9
anmorgunov
closed
3 months ago
0
FIX: update scaler/pca file
#8
anmorgunov
closed
3 months ago
0
SMILES Parse Error after first active learning iteration
#7
sonjakatz
closed
3 months ago
12
FIX: provide epoch during validation
#6
anmorgunov
closed
8 months ago
0
Example Noebook Error
#5
satvikkg
closed
8 months ago
4
Improve Tutorial Notebook, update requirements
#4
anmorgunov
closed
9 months ago
0
code for figure creation
#3
anmorgunov
closed
10 months ago
0
TESTS: configure codecov, add tests for directory initialization and probability calculations
#2
anmorgunov
closed
1 year ago
0
TESTS: configure codecov, add tests for directory initialization and probability calculations
#1
anmorgunov
closed
1 year ago
0