choderalab / modelforge

Infrastructure to implement and train NNPs
https://modelforge.readthedocs.io/en/latest/
MIT License
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Profiling scripts for training/inference #142

Closed wiederm closed 3 weeks ago

wiederm commented 4 weeks ago

Description

Training on larger dataset has high cost associated with each epoch (e.g., ANI2x trained on the ANI2x dataset currently takes ~8h for a single epoch on a GTX 3090). Before committing, we should spend a few days profiling the training pipeline.

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