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committedJul 29, 2024
Environment installation procedure
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‎README.md

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@@ -7,6 +7,19 @@ Molecular representation is a foundational element in our understanding of the p
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The data is available at https://drive.google.com/drive/folders/1cDTih3LFKu5vEmoy6EvtoTgif9dE1_HV?usp=share_link
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## Environment
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PyG is very tricky to install, so usually we use the following installation commands:
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```bash
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conda install pytorch torchvision torchaudio cudatoolkit=10.2 -c pytorch -c nvidia
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conda install pyg -c pyg
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conda install -c conda-forge pytorch-lightning
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```
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Please, make sure that your are using 1.x version of PyTorch Lightning.
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## Steps to reproduce the results
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### Step 1: data preparation

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