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README.md
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This repository comprises a collection of *TrajCast* models, a framework for forecasting molecular dynamics (MD) trajectories using autoregressive equivariant message-passing networks.
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Provided with a starting configuration comprising information about atom types, atomic positions, and velocities, *TrajCast* predicts displacements and new velocities for later state at time interval Δt.
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By rolling-out the predictions of *TrajCast* autoregressivley, a MD trajectory of the system of interest of arbitrary length can be generated. Naturally, using larger time intervals than classical MD simulations, *TrajCast* can generate long trajectories with fewer steps.
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We provide example of how this is and single step inference is done in [this notebook](https://github.
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## Weight and Architecture
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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.
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<p align="center">
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<img src="arch.svg">
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This repository comprises a collection of *TrajCast* models, a framework for forecasting molecular dynamics (MD) trajectories using autoregressive equivariant message-passing networks.
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Provided with a starting configuration comprising information about atom types, atomic positions, and velocities, *TrajCast* predicts displacements and new velocities for later state at time interval Δt.
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By rolling-out the predictions of *TrajCast* autoregressivley, a MD trajectory of the system of interest of arbitrary length can be generated. Naturally, using larger time intervals than classical MD simulations, *TrajCast* can generate long trajectories with fewer steps.
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We provide example of how this is and single step inference is done in [this notebook](https://github.com/IBM/trajcast/examples/inference/forecasting.ipynb).
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## Weight and Architecture
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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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