Experimenting and learning with pytorch, pytorch geometric, pytorch lightning... Eventually, I'd like to work with the above tools and molecular graphs.
I'm running this in a Conda environment with Python 3.10.9 and the following packages:
- PyTorch
- PyTorch Geometric (for graph neural networks)
- Pytorch-Lightning (automating training and evaluation loops, adding early stopping and other callbacks...)
- RDKit (managing molecules)
- Ax (library for bayesian optimization)
- OGB (Open Graph Benchmark)
Currently, Ax, RDKit and OGB are not necessary, I have added them for convenience.
Installed with:
conda install -y pytorch torchvision torchaudio pytorch-cuda=11.7 -c pytorch -c nvidia
conda install -y pyg -c pyg
conda install -y pytorch-lightning rdkit -c conda-forge
pip install ax-platform
pip install ogb