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noegroup
/
bgflow
Boltzmann Generators and Normalizing Flows in PyTorch
MIT License
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Transforms are incompatible with functorch
#80
thelostscout
opened
2 months ago
0
Python 3.12 incompatible with versioneer
#79
thelostscout
opened
6 months ago
0
nflow errors
#78
amylin105
opened
1 year ago
5
Negative KLL in the notebooks/example.ipynb
#77
liaoliao-24
closed
1 year ago
1
What is SloppyUniform and why might it interfer with the python debugger?
#76
HannesStark
opened
1 year ago
1
The potential function cannot be differentiated with respect to z vector.
#75
Psygoal
closed
1 year ago
1
added warning on zero initialization
#74
invemichele
closed
1 year ago
0
update README with optional bgmol dependency
#73
invemichele
closed
1 year ago
0
importing data ala dipeptide
#72
pojeda
closed
1 year ago
4
Fix renamed option
#71
invemichele
closed
1 year ago
1
Various improvements
#70
invemichele
closed
1 year ago
1
Add CodeQL workflow for GitHub code scanning
#69
lgtm-com[bot]
closed
1 year ago
0
Installation issue
#68
13skurt37
opened
1 year ago
0
Gradient computation has been modified by an inplace operation
#67
zlcrrrr
closed
1 year ago
0
fix CI failure due to state_step
#66
invemichele
closed
1 year ago
0
Setting step state causes tests to fail with torch>=1.9
#65
jonkhler
closed
1 year ago
0
fix warning when importing openmm
#64
invemichele
closed
2 years ago
0
fixed the messy kwargs reading in the GNN factory.
#63
meyerml
opened
2 years ago
0
Fix stackoverflowexception on uniform distribution
#62
MaaikeG
opened
2 years ago
0
GNN conditioner remaining TODOs
#61
Olllom
opened
2 years ago
0
Marcel factory backup
#60
meyerml
closed
2 years ago
9
Marcel factory
#59
meyerml
closed
2 years ago
1
fix index in map_to_cartesian
#58
invemichele
closed
2 years ago
0
BPTI example
#57
zlcrrrr
closed
2 years ago
0
minor bugfixes
#56
Olllom
closed
2 years ago
0
Clipping
#55
Olllom
closed
2 years ago
0
feat: Bisect-k
#54
oliverdutton
opened
2 years ago
0
refactor: use clip for gradient clipping
#53
oliverdutton
opened
2 years ago
0
import error
#52
wwtian
opened
2 years ago
1
Loosen tolerance in jax tests
#51
Olllom
opened
2 years ago
0
Fix #49 by making nflows dependency optional
#50
LeonKlein
closed
2 years ago
1
nflows is no longer an optional dependency
#49
LeonKlein
closed
2 years ago
1
TODO: Benchmark shuffling in DatasetSampler
#48
Olllom
opened
2 years ago
0
TODO: Doc Integration
#47
Olllom
opened
2 years ago
0
To be removed
#46
Olllom
opened
2 years ago
0
Occasional test failures
#45
Olllom
opened
2 years ago
0
make matplotlib dependency optional
#44
Olllom
closed
2 years ago
2
Setting up an environment with torch, Jax, openmm on CUDA
#43
Olllom
opened
2 years ago
0
Temperature Scaling in NormalDistribution
#42
Olllom
closed
2 years ago
0
sample at multiple temperatures
#41
Olllom
closed
2 years ago
0
added jax bijector bridge
#40
jonkhler
closed
2 years ago
7
Volume-Preserving Flows
#39
Olllom
opened
2 years ago
4
WIP: Documentation
#38
LeonKlein
closed
2 years ago
5
Fix some imports
#37
LeonKlein
closed
2 years ago
1
xtb/ase wrappers
#36
Olllom
closed
2 years ago
2
Setting n_workers != 1 in alanine_dipeptide_basics causes process to continue indefinitely
#35
abbielear
opened
2 years ago
2
top-level import of OpenMMBridge/OpenMMEnergy
#34
Olllom
closed
2 years ago
0
sampler refactoring to immutable dataclasses
#33
Olllom
closed
2 years ago
2
Fix bug in kernel_dynamic.py
#32
LeonKlein
closed
2 years ago
0
fix small bug in BoltzmannGenerator sample method
#31
invemichele
closed
2 years ago
0
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