search

deepmodeling / Uni-Mol

Official Repository for the Uni-Mol Series Methods
MIT License
728 stars 128 forks source link

Please make an ipynb example for molecular property regression prediction. #152

Open kikikikikinanana opened 1 year ago

kikikikikinanana commented 1 year ago

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.

Naplessss commented 1 year ago

Hi kikikikikinanana, for property prediction, you can refer to unimo-tools with more easy-use and warpper.

kikikikikinanana commented 1 year ago

Hi kikikikikinanana, for property prediction, you can refer to unimo-tools with more easy-use and warpper.

Is it possible to perform molecular feature regression prediction with unimol_tool by using the properties of the molecule A' A'' A''' A'''' for the molecule A? This is because the header of the csv file says that only SMILES and TARGET can be entered.

Naplessss commented 1 year ago

do you mean custom conformers?