How to get the QM9 test MAE

Question

How to get the QM9 test MAE

Closed this issue 2 years ago · 3 comments

Answer 1 · 2023-03-02T13:54:52.000Z

Your work has greatly inspired me. But in the process of fine-tuning, I can't find the place recorded by homo/lumo test mae. Excuse me, am I wrong in any step?

Answer 2 · 2023-03-03T03:53:14.000Z

Maybe I see. Does the test.y need to be multiplied by 1 million?

Answer 3 · 2023-03-12T16:36:12.000Z

Hi @taoquanjin, thanks for your interest! All the metrics are stored in a file called metrics.csv which should be in the log_dir specified for the experiment. The MAE loss for homo/lumo has eV as the units. Alternatively, if you're using weights & biases, all metrics should be logged onto the dashboard. Hope that helps!