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update readme
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sfluegel committed Nov 24, 2023
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Expand Up @@ -24,4 +24,22 @@ python -m chebai fit --config=[path-to-your-tox21-config] --trainer.callbacks=co

```
python -m chebai train --config=[path-to-your-tox21-config] --trainer.callbacks=configs/training/default_callbacks.yml --ckpt_path=[path-to-model-with-ontology-pretraining]
```
```

## Features on branch `features-sfluegel`
### Cross-validation
Use inner cross-validation by not splitting between test and validation sets at dataset creation,
but using k-fold cross-validation at runtime. This creates k models with separate metrics and checkpoints.
For training with `k`-fold cross-validation, use the `cv-fit` subcommand and the options
```
--data.init_args.inner_k_folds=k --n_splits=k
```
### Chebi versions
Change the chebi version used for all sets (default: 200):
```
--data.init_args.chebi_version=VERSION
```
To change only the version of the train and validation sets independently of the test set, use
```
--data.init_args.chebi_version_train=VERSION
```

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