Graph Machine Learning
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chemistry
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@@ -13,7 +13,7 @@ datasets:
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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.ibm.com/AD-TrajCast/trajcast/blob/update_examples/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.ibm.com/AD-TrajCast/trajcast).
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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">