* Smith JS, Isayev O, Roitberg AE. ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost. Chemical science. 2017;8(4):3192-203.
TorchANI is a pytorch implementation of ANI. It is currently under alpha release, which means, the API is not stable yet. If you find a bug of TorchANI, or have some feature request, feel free to open an issue on GitHub, or send us a pull request.
# Install
TorchANI requires the master branch of PyTorch, which means:
* The pytorch installed by `pip install` or `conda install` would not work.
* You need to compile install the latest pytorch, see [official instructions](https://github.com/pytorch/pytorch#from-source).
* Some update to TorchANI might require the user to recompile install the latest PyTorch. Before submitting a bug report, make sure you are running the latest PyTorch.
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@@ -21,7 +18,15 @@ After installing the correct PyTorch, all you need is clone the repository and d
pip install .
```
# Development
# Paper
The original ANI-1 paper is:
* Smith JS, Isayev O, Roitberg AE. ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost. Chemical science. 2017;8(4):3192-203.
We are planning a seperate paper for TorchANI, it will be available when we are ready for beta release of TorchANI.
# Note to TorchANI developers
Never commit to the master branch directly. If you need to change something, create a new branch, submit a PR on GitHub.