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microsoft / Graphormer

Graphormer is a general-purpose deep learning backbone for molecular modeling.
MIT License
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Missing training scripts for proteins and protein-ligands #187

Open Curtis-Wu opened 1 month ago

Curtis-Wu commented 1 month ago

Hi,

I noticed that there are only training scripts for property-guided and adsorbate-catalyst but no scripts for training the protein and the protein-ligand model. Would you please kindly fix the issue? Thanks a lot!

shiyu1994 commented 1 month ago

Our current plan is to only provide the inference scripts and checkpoints for proteins and protein-ligands models.

Curtis-Wu commented 1 month ago

Thanks for the clarification! However, I noticed that the inference script is also currently not available as a file supposedly named ./examples/diffusion/train_cli.sh and used for inference is missing from the repository.

Our current plan is to only provide the inference scripts and checkpoints for proteins and protein-ligands models.

amrhamedp commented 1 month ago

@shiyu1994 @volltin can you please check the missing script?