Could you provide the original HOMO and LUMO energy in PCQM4M-LSC?

snap-stanford / ogb

Benchmark datasets, data loaders, and evaluators for graph machine learning

https://ogb.stanford.edu

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Could you provide the original HOMO and LUMO energy in PCQM4M-LSC? #132

Closed mengliu1998 closed 3 years ago

mengliu1998 commented 3 years ago

Hi,

I found that there is only the HOMO-LUMO gap energy in the dataset. Could you provide the original HOMO and LUMO energy in PCQM4M-LSC?

Thank you in advance.

weihua916 commented 3 years ago

Hi, during the competition, we do not provide those values. We can provide all the information (including the other quantum values) after the contest.

mengliu1998 commented 3 years ago

Okay. Thank you for your response.

weihua916 commented 3 years ago

Thanks for understanding. We are trying to strike a good balance between practical usefulness and generality and simplicity of ML task.