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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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Why .github is in the repo?
#154
giadefa
closed
4 years ago
3
Schnet batchnorm
#153
nec4
closed
4 years ago
8
True simulation starting point not saved
#152
nec4
closed
4 years ago
3
doc changes
#151
brookehus
closed
4 years ago
1
added schnet activation choice and tests
#150
nec4
closed
4 years ago
4
harmonic layer doc fix
#149
nec4
closed
4 years ago
1
Typo in HarmonicLayer docs
#148
nec4
closed
4 years ago
1
Fixed bug in neighbor masking code
#147
brookehus
closed
4 years ago
2
added device kwargs
#146
nec4
closed
4 years ago
4
The `device` kwarg in `Simulation` for CGSchNet notebook is not set.
#145
nec4
closed
4 years ago
1
[WIP] method to hide dummy atoms from schnet feature
#144
brookehus
closed
4 years ago
1
updated documentation about units
#143
nec4
closed
4 years ago
0
Prior doc fix
#142
nec4
closed
4 years ago
0
added embedding option to dataset loss
#141
brookehus
closed
4 years ago
4
more documentation in priors.py
#140
brookehus
closed
4 years ago
5
Tool to create repulsion priors
#139
brookehus
closed
4 years ago
7
AA-specific repulsions
#138
brookehus
closed
4 years ago
1
small stats fix (no functionality change)
#137
brookehus
closed
4 years ago
3
Lipschitz schnet fix
#136
nec4
closed
4 years ago
14
Lipschitz projection in SchnetFeatures
#135
nec4
closed
4 years ago
2
Suggested changes to nan fix branch
#134
brookehus
closed
4 years ago
0
Model Averaging
#133
nec4
closed
4 years ago
4
Changes to dataset loss
#132
brookehus
closed
4 years ago
2
Nan prior fix
#131
Dom1L
closed
4 years ago
5
added embedding checks
#130
brookehus
closed
5 years ago
5
fix for telescopingrbf test
#129
brookehus
closed
5 years ago
2
PhysNet style RBF
#128
nec4
closed
5 years ago
14
Fixed lipschitz_projection when different cuda device is specified
#127
Dom1L
closed
5 years ago
1
GPU tests failing
#126
nec4
closed
5 years ago
1
fixed GeometryStatistics instancing bug in test_gpu.py
#125
nec4
closed
5 years ago
1
Non-uniformly spaced gaussians
#124
Dom1L
closed
4 years ago
5
input with periodic boundary conditions
#123
euhruska
closed
5 years ago
1
NaN check and checkpointing for the simulation tool
#122
Dom1L
closed
4 years ago
3
fixed graph detach and embeddings in dataset_loss
#121
nec4
closed
5 years ago
2
CGSchnet-compatible dataset loss
#120
nec4
closed
5 years ago
2
fixed small logic error in cgnet/statistics
#119
brookehus
closed
5 years ago
2
NaN check during simulation
#118
Dom1L
closed
4 years ago
2
Alternative simulations/integrators
#117
nec4
closed
4 years ago
1
save intermediate trajectories during simulation
#116
brookehus
closed
4 years ago
2
added ability to propagate geometry features through a network with schnet
#115
brookehus
closed
5 years ago
4
changed variable naming in CGnet forward method
#114
brookehus
closed
5 years ago
2
variable names in nnet.py
#113
brookehus
closed
5 years ago
4
Schnet to master
#112
Dom1L
closed
5 years ago
1
this had better be a clean notebook or else im never coding again
#111
brookehus
closed
5 years ago
14
schnet notebook: clean version
#110
brookehus
closed
5 years ago
1
schnet example nb
#109
brookehus
closed
5 years ago
1
Remove lambdas
#108
brookehus
closed
5 years ago
3
No lambdas
#107
brookehus
closed
5 years ago
1
`Geometry` as feature class attribute
#106
nec4
closed
5 years ago
1
pytorch>1.1 error when training
#105
brookehus
closed
5 years ago
2
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