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README.md
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Nature Communications, 15(1), January 2024. ISSN: 2041-1723.
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URL: https://dx.doi.org/10.1038/s41467-023-43720-2.
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## How to Use
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For complete usage instructions and more information, please refer to our [documentation](https://
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## Model architecture
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| Parameter | Value | Description |
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|--------------------|----------|--------------------------------------------------------------------------|
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For more information about ViSNet hyperparameters,
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please refer to our [documentation](https://
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## Training
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Training is performed over 220 epochs, with an exponential moving average (EMA) decay rate of 0.99.
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The model employs a Huber loss function with scheduled weights for the energy and force components.
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For more information about the optimizer,
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please refer to our [documentation](https://
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## Dataset
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| Parameter | Value | Description |
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|-----------------------------|-------|--------------------------------------------|
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This model was trained on the [SPICE2_curated dataset](https://huggingface.co/datasets/InstaDeepAI/SPICE2-curated).
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For more information about dataset configuration
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please refer to our [documentation](https://
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## License summary
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Nature Communications, 15(1), January 2024. ISSN: 2041-1723.
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URL: https://dx.doi.org/10.1038/s41467-023-43720-2.
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## How to Use
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For complete usage instructions and more information, please refer to our [documentation](https://instadeepai.github.io/mlip)
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## Model architecture
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| Parameter | Value | Description |
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|--------------------|----------|--------------------------------------------------------------------------|
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For more information about ViSNet hyperparameters,
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please refer to our [documentation](https://instadeepai.github.io/mlip/api_reference/models/visnet.html#mlip.models.visnet.config.VisnetConfig)
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## Training
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Training is performed over 220 epochs, with an exponential moving average (EMA) decay rate of 0.99.
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The model employs a Huber loss function with scheduled weights for the energy and force components.
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For more information about the optimizer,
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please refer to our [documentation](https://instadeepai.github.io/mlip/api_reference/training/optimizer.html#mlip.training.optimizer_config.OptimizerConfig)
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## Dataset
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| Parameter | Value | Description |
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|-----------------------------|-------|--------------------------------------------|
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This model was trained on the [SPICE2_curated dataset](https://huggingface.co/datasets/InstaDeepAI/SPICE2-curated).
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For more information about dataset configuration
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please refer to our [documentation](https://instadeepai.github.io/mlip/api_reference/data/dataset_configs.html#mlip.data.configs.GraphDatasetBuilderConfig)
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## License summary
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