trajpred-bdl

Training

To train the deterministic model:

python tests/train_torch_deterministic.py 

To train the deterministic model with variances as output:

 python3 tests/train_torch_deterministic_with_variances.py

To train the ensemble model and calibrate the uncertainties:

python tests/train_torch_ensembles_calibration.py

Testing

python3 tests/train_torch_deterministic_with_variances.py  --no-retrain --pickle  --examples 10