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ZimmermanGroup
/
conformer-rl
A deep reinforcement learning library for conformer generation.
MIT License
18
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5
forks
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Which version torch_geometric you used?
#66
mw742
closed
1 year ago
5
Bump tensorflow from 2.11.0 to 2.11.1
#65
dependabot[bot]
opened
1 year ago
0
Bump werkzeug from 2.2.2 to 2.2.3
#64
dependabot[bot]
opened
1 year ago
0
Fix Bug with curriculum taking latest reward instead of average
#63
runxuanjiang
opened
1 year ago
0
fixed bugs with examples
#62
runxuanjiang
closed
1 year ago
0
Bump numpy from 1.21.2 to 1.22.0
#61
dependabot[bot]
closed
1 year ago
1
Curriculum Fix
#60
runxuanjiang
closed
2 years ago
0
added mock imports for docs
#59
runxuanjiang
closed
2 years ago
0
Update pypi version number to 1.0.0
#58
runxuanjiang
closed
2 years ago
0
More accessible documentation and minor refactoring.
#57
runxuanjiang
closed
2 years ago
0
Updated pinned versions of requirements for Sphinx documentation
#56
runxuanjiang
closed
2 years ago
0
fixed bug with conformerenv not generating conformers
#55
runxuanjiang
closed
2 years ago
0
Runxuan beta
#52
runxuanjiang
closed
3 years ago
0
Dependency fix
#51
runxuanjiang
closed
3 years ago
0
Radial distribution functions for lignin
#49
joshkamm
opened
3 years ago
0
Update issue 37 to restructured repo
#48
joshkamm
closed
3 years ago
1
fixed typo in index
#47
runxuanjiang
closed
3 years ago
0
Fixed typos in documentation and updated links
#46
runxuanjiang
closed
3 years ago
0
Removed temporary html files
#45
runxuanjiang
closed
3 years ago
0
update beta
#44
runxuanjiang
closed
3 years ago
0
fix readme
#43
runxuanjiang
closed
3 years ago
0
More doc updates
#42
runxuanjiang
closed
3 years ago
0
fixed readme and docs
#41
runxuanjiang
closed
3 years ago
0
Runxuan beta
#40
runxuanjiang
closed
3 years ago
0
Finished docs
#39
runxuanjiang
closed
3 years ago
0
Updated Documentation
#38
runxuanjiang
closed
3 years ago
0
Write documentation for molecule generators
#37
joshkamm
closed
3 years ago
1
Update molecule generators to updated stko API
#36
joshkamm
opened
3 years ago
0
Pytest-ing molecule generation classes
#35
joshkamm
closed
3 years ago
0
Create pytests for molecule generation classes
#34
joshkamm
closed
3 years ago
0
Update MLoss Development Branch with new generate molecule scripts
#33
runxuanjiang
closed
3 years ago
0
Multiple building block molecular environment: alkyl phenyl polymer
#32
joshkamm
closed
3 years ago
1
XorGate integration with stko torsion wrapper API
#31
joshkamm
closed
3 years ago
1
Multiple building block molecular environment
#30
joshkamm
closed
3 years ago
2
Update XorGate API so it integrates with torsion wrapper API
#29
joshkamm
closed
3 years ago
2
Modularized the environment
#26
runxuanjiang
closed
3 years ago
0
Draft implementation of Torsion-Net Extended
#25
runxuanjiang
closed
3 years ago
1
Implement better logging system (TensorboardX)
#24
runxuanjiang
closed
3 years ago
0
Mapping torsions to molecular building blocks
#23
joshkamm
closed
3 years ago
9
Update python environment
#22
joshkamm
closed
3 years ago
1
Improving environment
#21
joshkamm
opened
3 years ago
0
Environment cleanup
#20
joshkamm
closed
3 years ago
1
Improving duplicate detection
#19
joshkamm
opened
3 years ago
0
Environment caching of state action pairs
#18
joshkamm
opened
3 years ago
0
adding XOR-3 molecules to Runxuan Branch
#17
runxuanjiang
closed
4 years ago
0
New features and fixes
#16
runxuanjiang
closed
3 years ago
0
fixed bug with run_batch_train.py
#15
runxuanjiang
closed
4 years ago
0
Cleaned and updated documentation
#14
runxuanjiang
closed
4 years ago
0
Clean up repository
#13
runxuanjiang
closed
4 years ago
0
Runxuan
#12
runxuanjiang
closed
4 years ago
0
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