torchmd/torchmd-net

Issues

• Loss Function vs epoch plot while training

  #338 opened 3 months ago by Awesomium10
  5

• Scalar, vector and tensor properties

  #339 opened 3 months ago by marvcks
  2

• Query in Training and simulation of Chignolin using TorchMD

  #340 opened 3 months ago by Awesomium10
  1

• Receiving CPUAccelerator error when clearly specifying core count

  #336 opened 4 months ago by rgujr001
  2

• Argument parsing depends on input argument order

  #328 opened 6 months ago by RaulPPelaez
  0

• cannot set num_workers=0

  #323 opened 6 months ago by sef43
  0

• persistent workers=True and Pinned memory=True is unstable

  #324 opened 6 months ago by sef43
  2

• Problem with torchscript

  #315 opened 7 months ago by FranklinHu1
  3

• Tensor size mismatch when training tensornet

  #309 opened 7 months ago by FranklinHu1
  10

• Gradient Checkpointing Error

  #310 opened 8 months ago by shenoynikhil
  1

• [Feature request] Training with torch.compile

  #307 opened 8 months ago by RaulPPelaez
  0

• Failed to train ET on SPICE with torchmd-net-2.0

  #302 opened 8 months ago by AndChenCM
  14

• -

  #300 opened 8 months ago by BonedDeng
  0

• How to run custom training loops?

  #296 opened 9 months ago by ljmartin
  4

• [Feature Request] Vector output from TensorNet

  #297 opened 9 months ago by shenoynikhil
  2

• Training crashes after 50 epochs

  #290 opened 9 months ago by peastman
  3

• Training for solids

  #163 opened 9 months ago by JonathanSchmidt1
  2

• An option to apply inference-only optimizations

  #189 opened 9 months ago by RaulPPelaez
  1

• Something about Eq. 9

  #176 opened 9 months ago by hhhhzzzzz
  3

• Num_nodes parameter is not used anywhere

  #188 opened 9 months ago by RaulPPelaez
  1

• Simple TorchScript test fails

  #219 opened 9 months ago by RaulPPelaez
  5

• Revisiting standardize

  #277 opened 9 months ago by RaulPPelaez
  7

• Removing reference energies

  #276 opened 9 months ago by RaulPPelaez
  1

• Print warnings when incompatible parameters are used

  #271 opened 9 months ago by RaulPPelaez
  4

• Support higher dimension outputs in TorchMD-Net

  #198 opened a year ago by RaulPPelaez
  14

• How to install TorchMD-Net with OpenMM

  #266 opened 9 months ago by peastman
  7

• Exception reloading model

  #267 opened 10 months ago by peastman
  2

• Issue with TorchMD-Net model when used in OpenMM-Torch

  #265 opened 10 months ago by eva-not
  2

• Discontinuity in the ET potential

  #254 opened 10 months ago by Honza-R
  1

• Metrics are in random order

  #255 opened 10 months ago by peastman
  10

• Cell list Distance module does not support triclinic domains

  #177 opened a year ago by RaulPPelaez
  4

• TorchMD-NET for materials

  #193 opened 10 months ago by guillemsimeon
  1

• Support for CUDA capability sm_90

  #209 opened 10 months ago by FranklinHu1
  3

• Errors installing

  #249 opened 10 months ago by peastman
  4

• Loss do not converge

  #212 opened 10 months ago by xiehuanyi
  10

• macOS MPS support for torched-net?

  #242 opened a year ago by dondavidsb
  7

• conda-forge package

  #215 opened a year ago by raimis
  5

• Allow a changing box in models

  #221 opened a year ago by RaulPPelaez
  15

• ImportError: Could not find module 'torchmdnet_neighbors' in /torchmdnet/neighbors

  #226 opened a year ago by hinostra
  12

• Where can find the custom type examples?

  #171 opened a year ago by Eipgen
  7

• RuntimeError: element 0 of tensors does not require grad and does not have a grad_fn

  #211 opened a year ago by xiehuanyi
  2

• TensorNET with CUDA Graphs and LangevinMiddleIntegrator fails

  #220 opened a year ago by raimis
  9

• Updating torch lightning

  #168 opened a year ago by RaulPPelaez
  1

• Training equivariant transformer with OptimizedDistance

  #203 opened a year ago by FranklinHu1
  9

• How to train on extended xyz file format?

  #202 opened a year ago by utkarshp1161
  4

• What is embed_files in Custom Dataset

  #178 opened a year ago by julien-blanchon
  3

• Reported losses don't add up

  #184 opened a year ago by peastman
  4

• Loading checkpoint of trained model fails

  #183 opened a year ago by utkarshp1161
  5

• Double precision

  #181 opened a year ago by RaulPPelaez
  2

• Smooth loss plots

  #166 opened 2 years ago by shenoynikhil
  6