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microsoft / Graphormer

Graphormer is a general-purpose deep learning backbone for molecular modeling.
MIT License
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PIDP #190

Open cuicuix opened 4 months ago

cuicuix commented 4 months ago

Hello,is the PIDP model trained using 1000 MD data not provided? How is the protein label energy value obtained?

zhengsx commented 4 months ago

energy label is obtained by force field. You may refer to the paper for the specific FF we used, but others may work well too.