mixture_of_experts/README.md

MoE tutorial data

Small labelled subsets for the MoE training and inference tutorial.

Files:

• aspirin_train.xyz: first 8 frames from experiments/data/rmd17_aspirin_train.xyz
• aspirin_val.xyz: first 4 frames from experiments/data/rmd17_aspirin_val.xyz
• aspirin_test.xyz: first 4 frames from experiments/data/rmd17_aspirin_test.xyz
• 3bpa_train.xyz: first 8 frames from experiments/data/3bpa_train_300K.xyz
• 3bpa_val.xyz: frames 0-3 from experiments/data/3bpa_test_1200K.xyz
• 3bpa_test.xyz: frames 4-7 from experiments/data/3bpa_test_1200K.xyz

All files are extended XYZ files with energy and force labels.