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Update README.md
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jbhayet authored Mar 20, 2024
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To train a simple deterministic model:

```
python tests/train_deterministic.py
python scripts/train_deterministic.py
```

To train a simple deterministic model with variances as output (DG):

```
python tests/train_deterministic_gaussian.py
python scripts/train_deterministic_gaussian.py
```

To train a model made of an ensemble of DGs (DGE):

```
python tests/train_ensembles.py
python scripts/train_ensembles.py
```

To train a deterministic model with dropout at inference (DD):
```
python tests/train_dropout.py
python scripts/train_dropout.py
```

To train a deterministic-variational model (DV):
```
python tests/train_variational.py
python scripts/train_variational.py
```


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With any of the training scripts above, you can use the '--no-retrain' option to produce testing results

```
python tests/train_ensembles.py --no-retrain --pickle --examples 10
python scripts/train_ensembles.py --no-retrain --pickle --examples 10
```

## Calibration: a postprocess step
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```
# training the desired model
$ python tests/train_torch_deterministic_gaussian.py --pickle --no-retrain
$ python scripts/train_torch_deterministic_gaussian.py --pickle --no-retrain
# calibration postprocess
$ python tests/test_calibration.py --test-name="deterministicGaussian" --gaussian-isotonic
$ python scripts/test_calibration.py --test-name="deterministicGaussian" --gaussian-isotonic
... alphas computation prints ...
Before Recalibration: MACE: 0.21261, RMSCE: 0.25398, MA: 0.22324
After Recalibration: MACE: 0.00417, RMSCE: 0.00511, MA: 0.00381
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* Modify *bitrap_np_ETH.yml* lines 30 and set the path to where the .json file is located. You may also change BATCH_SIZE or NUM_WORKERS
* To train bitrap, run
```
python tests/train_bitrap.py --config_file bitrap_np_ETH.yml --seed n
python scripts/train_bitrap.py --config_file bitrap_np_ETH.yml --seed n
```
By changing the seed, you will be building different models for an ensemble.

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