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materialsvirtuallab / megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
BSD 3-Clause "New" or "Revised" License
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Multi-output Regression #313

Open Pravanop opened 2 years ago

Pravanop commented 2 years ago

Can MEGNET handle multi-output regression targets?

chc273 commented 2 years ago

@Pravanop Yes, you can try set "ntarget" in the constructor. https://github.com/materialsvirtuallab/megnet/blob/3d4b9765c723b70567a6a370f23be2665ba39b24/megnet/models/megnet.py#L46

pzhanggit commented 2 years ago

Do you have the performance MAE results of multi-output regression on the benchmark datasets? Thanks

chc273 commented 2 years ago

@pzhanggit no, we do not

pzhanggit commented 2 years ago

@pzhanggit no, we do not

Thx