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README.md
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@@ -23,26 +23,3 @@ We present `pos-egnn`, a Position-based Equivariant Graph Neural Network foundat
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Besides the model weigths `pos-egnn.v1-6M.pt`, which can be downloaded from [HuggingFace](https://huggingface.co/ibm-research/materials.pos-egnn), we also provide examples for performing inference, feature extraction and molecular dynamics simulation with the model (`example.ipynb`).
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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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## Table of Contents
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1. [**Getting Started**](#getting-started)
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2. [**Example**](#example)
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## Getting Started
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Follow these steps to replicate our environment and install the necessary libraries:
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First, make sure to have Python 3.11 installed. Then, to create the virtual environment, run the following commands:
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```bash
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python3.11 -m venv env
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source env/bin/activate
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```
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Run the following command to install the library dependencies.
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```bash
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pip install -r requirements.txt
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```
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## Example
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Please refer to the `example.ipynb` for a step-by-step demonstration on how to perform inference, feature extraction and molecular dynamics simulation with the model.
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Besides the model weigths `pos-egnn.v1-6M.pt`, which can be downloaded from [HuggingFace](https://huggingface.co/ibm-research/materials.pos-egnn), we also provide examples for performing inference, feature extraction and molecular dynamics simulation with the model (`example.ipynb`).
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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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