
DOWNSTREAM APPLICATION 3: Augmenting graph structural encoder

This codebase is a modification of the codebase provided by the following paper: 

#### [Semih Cantürk*](https://semihcanturk.github.io), [Renming Liu*](https://github.com/RemyLau), Olivier Lapointe-Gagné, Vincent Létourneau, Guy Wolf, Dominique Beaini, Ladislav Rampášek

[_Accepted at ICML 2024_](https://proceedings.mlr.press/v235/canturk24a.html)

The original codebase can be found here: https://github.com/G-Taxonomy-Workgroup/GPSE/tree/main 


# Create a conda environment for this project
conda create -n gpse -f environment.yml

## Pretrain

```bash
sh run/pretrain.sh
```

### Run downstream evaluations

```bash
sh run/mol_bench.sh
```

