Datasets:
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README.md
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license: mit
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tags:
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- chemistry
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Here is the dataset used in paper `Scalable Machine Learning Force Fields for Macromolecular Systems Through Long-Range Aware Message Passing` [[link](URL地址)].
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The data is stored in lmdb formate. Taking `md_traj` data as an example, you can load the data as following:
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'mol_b', # The pubchem id of the molecule B
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'distance', # The horizontal distance between the right-most atom of A and the left-most atom of B, unit in Angstrom
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```
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---
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license: mit
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tags:
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- chemistry
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---
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Here is the dataset used in paper `Scalable Machine Learning Force Fields for Macromolecular Systems Through Long-Range Aware Message Passing` [[link](URL地址)].
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The data is stored in lmdb formate. Taking `md_traj` data as an example, you can load the data as following:
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'mol_b', # The pubchem id of the molecule B
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'distance', # The horizontal distance between the right-most atom of A and the left-most atom of B, unit in Angstrom
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...]
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```
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More details can be found in the original paper.
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Code Link: [IQuestLab/E2Former](https://github.com/IQuestLab/E2Former).
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