Recent Releases of https://github.com/torchmd/torchmd-net
https://github.com/torchmd/torchmd-net - https://github.com/torchmd/torchmd-net/releases/tag/v2.4.10
- Python
Published by github-actions[bot] 10 months ago
https://github.com/torchmd/torchmd-net - https://github.com/torchmd/torchmd-net/releases/tag/v2.4.9
- Python
Published by github-actions[bot] 11 months ago
https://github.com/torchmd/torchmd-net - 2.4.8
What's Changed
- remove the mol_idx property as it was unused and also added extra req… by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/361
Full Changelog: https://github.com/torchmd/torchmd-net/compare/2.4.7...2.4.8
- Python
Published by stefdoerr about 1 year ago
https://github.com/torchmd/torchmd-net - 2.4.7
What's Changed
- Fix HDF5 dataset consistency by @AntonioMirarchi in https://github.com/torchmd/torchmd-net/pull/356
- Support for pytorch 2.6
- New setup by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/358
- blacken code by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/359
- Update setup.py to check if WITH_CUDA is set by @szaman19 in https://github.com/torchmd/torchmd-net/pull/360
New Contributors
- @szaman19 made their first contribution in https://github.com/torchmd/torchmd-net/pull/360
Full Changelog: https://github.com/torchmd/torchmd-net/compare/2.4.6...2.4.7
- Python
Published by stefdoerr about 1 year ago
https://github.com/torchmd/torchmd-net - 2.4.6
What's Changed
- CUSTOM MDCATH by @AntonioMirarchi in https://github.com/torchmd/torchmd-net/pull/341
- Add backup for metrics.csv by @AntonioMirarchi in https://github.com/torchmd/torchmd-net/pull/345
- Linux Aarch64 build fix by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/354
Full Changelog: https://github.com/torchmd/torchmd-net/compare/2.4.5...2.4.6
- Python
Published by stefdoerr about 1 year ago
https://github.com/torchmd/torchmd-net - 2.4.5
What's Changed
- Fix windows builds by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/350
Full Changelog: https://github.com/torchmd/torchmd-net/compare/2.4.4...2.4.5
- Python
Published by stefdoerr about 1 year ago
https://github.com/torchmd/torchmd-net - 2.4.4
- Fixed Windows CUDA build issues.
- Removed unneeded depencencies.
- Added support for configurable early stopping monitoring
Full Changelog: https://github.com/torchmd/torchmd-net/compare/2.4.3...2.4.4
- Python
Published by stefdoerr about 1 year ago
https://github.com/torchmd/torchmd-net - 2.4.1
Hotfix to remove runtime dependency on ase.
Full Changelog: https://github.com/torchmd/torchmd-net/compare/2.4.0...2.4.1
- Python
Published by RaulPPelaez over 1 year ago
https://github.com/torchmd/torchmd-net - 2.4.0
What's Changed
- MDCATH by @AntonioMirarchi in https://github.com/torchmd/torchmd-net/pull/337
- Add GLU, Swish, Mish and SwiGLU by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/334
- Add Huber loss, allow choosing training loss function from the yaml by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/335
Full Changelog: https://github.com/torchmd/torchmd-net/compare/2.3.0...2.4.0
- Python
Published by RaulPPelaez over 1 year ago
https://github.com/torchmd/torchmd-net - 2.3.0
What's Changed
- Disable persistentworkers with numworkers=0 and disable pin_memory in DataModule by @sef43 in https://github.com/torchmd/torchmd-net/pull/322
- Disable persistentworkers completely, enable pinmemory in DataModule by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/325
- Disable TF32 usage by default by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/327
- Update environment file by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/329
- Disable EMA if the user inputs 0 for alpha by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/330
- Add SPICE 2.0.1, Fix bug in MemmappedDataset by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/333
- MACE-OFF dataset by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/332
New Contributors
- @sef43 made their first contribution in https://github.com/torchmd/torchmd-net/pull/322
Full Changelog: https://github.com/torchmd/torchmd-net/compare/2.2.0...2.3.0
- Python
Published by RaulPPelaez over 1 year ago
https://github.com/torchmd/torchmd-net - 2.2.0
What's Changed
- Fix HDF5 not understanding some files by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/313
- Allow to configure the depth of the MLP in output modules by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/314
- torch.compile neighbors without graph breaks by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/305
- Filter non used sample values in QM9 by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/316
- Fix pre-MLP model loading by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/318
- Enable allow_pickle to be able to specify splits. by @brian8128 in https://github.com/torchmd/torchmd-net/pull/319
New Contributors
- @brian8128 made their first contribution in https://github.com/torchmd/torchmd-net/pull/319
Full Changelog: https://github.com/torchmd/torchmd-net/compare/2.1.0...2.2.0
- Python
Published by RaulPPelaez almost 2 years ago
https://github.com/torchmd/torchmd-net - 2.1.0
What's Changed
- add arg to MemmappedDataset by @AntonioMirarchi in https://github.com/torchmd/torchmd-net/pull/295
- Add custom training loop to the docs by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/298
- Add SPICE 1.1.4, remove leftover removerefenergy in some datasets by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/303
- Added support for ensemble models by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/308
- Support for ensemble model zip files by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/311
Full Changelog: https://github.com/torchmd/torchmd-net/compare/2.0.0...2.1.0
- Python
Published by RaulPPelaez almost 2 years ago
https://github.com/torchmd/torchmd-net - 2.0.0
This release marks the first stable release of TorchMD-Net.
Version 2.0 accompanies the publication https://arxiv.org/abs/2402.17660 .
What's Changed
- Use switching function for Coulomb prior by @peastman in https://github.com/torchmd/torchmd-net/pull/287
- Update README.md by @guillemsimeon in https://github.com/torchmd/torchmd-net/pull/294
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.15.2...2.0.0
- Python
Published by RaulPPelaez about 2 years ago
https://github.com/torchmd/torchmd-net - 0.15.2
Another minor hotfix for CI tests. Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.15.1...0.15.2
- Python
Published by RaulPPelaez about 2 years ago
https://github.com/torchmd/torchmd-net - 0.15.1
Minor fix for test https://github.com/torchmd/torchmd-net/commit/1bbb03aa36ea173e103d155aafb038b7d61db29d .
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.15.0...0.15.1
- Python
Published by RaulPPelaez about 2 years ago
https://github.com/torchmd/torchmd-net - 0.15.0
What's Changed
- Add OpenMM integration example by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/272
- Float precision of energies by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/275
- Better handling of prior configuration by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/280
- Clean up some datasets by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/281
- Training with relative energies, infering with total energy. by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/279
- Mark standardize as deprecated by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/278
- Send atomref to correct device during training by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/284
- Make TorchMD_Net always return two tensors by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/283
- Fix EnergyRefRemover by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/285
- Learnable Atomref by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/282
- update ANI-2x training configuration by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/286
- Add dtype parameter to External by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/274
This release breaks compatibility with checkpoints trained with versions previous to 0.2.5. If you really need to load such a checkpoint with this version onward, you can try to patch this in: https://github.com/torchmd/torchmd-net/commit/6abe17437f9dd9c1787c3c081bc784dfb08edc11
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.14.2...0.15.0
- Python
Published by RaulPPelaez about 2 years ago
https://github.com/torchmd/torchmd-net - 0.14.2
What's Changed
- Small fix for OSX by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/270
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.14.1...0.14.2
- Python
Published by RaulPPelaez about 2 years ago
https://github.com/torchmd/torchmd-net - 0.14.1
What's Changed
- Fix for COMP6v1 forces by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/264
- Remove some old TODOs that are now solved by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/261
- Update Examples by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/263
- Add some type check in create_model by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/268
- Fix inifinite recursion error on OSX by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/269
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.14.0...0.14.1
- Python
Published by RaulPPelaez about 2 years ago
https://github.com/torchmd/torchmd-net - 0.14.0
What's Changed
- Refactoring memmapped dataset classes by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/256
- correct paths for processed files. bugfix for last PR by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/258
- added comp6v2 dataset by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/257
- Unique COMP6 GDB molecule IDs by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/262
- Adding vector feature cutoff to ET by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/260
- Genentech torsions by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/259
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.13.0...0.14.0
- Python
Published by RaulPPelaez about 2 years ago
https://github.com/torchmd/torchmd-net - 0.13.0
What's Changed
- Update README.md by @guillemsimeon in https://github.com/torchmd/torchmd-net/pull/251
- Add check_errors option by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/253
- Ani-2x dataloader by @stefdoerr in https://github.com/torchmd/torchmd-net/pull/252
- Preload small datasets to memory in Custom dataset by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/235
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.12.0...0.13.0
- Python
Published by RaulPPelaez about 2 years ago
https://github.com/torchmd/torchmd-net - 0.12.0
What's Changed
- Update installation instructions regarding CUDA by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/250
- Add PBC support by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/201
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.11.0...0.12.0
- Python
Published by RaulPPelaez about 2 years ago
https://github.com/torchmd/torchmd-net - 0.11.0
What's Changed
- [WIP] fix stride warning by @AntonioMirarchi in https://github.com/torchmd/torchmd-net/pull/234
- Improve documentation by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/224
- Add missing parse_args from previous bad merge by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/241
- Mark Transformer as deprecated by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/240
- Update LICENSE by @giadefa in https://github.com/torchmd/torchmd-net/pull/243
- Update LICENSE by @giadefa in https://github.com/torchmd/torchmd-net/pull/244
- Update TensorNet-ANI1X.yaml by @guillemsimeon in https://github.com/torchmd/torchmd-net/pull/247
- Update tensornet.py by @guillemsimeon in https://github.com/torchmd/torchmd-net/pull/246
- Add copyright notice to every python script by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/245
- Update dependencies and CUDA install documentation by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/248
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.10.0...0.11.0
- Python
Published by RaulPPelaez about 2 years ago
https://github.com/torchmd/torchmd-net - 0.10.0
What's Changed
- Remove dependency on torchscatter and torchsparse by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/229
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.9.0...0.10.0
- Python
Published by RaulPPelaez over 2 years ago
https://github.com/torchmd/torchmd-net - 0.9.0
What's Changed
- Update README with conda-forge installation by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/237
- Add support for charged molecules in TensorNet (total charge) by @guillemsimeon in https://github.com/torchmd/torchmd-net/pull/238
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.8.1...0.9.0
- Python
Published by RaulPPelaez over 2 years ago
https://github.com/torchmd/torchmd-net - 0.8.1
What's Changed
- Add option to run External through a CUDA graph by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/222
- Fix trying to detach a float number in LNNP by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/233
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.8.0...0.8.1
- Python
Published by RaulPPelaez over 2 years ago
https://github.com/torchmd/torchmd-net - 0.8.0
What's Changed
- Fix Tensornet accuracy bug by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/236
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.7.1...0.8.0
- Python
Published by RaulPPelaez over 2 years ago
https://github.com/torchmd/torchmd-net - 0.7.1
What's Changed
- Update TensorNet-QM9.yaml by @guillemsimeon in https://github.com/torchmd/torchmd-net/pull/230
- Tweak over protective tests by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/232
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.7.0...0.7.1
- Python
Published by RaulPPelaez over 2 years ago
https://github.com/torchmd/torchmd-net - 0.7.0
What's Changed
- Remove dependency on torch_cluster by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/228
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.6.0...0.7.0
- Python
Published by RaulPPelaez over 2 years ago
https://github.com/torchmd/torchmd-net - 0.6.0
What's Changed
- Change matplotlib to matplolib-base to reduce dependencies by @raimis in https://github.com/torchmd/torchmd-net/pull/225
- Unify torch extension compilation so that everything is compiled in setup.py by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/227
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.5.0...0.6.0
- Python
Published by RaulPPelaez over 2 years ago
https://github.com/torchmd/torchmd-net - 0.5.0
What's Changed
- Make OutputModel aware of CUDA graph capturing. by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/214
- Fix module.py by @AntonioMirarchi in https://github.com/torchmd/torchmd-net/pull/223
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.4.0...0.5.0
- Python
Published by RaulPPelaez over 2 years ago
https://github.com/torchmd/torchmd-net - 0.4.0
What's Changed
- Make TensorNet CUDA-graph compatible by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/195
- Use update instead of |= so Trainer is compatible with Python 3.8 by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/218
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.3.0...0.4.0
- Python
Published by RaulPPelaez over 2 years ago
https://github.com/torchmd/torchmd-net - 0.3.0
This release bumps all dependencies to be up to date with the latest conda-forge versions. Also changes the torch extension compilation so that it happens during installation.
What's Changed
- Updating to Lightning 2.0 by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/210
- Compile torch extension in setup.py by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/216
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.2.7...0.3.0
- Python
Published by RaulPPelaez over 2 years ago
https://github.com/torchmd/torchmd-net - Release 0.2.7
Release before updating Lightning dependency
What's Changed
- Fix neighbor extension compilation looking for non-existent backwards.cu by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/204
- Remove dtype parameter, use previously existing "precision" instead by @RaulPPelaez in https://github.com/torchmd/torchmd-net/pull/208
Full Changelog: https://github.com/torchmd/torchmd-net/compare/0.2.6...0.2.7
- Python
Published by RaulPPelaez over 2 years ago
https://github.com/torchmd/torchmd-net - Release 0.2.6
- Python
Published by stefdoerr over 2 years ago