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jannisborn authored Jul 11, 2023
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```
*NOTE*: This is *dummy* example, do not use "as is" :warning: Substitute the train/test data path to point to your files. You can inspect the format of the example file to see the needed format (`.csv` with the first column called "text" and one or multiple property columns). Adjust the remaining arguments as desired. See full API [here](https://gt4sd.github.io/gt4sd-core/api/gt4sd.training_pipelines.regression_transformer.core.html).

*NOTE*: Substitute the `--model_path` to the directorry of the pretrained model. GT4SD provides RT models pretrained on:
*NOTE*: Substitute the `--model_path` to the directory of the pretrained model. GT4SD provides RT models pretrained on:
- **small molecules**: `qed`, `esol`, `crippen_logp` ) or multiple ( `logp_and_synthesizability`, `cosmo_acdl`, `pfas`) properties
- **proteins**: `stability`
- **chemical reactions**: `uspto`
- **polymers**: `rop_catalyst` and `block_copolymer`, both described in [Park et al., (2022; ChemRxiv)](https://chemrxiv.org/engage/chemrxiv/article-details/62b60865e84dd185e60214af)
- **polymers**: `rop_catalyst` and `block_copolymer`, both described in [Park et al., (2023; Nature Communications)](https://www.nature.com/articles/s41467-023-39396-3)
For details on these model versions, see the [HF spaces app](https://huggingface.co/spaces/GT4SD/regression_transformer).

*NOTE*: :warning: The above assumes that you have the `qed` model cached locally. If this is not the case, run an inference to trigger the caching mechanism:
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For details on this methodology see:

```bib
@article{born2022regression,
title={Regression Transformer enables concurrent sequence regression and generation for molecular language modeling},
@article{born2023regression,
title={Regression Transformer enables concurrent sequence regression and generation for molecular language modelling},
author={Born, Jannis and Manica, Matteo},
journal={Nature Machine Intelligence},
note={Article in press. arXiv preprint arXiv:2202.01338},
year={2023}
year={2023},
month={04},
day={06},
volume={5},
number={4},
pages={432--444},
doi={10.1038/s42256-023-00639-z},
url={https://doi.org/10.1038/s42256-023-00639-z},
}
```

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