2nd Open Catalyst Challenge @ NeurIPS 2022

Hi -

Correct, the upcoming test dataset will require predicting adsorption energy - E_ads. As far as releasing reference energies, we have no plans on releasing that information. The training dataset you should be using already corresponds to adsorption energy, so when making test predictions no additional steps are necessary.

Let me know if you have any follow-up questions.

Dear @mshuaibi,
Thank you for your reply. I would also like to know how to calculate the “target_mean” and “target_std” given in /configs/is2re/base.yml, because I notice that the mean and std given by you are slightly different from those set by Graphormer. Are you using different data ranges (e.g., with or without valid data) to calculate the mean and std?

Thanks a lot!

We computed the mean and standard deviation of the IS2RE-All set. No validation data was used. I cant speak to what Graphormer did, but in general we’ve seen little impact regarding the normalization strategies.