conda create -n torchmdnet
conda activate torchmdnet
conda install pytorch torchvision cudatoolkit=10.1 -c pytorch
conda install pyyaml ipython scikit-learn tqdm
pip install pytorch-lightning
pip install torchmdnet
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TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.
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michaellili/torchmd-net
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TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.
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