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coarse-graining
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cgnet
learning coarse-grained force fields
BSD 3-Clause "New" or "Revised" License
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Return common feature indices from ProteinBackboneStatistics
#54
nec4
closed
5 years ago
2
Implementation of the continuous filter convolution and interaction block
#53
Dom1L
closed
5 years ago
7
added development guidelines!
#52
brookehus
closed
5 years ago
1
Move LinearLayer from network/layers.py to feature/utils.py and further renaming
#51
Dom1L
closed
5 years ago
1
histogram suggestions
#50
brookehus
closed
5 years ago
5
Histograms and KL divergence
#49
nec4
closed
5 years ago
14
Fixed example notebook layers from four to five
#48
nec4
closed
5 years ago
0
Radial basis function and shifted softplus
#47
Dom1L
closed
5 years ago
15
updated author info
#46
brookehus
closed
5 years ago
0
Sim fix
#45
nec4
closed
5 years ago
2
fixed typo in feature.statistics
#44
brookehus
closed
5 years ago
0
Example notebook
#43
brookehus
closed
5 years ago
20
SchNet Layout
#42
Dom1L
closed
5 years ago
8
Added Utils docs
#41
nec4
closed
5 years ago
0
clarified dependencies in readme
#40
brookehus
closed
5 years ago
0
Updated requirements
#39
Dom1L
closed
5 years ago
5
Create PULL_REQUEST_TEMPLATE.md
#38
brookehus
closed
5 years ago
1
usage instructions in readme
#37
brookehus
closed
5 years ago
0
add some utils
#36
brookehus
closed
5 years ago
20
Schnet utilities
#35
nec4
closed
5 years ago
5
Schnet layer
#34
nec4
closed
5 years ago
6
CUDA/GPU functionalities
#33
nec4
closed
5 years ago
17
Logging tools
#32
nec4
closed
4 years ago
5
error message formatting
#31
brookehus
closed
5 years ago
0
mdtraj hacking for better analysis tools
#30
brookehus
closed
5 years ago
17
A few fixes to zscore
#29
brookehus
closed
5 years ago
3
Zscore
#28
nec4
closed
5 years ago
7
make things GPU doable/friendly
#27
brookehus
closed
5 years ago
3
Layers
#26
nec4
closed
5 years ago
9
Zscore fix
#25
nec4
closed
5 years ago
4
code ZscoreLayer
#24
nec4
closed
5 years ago
5
Added RepulsionLayer and tests
#23
nec4
closed
5 years ago
14
code a RepulsionLayer
#22
brookehus
closed
5 years ago
1
still fixing the dictionary stuff in statistics
#21
brookehus
closed
5 years ago
4
fixes bug in harmoniclayer test from dictionary flip
#20
brookehus
closed
5 years ago
0
changed test documentation lines for easier nosetests output
#19
brookehus
closed
5 years ago
0
test documentation?
#18
brookehus
closed
5 years ago
2
Create simulation utils
#17
brookehus
closed
5 years ago
1
a few fixes
#16
brookehus
closed
5 years ago
2
requires_grad=True in coordinate tensors
#15
nec4
closed
5 years ago
5
dictionaries for priors
#14
brookehus
closed
5 years ago
3
added documentation for ProteinBackboneFeature class
#13
brookehus
closed
5 years ago
0
fix documentation typo/error
#12
brookehus
closed
5 years ago
0
Added HarmonicLayer and associated tests
#11
nec4
closed
5 years ago
13
make sure all test dimensions are minimum 1, not 0
#10
brookehus
closed
5 years ago
0
more protein features
#9
brookehus
closed
5 years ago
2
autopep8
#8
brookehus
closed
5 years ago
1
updated docs for feature, stats, and dataset tests
#7
brookehus
closed
5 years ago
4
Trainstuff
#6
nec4
closed
5 years ago
8
Added network module and associated tests
#5
nec4
closed
5 years ago
21
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