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microsoft / Graphormer

Graphormer is a general-purpose deep learning backbone for molecular modeling.
MIT License
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Custom dataset #179

Open itaha01 opened 7 months ago

itaha01 commented 7 months ago

Hi there! I was wondering a bit more about the custom dataset part. I am currently working with molecules and the wavelengths that they are emitting in certain wavelengths. At my disposal, I have the SMILES, wavelengths, and intensities. My question was what kind of input data is needed to implement Graphormer to predict wavelengths and their intensities given SMILES.

I have followed the examples but am not quite sure what the input data is and how one pre-processes personal data into acceptable formats.