About 3D Information for PCQM4M-LSC

[Ranceeeee]

Hello OGB team, I saw your 3D information about all the molecules in the training set provided by the competition. For test-challenge dataset, can we get 3D information and use it ourselves?

[weihua916]

Hi! This is a great question. You can as long as you follow the rule.
Your test inference time, including the time to generate 3D structure, should not exceed the budget.

[PierreHao]

hi @weihua916 , that means we could use rdkit to get the 3D position if time allows? But I have found the information "test-time inference needs to be performed without explicit 3D information".

[weihua916]

Yes, you can use rdkit or whatever package, as long as it is within the budget.

[weihua916]

But I have found the information "test-time inference needs to be performed without explicit 3D information".

This means your test input is 2D molecular graph (SMILES string) and no 3D information is given, but your model can use 3D information if you can generate it yourself.