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README.md
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> **_Note_:**
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> We provide each model based on two different O(3) backends: [e3nn](https://github.com/e3nn/e3nn) and [cuEquivariance](https://docs.nvidia.com/cuda/cuequivariance/). Choose the state dictionary and config.yaml dependent on whether you have CUDA and cuEquivariance installed. Please note that depending on the device used to initialize a model with the cuEquivariance backend, some parameter names may differ.
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Below we provide an overview of our architecture. For more information we refer to our [preprint](https://arxiv.org/) and [code](https://github.com/IBM/trajcast).
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<p align="center">
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<img src="arch.svg">
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If you decide to use this dataset, please consider citing our preprint
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```
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@misc{
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title={Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks},
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author={
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year={2025},
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eprint={
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archivePrefix={arXiv},
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primaryClass={
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url={https://arxiv.org
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}
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```
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> **_Note_:**
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> We provide each model based on two different O(3) backends: [e3nn](https://github.com/e3nn/e3nn) and [cuEquivariance](https://docs.nvidia.com/cuda/cuequivariance/). Choose the state dictionary and config.yaml dependent on whether you have CUDA and cuEquivariance installed. Please note that depending on the device used to initialize a model with the cuEquivariance backend, some parameter names may differ.
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Below we provide an overview of our architecture. For more information we refer to our [preprint](https://www.arxiv.org/abs/2503.23794) and [code](https://github.com/IBM/trajcast).
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<p align="center">
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<img src="arch.svg">
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If you decide to use this dataset, please consider citing our preprint
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```
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@misc{thiemann2025Force-Free,
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title={Force-Free Molecular Dynamics Through Autoregressive Equivariant Networks},
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author={Fabian L. Thiemann and Thiago Reschützegger and Massimiliano Esposito and Tseden Taddese and Juan D. Olarte-Plata and Fausto Martelli},
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year={2025},
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eprint={2503.23794},
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archivePrefix={arXiv},
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primaryClass={physics.comp-ph},
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url={https://arxiv.org/abs/2503.23794},
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}
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```
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