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zaixizhang / MGSSL

Official implementation of NeurIPS'21 paper"Motif-based Graph Self-Supervised Learning for Molecular Property Prediction"
Apache License 2.0
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fingerprint #4

Closed rohanvarm closed 1 year ago

rohanvarm commented 2 years ago

Hi is there an easy way to extract just the fingerprints given the pretrained model?

zaixizhang commented 1 year ago

The fingerprints or the embeddings of the molecules can be obtained easily by feeding the molecules into the pretrained model.