Frame Averaging Energy Reduction Bugfix #205
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… add missing key to faenet data if not present
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This doesn't seem to have the stuff from #204 - can you rebase? |
…net-bugfix-energy-reduction
laserkelvin
requested changes
May 6, 2024
laserkelvin
approved these changes
May 6, 2024
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Currently, when frame averaging is uses, the predicted energy values are stored in a list because each frame will have an associated prediction. When reduced, this would collapse all of the predictions into a single scalar value, instead of a scalar value per sample in a batch. This PR addresses this issue by concatenating all predicted energy outputs prior to the reduction.
This PR also adds tests for FAENet for this specific bug as well as general forward pass checks for the applicable datasets.
This PR adds a check to keys in a batch, and includes
natomsif not present, inside of theread_batchof FAENet itself.