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Thank you for your work on the efficient way to predict the ML method for the molecular system.
But, I couldn't reproduce the paper.
I found that Jarvis summarizes QM9 datasets with normalization, and I issued in jarvis.
I tested ALIGNN, but cannot reproduce it for the unnormalized QM9 datasets.
Only the normalized QM9 dataset provided by Jarvis works to reproduce prediction values in paper.
gasteigerjo
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