torchmd torchmd-net issues

torchmd / torchmd-net

Training neural network potentials

MIT License

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How to Simulate Large System using TensorNet + OpenMM-Torch?

#347 kei0822kei opened 2 weeks ago
4
Couldn't import load_model from torchmdnet.models.model

#346 Tngyrn opened 1 month ago
0
Add backup for metrics.csv

#345 AntonioMirarchi opened 1 month ago
1
MACEOFF dataset needs .get_atomref

#344 sef43 opened 1 month ago
0
Wrong kwarg name in output modules MLP

#343 sef43 opened 1 month ago
0
CUSTOM MDCATH

#341 AntonioMirarchi opened 2 months ago
0
Query in Training and simulation of Chignolin using TorchMD

#340 Awesomium10 opened 3 months ago
1
Scalar, vector and tensor properties

#339 marvcks opened 3 months ago
2
Loss Function vs epoch plot while training

#338 Awesomium10 opened 3 months ago
5
MDCATH

#337 AntonioMirarchi closed 4 months ago
3
Receiving CPUAccelerator error when clearly specifying core count

#336 rgujr001 closed 4 months ago
2
Add Huber loss, allow choosing training loss function from the yaml

#335 RaulPPelaez closed 3 months ago
0
Add GLU, Swish, Mish and SwiGLU

#334 RaulPPelaez closed 3 months ago
0
Add SPICE 2.0.1, Fix bug in MemmappedDataset

#333 RaulPPelaez closed 5 months ago
3
MACE-OFF dataset

#332 RaulPPelaez closed 4 months ago
4
Force gradient regularization

#331 RaulPPelaez opened 5 months ago
0
Disable EMA if the user inputs 0 for alpha

#330 RaulPPelaez closed 5 months ago
0
Update environment file

#329 RaulPPelaez closed 5 months ago
2
Argument parsing depends on input argument order

#328 RaulPPelaez opened 6 months ago
0
Disable TF32 usage by default

#327 RaulPPelaez closed 6 months ago
0
Update installation.rst

#326 mixarcid closed 6 months ago
0
Disable persistent_workers completely, enable pin_memory in DataModule

#325 RaulPPelaez closed 6 months ago
0
persistent workers=True and Pinned memory=True is unstable

#324 sef43 closed 6 months ago
2
cannot set num_workers=0

#323 sef43 closed 6 months ago
0
Disable persistent_workers with num_workers=0 and disable pin_memory in DataModule

#322 sef43 closed 6 months ago
1
Exponential moving averages of model parameters

#321 AntonioMirarchi opened 6 months ago
0
[WIP] Tensornet Optimizations

#320 RaulPPelaez opened 6 months ago
0
Enable allow_pickle to be able to specify splits.

#319 brian8128 closed 6 months ago
0
Fix pre-MLP model loading

#318 RaulPPelaez closed 7 months ago
0
Train only an output model, freezing the representation model.

#317 RaulPPelaez opened 7 months ago
1
Filter non used sample values in QM9

#316 RaulPPelaez closed 7 months ago
0
Problem with torchscript

#315 FranklinHu1 opened 7 months ago
3
Allow to configure the depth of the MLP in output modules

#314 RaulPPelaez closed 7 months ago
0
Fix HDF5 not understanding some files

#313 RaulPPelaez closed 7 months ago
0
torchscipt compatability for Ensemble

#312 sef43 opened 8 months ago
6
Support for ensemble model zip files

#311 stefdoerr closed 8 months ago
1
Gradient Checkpointing Error

#310 shenoynikhil opened 8 months ago
1
Tensor size mismatch when training tensornet

#309 FranklinHu1 closed 7 months ago
10
Added support for ensemble models

#308 stefdoerr closed 8 months ago
6
[Feature request] Training with torch.compile

#307 RaulPPelaez opened 8 months ago
0
[WIP] Introduce additional_labels

#306 AntonioMirarchi opened 8 months ago
1
torch.compile neighbors without graph breaks

#305 RaulPPelaez closed 7 months ago
0
pq

#304 guillemsimeon closed 8 months ago
8
Add SPICE 1.1.4, remove leftover remove_ref_energy in some datasets

#303 RaulPPelaez closed 8 months ago
0
Failed to train ET on SPICE with torchmd-net-2.0

#302 AndChenCM closed 8 months ago
14
Added vector output from skew-symmetric tensor

#301 shenoynikhil opened 9 months ago
6
-

#300 BonedDeng closed 8 months ago
0
Add custom training loop to the docs

#298 RaulPPelaez closed 9 months ago
2
[Feature Request] Vector output from TensorNet

#297 shenoynikhil opened 9 months ago
2
How to run custom training loops?

#296 ljmartin closed 9 months ago
4