Issues

• [Q] TensorNet optimization: warp kernels versus CUDA graph

  torchmd/torchmd-net#391 · Filter by author svandenhaute opened on May 17, 2026
  2

• Procedure for concatenating multiple trajectories (.npy format) from Adaptive sampling simulation

  torchmd/torchmd-net#369 · Filter by author SoumyaCYZ opened on Sep 26, 2025
  1

• SPICE dataset training for Periodic Boundary Conditions

  torchmd/torchmd-net#363 · Filter by author SungminKo-smko opened on Mar 18, 2025

• Regarding training with schnet architecture

  torchmd/torchmd-net#362 · Filter by author SoumyaCYZ opened on Mar 1, 2025
  7

• Using TorchMD_ET to make node-level predictions

  torchmd/torchmd-net#349 · Filter by author arunraja-hub opened on Jan 14, 2025
  1

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

  torchmd/torchmd-net#347 · Filter by author kei0822kei opened on Nov 7, 2024
  4

• Couldn't import load_model from torchmdnet.models.model

  torchmd/torchmd-net#346 · Filter by author Tngyrn opened on Oct 27, 2024

• MACEOFF dataset needs .get_atomref

  torchmd/torchmd-net#344 · Filter by author sef43 opened on Oct 8, 2024

• Wrong kwarg name in output modules MLP

  torchmd/torchmd-net#343 · Filter by author sef43 opened on Oct 7, 2024

• Query in Training and simulation of Chignolin using TorchMD

  torchmd/torchmd-net#340 · Filter by author Awesomium10 opened on Aug 23, 2024
  1

• Scalar, vector and tensor properties

  torchmd/torchmd-net#339 · Filter by author marvcks opened on Aug 23, 2024
  2

• Loss Function vs epoch plot while training

  torchmd/torchmd-net#338 · Filter by author Awesomium10 opened on Aug 16, 2024
  5

• Argument parsing depends on input argument order

  torchmd/torchmd-net#328 · Filter by author RaulPPelaez opened on May 23, 2024

• Problem with torchscript

  torchmd/torchmd-net#315 · Filter by author FranklinHu1 opened on Apr 9, 2024
  3

• Gradient Checkpointing Error

  torchmd/torchmd-net#310 · Filter by author shenoynikhil opened on Mar 23, 2024
  1

• [Feature request] Training with torch.compile

  torchmd/torchmd-net#307 · Filter by author RaulPPelaez opened on Mar 18, 2024

• [Feature Request] Vector output from TensorNet

  torchmd/torchmd-net#297 · Filter by author shenoynikhil opened on Feb 29, 2024
  2

• Training crashes after 50 epochs

  torchmd/torchmd-net#290 · Filter by author peastman opened on Feb 22, 2024
  3

• Print warnings when incompatible parameters are used

  enhancement
  torchmd/torchmd-net#271 · Filter by author RaulPPelaez opened on Feb 5, 2024
  4

• Metrics are in random order

  torchmd/torchmd-net#255 · Filter by author peastman opened on Jan 18, 2024
  10

• macOS MPS support for torched-net?

  torchmd/torchmd-net#242 · Filter by author dondavidsb opened on Dec 4, 2023
  7

• Support higher dimension outputs in TorchMD-Net

  torchmd/torchmd-net#198 · Filter by author RaulPPelaez opened on Jun 30, 2023
  14

• Loading checkpoint of trained model fails

  torchmd/torchmd-net#183 · Filter by author utkarshp1161 opened on Jun 7, 2023
  5

• Cell list Distance module does not support triclinic domains

  torchmd/torchmd-net#177 · Filter by author RaulPPelaez opened on May 29, 2023
  4

• Don't overwrite logs when resuming training

  torchmd/torchmd-net#153 · Filter by author peastman opened on Nov 18, 2022
  3