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Which Approach is recommended for Fine-Tuning Molecular Property Prediction #216

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ASIWU opened this issue Apr 18, 2024 · 1 comment
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@ASIWU
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ASIWU commented Apr 18, 2024

I am working on fine-tuning uni-mol for predicting molecular properties and have noticed an inconsistency in the data processing methods provided in the repository. There are some small differences between the smi2_3Dcoords function in the example notebook and the inner_smi2coords function in the conformer.py file within the MolTrain class for unimol_tools.

So, which approach is more recommended for fine-tuning unimol for molecular property prediction — example jupyter notebook or the MolTrain in unimol_tools ?

Best regards,

@Naplessss
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smi2_3dcoords is for conformation diversity for docking initial, we prefer to use inner_smi2coords as just use MMFF force sampling coordinates for fientuning.

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