microsoft / microsoft/Graphormer
Custom dataset
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- Dominant language
- Python
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Description
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.
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- Read the whole issue, then the project's contributing guide.
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Research direction
Start by reviewing the repository examples that cover custom datasets and identify the expected representation of SMILES and target values. Clarify how wavelengths and intensities should be structured and preprocessed before training. Done means the custom-dataset guidance explains the accepted input format and preprocessing path for this molecular use case.
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Assessment
- Tech stack
- python
- Domain
- data, machine-learning
- Issue type
- Documentation
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100