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README.md
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pipeline_tag: graph-ml
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tags:
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- chemistry
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---
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# Position-based Equivariant Graph Neural Network (`pos-egnn`)
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This repository contains PyTorch source code for loading and performing inference using the `pos-egnn`, a foundation model for Chemistry and Materials.
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Besides the model weigths `pos-egnn.v1-6M.pt` (download from [HuggingFace](https://huggingface.co/ibm-research/materials.pos-egnn)), we also provide an `example.ipynb` notebook (download from [GitHub](https://github.com/ibm/materials)), which demonstrates how to perform inference, feature extraction and molecular dynamics simulation with the model.
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For more information, please reach out to rneumann@br.ibm.com and/or flaviu.cipcigan@ibm.com
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pipeline_tag: graph-ml
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tags:
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- chemistry
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- diffusers
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---
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# Position-based Equivariant Graph Neural Network (`pos-egnn`)
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This repository contains PyTorch source code for loading and performing inference using the `pos-egnn`, a foundation model for Chemistry and Materials.
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Besides the model weigths `pos-egnn.v1-6M.pt` (download from [HuggingFace](https://huggingface.co/ibm-research/materials.pos-egnn)), we also provide an `example.ipynb` notebook (download from [GitHub](https://github.com/ibm/materials)), which demonstrates how to perform inference, feature extraction and molecular dynamics simulation with the model.
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For more information, please reach out to rneumann@br.ibm.com and/or flaviu.cipcigan@ibm.com
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