deepmodeling / deepmodeling/Uni-Mol
Please make an ipynb example for molecular property regression prediction.
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Description
The ipynb file has only classification learning examples... I want to perform regression prediction on molecular property values(non-binary, predict continuous values).
Therefore, it would be appreciated if you could provide an example source or notebook file for regression prediction. Also, rmse is not implemented for regression prediction in unimol-tool. I would appreciate it if you could check this again.
Finally, we also want to know whether it is possible to perform prediction of the values of two properties for a single molecule.
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