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If a PES file used to train a NN or GP has geometries without energies and a model is trained, one gets NaNs during training:
Hyperparameters: {'layers': (16, 16), 'morse_transform': {'morse': False}, 'pip': {'pip': False}, 'scale_X': {'activation': 'tanh', 'scale_X': 'mm11'}, 'scale_y': 'mm01', 'lr': 0.5} Epoch 1 Validation RMSE (cm-1): nan Epoch 2 Validation RMSE (cm-1): nan Epoch 3 Validation RMSE (cm-1): nan Epoch 4 Validation RMSE (cm-1): nan Epoch 5 Validation RMSE (cm-1): nan Epoch 6 Validation RMSE (cm-1): nan Epoch 7 Validation RMSE (cm-1): nan Epoch 8 Validation RMSE (cm-1): nan Epoch 9 Validation RMSE (cm-1): nan Epoch 10 Validation RMSE (cm-1): nan Epoch 11 Validation RMSE (cm-1): nan
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If a PES file used to train a NN or GP has geometries without energies and a model is trained, one gets NaNs during training:
The text was updated successfully, but these errors were encountered: