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Update README.md (#294)
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* Update README.md

* Update index.rst
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guillemsimeon authored Feb 28, 2024
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37 changes: 25 additions & 12 deletions README.md
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Expand Up @@ -86,6 +86,31 @@ CUDA_VISIBLE_DEVICES=0,1 torchmd-train --conf torchmd-net/examples/ET-QM9.yaml.y
If you use TorchMD-NET in your research, please cite the following papers:

#### Main reference

```
@misc{pelaez2024torchmdnet,
title={TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations},
author={Raul P. Pelaez and Guillem Simeon and Raimondas Galvelis and Antonio Mirarchi and Peter Eastman and Stefan Doerr and Philipp Thölke and Thomas E. Markland and Gianni De Fabritiis},
year={2024},
eprint={2402.17660},
archivePrefix={arXiv},
primaryClass={cs.LG}
}
```

#### TensorNet

```
@inproceedings{simeon2023tensornet,
title={TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials},
author={Guillem Simeon and Gianni De Fabritiis},
booktitle={Thirty-seventh Conference on Neural Information Processing Systems},
year={2023},
url={https://openreview.net/forum?id=BEHlPdBZ2e}
}
```

#### Equivariant Transformer
```
@inproceedings{
tholke2021equivariant,
Expand Down Expand Up @@ -115,18 +140,6 @@ url={https://openreview.net/forum?id=zNHzqZ9wrRB}
}
```

#### TensorNet

```
@inproceedings{simeon2023tensornet,
title={TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials},
author={Guillem Simeon and Gianni De Fabritiis},
booktitle={Thirty-seventh Conference on Neural Information Processing Systems},
year={2023},
url={https://openreview.net/forum?id=BEHlPdBZ2e}
}
```

## Developer guide

### Implementing a new architecture
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44 changes: 30 additions & 14 deletions docs/source/index.rst
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Expand Up @@ -10,6 +10,36 @@ Cite
If you use TorchMD-NET in your research, please cite the following papers:

Main reference
~~~~~~~~~

.. code-block:: bibtex
@misc{
pelaez2024torchmdnet,
title={TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations},
author={Raul P. Pelaez and Guillem Simeon and Raimondas Galvelis and Antonio Mirarchi and Peter Eastman and Stefan Doerr and Philipp Thölke and Thomas E. Markland and Gianni De Fabritiis},
year={2024},
eprint={2402.17660},
archivePrefix={arXiv},
primaryClass={cs.LG}
}
TensorNet
~~~~~~~~~

.. code-block:: bibtex
@inproceedings{
simeon2023tensornet,
title={TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials},
author={Guillem Simeon and Gianni De Fabritiis},
booktitle={Thirty-seventh Conference on Neural Information Processing Systems},
year={2023},
url={https://openreview.net/forum?id=BEHlPdBZ2e}
}
Equivariant Transformer
~~~~~~~~~~~~~~

.. code-block:: bibtex
Expand Down Expand Up @@ -43,20 +73,6 @@ Graph Network
month = sep
}
TensorNet
~~~~~~~~~

.. code-block:: bibtex
@inproceedings{
simeon2023tensornet,
title={TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials},
author={Guillem Simeon and Gianni De Fabritiis},
booktitle={Thirty-seventh Conference on Neural Information Processing Systems},
year={2023},
url={https://openreview.net/forum?id=BEHlPdBZ2e}
}
.. toctree::
:hidden:
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