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mir-group / allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
https://www.nature.com/articles/s41467-023-36329-y
MIT License
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error on validation lower than on training for aspirin dataset #56

Open heliogabale opened 1 year ago

heliogabale commented 1 year ago

Hello I am using the config /example.yml to train a model on the aspirin dataset. The error (MAE and RMSE) I am getting on the validation set on energy is 5x-10x lower than the one on the training set (MAE). The dataset is shuffled and it uses a random split train/validation . This is true throughout the training ( I am stopping for now at 100 epochs).