updated installation instructions

README.md

@@ -17,12 +17,13 @@ mamba install tblite-python -c conda-forge
 # Update pip
 python -m pip install --upgrade pip
 # Install PyTorch family
-python -m pip install torch torchvision torchaudio
+python -m pip install torch==2.0.1+cu117 --extra-index-url https://download.pytorch.org/whl/cu117
 python -m pip install pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv -f https://data.pyg.org/whl/torch-2.0.0+cu117.html
 # Install DGL (see https://www.dgl.ai/pages/start.html)
 python -m pip install dgl -f https://data.dgl.ai/wheels/cu117/repo.html
 # Requirements to run
-python -m pip install numpy pandas hydra-core tqdm torchtyping six xtb scikit-learn torchani pytorch3d rdkit wurlitzer wandb matplotlib dgllife ultranest
+python -m pip install numpy pandas hydra-core tqdm torchtyping six xtb scikit-learn torchani==2.2.3 rdkit wurlitzer wandb matplotlib dgllife ultranest
+python -m pip install -U --no-deps pytorch3d==0.3.0
 ```
 
 ## Training