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Custom dataset #179

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itaha01 opened this issue Feb 28, 2024 · 2 comments
Open

Custom dataset #179

itaha01 opened this issue Feb 28, 2024 · 2 comments

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@itaha01
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itaha01 commented Feb 28, 2024

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.
@DawnJYe
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DawnJYe commented Dec 30, 2024

Hi，Do you solve it？

@itaha01
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itaha01 commented Jan 6, 2025

Unfortunately, no. There were too many modifications needed to proceed.

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@itaha01 @DawnJYe