Can't reproduce AT-AT-CG-CG results
I'm trying to reproduce the AT-AT-CG-CG results from Table 1, but getting much higher errors:
- Paper: force MAE = 0.0993 kcal/mol/Å
- My result: force MAE = 0.3918 kcal/mol/Å (test_neg_dy_l1_loss)
Setup:
- Using best checkpoint: epoch_554_0.4112.ckpt
- 4 GPUs with DDP
- Command:
python test.py checkpoint=/path/to/epoch_554_0.4112.ckpt
Full test metrics:
test_neg_dy_l1_loss: 0.3918
test_total_l1_loss: 0.3963
test_y_l1_loss: 1.2955
What could be wrong? Did anyone manage to reproduce the Table 1 numbers?
Can't reproduce AT-AT-CG-CG results
I'm trying to reproduce the AT-AT-CG-CG results from Table 1, but getting much higher errors:
Setup:
python test.py checkpoint=/path/to/epoch_554_0.4112.ckptFull test metrics:
What could be wrong? Did anyone manage to reproduce the Table 1 numbers?