# Transformers with Substructure Learning
This repo includes scripts for training three different models, transformers, Morgangen and SmilesGraphs. To run training with example data run the following command:

```commandline
python train_lm.py  # transformers
python train_morgan.py  # morgangen
python train_smilesgraph.py  # smilesgraphs
```

To run with 100 SMILES from Zinc, please download the data at this [location](annonymized).

# Evaluation on 22 [ADMET](https://tdcommons.ai/benchmark/admet_group/overview/) datasets.
To run evaluation on the admet dataset run the following commands:
```commandline
python -u -m downstream.train_smilesgraph_cv.py # smilesgraph evaluation
python -u -m downstream.train_lm_cv.py # transformers evaluation
python -u -m downstream.train_morgangen_cv.py # morgangen evaluation
```
To provide pretrained models, first download the models from this [links](annonymized)
 and the provide the training scripts with the flag ```--checkpoint``` and point to the location of the models.


