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torchmd
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torchmd-net
Training neural network potentials
MIT License
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Add copyright notice to every python script
#245
RaulPPelaez
closed
11 months ago
0
Update LICENSE
#244
giadefa
closed
11 months ago
0
Update LICENSE
#243
giadefa
closed
11 months ago
0
macOS MPS support for torched-net?
#242
dondavidsb
opened
12 months ago
7
Add missing parse_args from previous bad merge
#241
RaulPPelaez
closed
1 year ago
1
Mark Transformer as deprecated
#240
RaulPPelaez
closed
11 months ago
2
[WIP] Support arbitrary outputs in TorchMD_Net
#239
RaulPPelaez
opened
1 year ago
5
Add support for charged molecules in TensorNet (total charge)
#238
guillemsimeon
closed
1 year ago
2
Update README with conda-forge installation
#237
RaulPPelaez
closed
1 year ago
6
Fix Tensornet accuracy bug
#236
RaulPPelaez
closed
1 year ago
0
Preload small datasets to memory in Custom dataset
#235
RaulPPelaez
closed
10 months ago
12
[WIP] fix stride warning
#234
AntonioMirarchi
closed
1 year ago
4
Fix trying to detach a float number in LNNP
#233
RaulPPelaez
closed
1 year ago
2
Tweak over protective tests
#232
RaulPPelaez
closed
1 year ago
0
Log epoch real time in LNNP
#231
RaulPPelaez
opened
1 year ago
7
Update TensorNet-QM9.yaml
#230
guillemsimeon
closed
1 year ago
3
Remove dependency on torch_scatter and torch_sparse
#229
RaulPPelaez
closed
1 year ago
7
Remove dependency on torch_cluster
#228
RaulPPelaez
closed
1 year ago
0
Unify torch extension compilation so that everything is compiled in setup.py
#227
RaulPPelaez
closed
1 year ago
0
ImportError: Could not find module 'torchmdnet_neighbors' in /torchmdnet/neighbors
#226
hinostra
closed
1 year ago
12
Change matplotlib to matplolib-base to reduce dependencies
#225
raimis
closed
1 year ago
0
Improve documentation
#224
RaulPPelaez
closed
1 year ago
2
Fix module.py
#223
AntonioMirarchi
closed
1 year ago
3
Add option to run External through a CUDA graph
#222
RaulPPelaez
closed
1 year ago
5
Allow a changing box in models
#221
RaulPPelaez
closed
1 year ago
15
TensorNET with CUDA Graphs and LangevinMiddleIntegrator fails
#220
raimis
closed
1 year ago
9
Simple TorchScript test fails
#219
RaulPPelaez
closed
9 months ago
5
Use update instead of |= so Trainer is compatible with Python 3.8
#218
RaulPPelaez
closed
1 year ago
1
Allow to specify num_mols in OutputModel
#217
raimis
closed
1 year ago
3
Compile torch extension in setup.py
#216
RaulPPelaez
closed
1 year ago
1
conda-forge package
#215
raimis
closed
1 year ago
5
Make OutputModel aware of CUDA graph capturing.
#214
RaulPPelaez
closed
1 year ago
5
Loss do not converge
#212
xiehuanyi
closed
10 months ago
10
RuntimeError: element 0 of tensors does not require grad and does not have a grad_fn
#211
xiehuanyi
closed
1 year ago
2
Updating to Lightning 2.0
#210
RaulPPelaez
closed
1 year ago
22
Support for CUDA capability sm_90
#209
FranklinHu1
closed
10 months ago
3
Remove dtype parameter, use previously existing "precision" instead
#208
RaulPPelaez
closed
1 year ago
3
POC: enable to train at the double precision
#207
raimis
closed
1 year ago
2
Implement element filtering in the Ace datasets
#206
raimis
closed
10 months ago
1
fix lightning hparams conflict
#205
AntonioMirarchi
opened
1 year ago
6
Fix neighbor extension compilation looking for non-existent backwards.cu
#204
RaulPPelaez
closed
1 year ago
0
Training equivariant transformer with OptimizedDistance
#203
FranklinHu1
closed
1 year ago
9
How to train on extended xyz file format?
#202
utkarshp1161
closed
1 year ago
4
Add PBC support
#201
RaulPPelaez
closed
10 months ago
20
Make all tensor representations 4x4 matrices
#200
guillemsimeon
closed
1 year ago
3
Fix bug in TN
#199
RaulPPelaez
closed
1 year ago
0
Support higher dimension outputs in TorchMD-Net
#198
RaulPPelaez
opened
1 year ago
14
Support for tensor outputs in TensorNet
#196
RaulPPelaez
opened
1 year ago
0
Make TensorNet CUDA-graph compatible
#195
RaulPPelaez
closed
1 year ago
12
CUDA graph compatible neighbor backward
#194
RaulPPelaez
closed
1 year ago
1
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