mir-group/allegro

Optimal hyper-parameters

chao1224 opened this issue · 1 comments

chao1224 commented

Hi,
Thank you for providing the code base.
We want to reproduce your results, and we are wondering what are the hyper-parameters you are using for MD17 and QM9 respectively?
For MD17, you mentioned that it should be almost the same with this example.yml file and nequip full.yml file right?

Linux-cpp-lisp commented

Hi @chao1224 ,

Thanks for your interest in our work!

Please see the methods section of our pre-print (https://arxiv.org/abs/2204.05249) which includes all of the hyperparameters used for the experiments in that manuscript.

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