issues
search
torchmd
/
torchmd-net
Training neural network potentials
MIT License
326
stars
73
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
CUSTOM MDCATH
#341
AntonioMirarchi
opened
2 weeks ago
0
Query in Training and simulation of Chignolin using TorchMD
#340
Awesomium10
opened
1 month ago
1
Scalar, vector and tensor properties
#339
marvcks
opened
1 month ago
2
Loss Function vs epoch plot while training
#338
Awesomium10
opened
1 month ago
5
MDCATH
#337
AntonioMirarchi
closed
2 months ago
3
Receiving CPUAccelerator error when clearly specifying core count
#336
rgujr001
closed
2 months ago
2
Add Huber loss, allow choosing training loss function from the yaml
#335
RaulPPelaez
closed
1 month ago
0
Add GLU, Swish, Mish and SwiGLU
#334
RaulPPelaez
closed
1 month ago
0
Add SPICE 2.0.1, Fix bug in MemmappedDataset
#333
RaulPPelaez
closed
3 months ago
3
MACE-OFF dataset
#332
RaulPPelaez
closed
2 months ago
4
Force gradient regularization
#331
RaulPPelaez
opened
3 months ago
0
Disable EMA if the user inputs 0 for alpha
#330
RaulPPelaez
closed
3 months ago
0
Update environment file
#329
RaulPPelaez
closed
3 months ago
2
Argument parsing depends on input argument order
#328
RaulPPelaez
opened
4 months ago
0
Disable TF32 usage by default
#327
RaulPPelaez
closed
4 months ago
0
Update installation.rst
#326
mixarcid
closed
4 months ago
0
Disable persistent_workers completely, enable pin_memory in DataModule
#325
RaulPPelaez
closed
4 months ago
0
persistent workers=True and Pinned memory=True is unstable
#324
sef43
closed
4 months ago
2
cannot set num_workers=0
#323
sef43
closed
4 months ago
0
Disable persistent_workers with num_workers=0 and disable pin_memory in DataModule
#322
sef43
closed
4 months ago
1
Exponential moving averages of model parameters
#321
AntonioMirarchi
opened
4 months ago
0
[WIP] Tensornet Optimizations
#320
RaulPPelaez
opened
5 months ago
0
Enable allow_pickle to be able to specify splits.
#319
brian8128
closed
5 months ago
0
Fix pre-MLP model loading
#318
RaulPPelaez
closed
5 months ago
0
Train only an output model, freezing the representation model.
#317
RaulPPelaez
opened
5 months ago
1
Filter non used sample values in QM9
#316
RaulPPelaez
closed
5 months ago
0
Problem with torchscript
#315
FranklinHu1
opened
6 months ago
3
Allow to configure the depth of the MLP in output modules
#314
RaulPPelaez
closed
6 months ago
0
Fix HDF5 not understanding some files
#313
RaulPPelaez
closed
6 months ago
0
torchscipt compatability for Ensemble
#312
sef43
opened
6 months ago
6
Support for ensemble model zip files
#311
stefdoerr
closed
6 months ago
1
Gradient Checkpointing Error
#310
shenoynikhil
opened
6 months ago
1
Tensor size mismatch when training tensornet
#309
FranklinHu1
closed
6 months ago
10
Added support for ensemble models
#308
stefdoerr
closed
6 months ago
6
[Feature request] Training with torch.compile
#307
RaulPPelaez
opened
6 months ago
0
[WIP] Introduce additional_labels
#306
AntonioMirarchi
opened
6 months ago
1
torch.compile neighbors without graph breaks
#305
RaulPPelaez
closed
5 months ago
0
pq
#304
guillemsimeon
closed
6 months ago
8
Add SPICE 1.1.4, remove leftover remove_ref_energy in some datasets
#303
RaulPPelaez
closed
7 months ago
0
Failed to train ET on SPICE with torchmd-net-2.0
#302
AndChenCM
closed
7 months ago
14
Added vector output from skew-symmetric tensor
#301
shenoynikhil
opened
7 months ago
6
-
#300
BonedDeng
closed
7 months ago
0
Add custom training loop to the docs
#298
RaulPPelaez
closed
7 months ago
2
[Feature Request] Vector output from TensorNet
#297
shenoynikhil
opened
7 months ago
2
How to run custom training loops?
#296
ljmartin
closed
7 months ago
4
add arg to MemmappedDataset
#295
AntonioMirarchi
closed
7 months ago
4
Update README.md
#294
guillemsimeon
closed
7 months ago
3
Revert #292
#293
peastman
closed
7 months ago
0
update hdf5 dataset
#292
guillemsimeon
closed
7 months ago
7
Added versioneer and updated setuptools building
#291
stefdoerr
opened
7 months ago
5
Next