Torchani Versions Save

Accurate Neural Network Potential on PyTorch

0.9

4 years ago
  • The package name of PyTorch has changed from torch-nightly to torch, we update it respectively (#295, #294)
  • Add new experimental data API that has much less memory usage and much better performance (#284, #299)
  • Example files now reproduce NeuroChem results after taking out the outlier energy conformers (#287)
  • Accelerate angular AEV computation and reduce memory cost (#290)
  • Remove all large files and stop using git-lfs (#289)

0.8

4 years ago
  • Support PyTorch new torch.bool datatype. (#278) Warning: Boolean tensor is a breaking change introduced in PyTorch, TorchANI has to be updated to run on the latest PyTorch, otherwise it will produce wrong results.
  • Improve TorchANI to be more close to NeuroChem. Update examples respectively. Also, provide helper functions. (#283, #282, #280, #279, #275, #261, #259, #255, #245, #263)
  • Add example for energy/force training. (#249, #240, #238, #233)
  • Bug fixed in AdamW implementation. (#261)
  • Dataset related API has changed, see the new API doc for detail. Its implementations are also improved. (#230, #231, #232, #236, #237, #250, #257, #272)
  • Builtin models API has changed, and implementation improved. (#252, #266)
  • Fix a bug of not having torchani.data when ignite is not installed. (#256)

0.7

5 years ago
  • Experimental support for weight decay (#223)
  • Add example of training ANI models by manually writing training loops that has the same configuration as NeuroChem (#224)
  • Use torch.utils.tensorboard to replace tensorboardX (#224)
  • h5py and pytorch-ignite-nightly are removed from dependencies, so that inference-only application do not need to install them (#224)
  • MAE vs MaxAE are clarified in NeuroChem trainer (#225)
  • Support mode computation in vibrational_analysis(#228)

0.6

5 years ago
  • Fix bug of analytical stress of PBC (#221)
  • Add support for analytical hessian and vibrational analysis (#222)

0.5

5 years ago
  • Fix a bug on PBC (#214)
  • Add support for analytical stress (#218)

0.4.2

5 years ago
  • Fix ase interface on GPU (#212)

0.4.1

5 years ago
  • Further performance improvements (#202, #204, #205, #206,#207)
  • Use a stable API torch.unique_consecutive to replace the temporary unique in most recent nightly PyTorch (#209)

0.4

5 years ago
  • Rewrite AEVComputer to improve performance and reduce memory usage (#197)

Note that this release use a very new PyTorch operator torch.repeat_interleave and a very new temporary API torch._unique_dim2_temporary_will_remove_soon. Please make sure you update your nightly PyTorch before updating TorchANI. New version of TorchANI will be released when torch._unique_dim2_temporary_will_remove_soon is removed to make sure TorchANI always work with latest nightly PyTorch.

0.3.1

5 years ago
  • Inference on Python 2.7 (#171 , #172)

0.3

5 years ago