Application for regression tasks

[sangyeon-hits]

Hello! Is there a way to train a model for multi-task regression? And will it be desirable to do so with SGNN-EBM?

I'd like to train a property predictor that predicts two or so properties for molecules, where those properties are presumably highly correlated, considering their similar physics.

I'd be grateful to have some advice about the two questions.

[chao1224]

Hi @sangyeon-hits,

Yes, SGNN-EBM can be naturally adopted for regression tasks. The high-level idea is as follows:

• For SGNN in Eq 8, the objective stays the same with neg-log-likelihood. The only change is MSE instead of BCE.
• For EBM in Eq 9 10, the objective also stays the same.

[sangyeon-hits]

Thank you very much for the quick reply.

Great to know it'll also work for regressions.

Could you advise which parts of the code I should amend?
I've quickly looked through the code, but it seems a bit involved, so I'd like to get some help.