diff --git a/README.md b/README.md index 6d3b52f..8054e32 100644 --- a/README.md +++ b/README.md @@ -26,7 +26,9 @@ For training a downstream model on the fingerprints see [`./notebooks/downstream ## Installation ### Pip +When used with cuda, use `nvcc --version` to see which version of the driver is installed on your machine, to select the wheel (cuXXX): ``` +pip install torch-sparse torch-cluster torch-scatter -f https://pytorch-geometric.com/whl/torch-2.3.0+cu124.html pip install minimol ``` diff --git a/notebooks/downstream_adaptation.ipynb b/notebooks/downstream_adaptation.ipynb index 63c33d6..f6185c6 100644 --- a/notebooks/downstream_adaptation.ipynb +++ b/notebooks/downstream_adaptation.ipynb @@ -17,7 +17,12 @@ "metadata": {}, "outputs": [], "source": [ - "%pip install PyTDC" + "# change cuXXX to the cuda driver version installed on your machine\n", + "%pip install torch-sparse torch-cluster torch-scatter -f https://pytorch-geometric.com/whl/torch-2.3.0+cu121.html\n", + "%pip install hydra-core\n", + "%pip install graphium==2.4.7\n", + "%pip install minimol\n", + "%pip install pytdc" ] }, {