I am trying to reproduce results on MD17 dataset.
I am using dataset downloaded from http://quantum-machine.org/ and trained on Aspirin molecule using hyperparameters from the paper. The size of the model as for Coll dataset.
I have trained triplets only with direct force prediction model on 1000 random examples but force mae on test set = 0.5267789 kcalmol-1Å-1 = 22.8433025229 EvÅ-1 that is much higher than result in paper 18.0 EvÅ-1 .
What should be the hyperparameters for results reproduction?