### Using `environment.yml`

1. Create the environment using the `environment.yml` file:
   ```bash
   conda env create -f environment.yaml
   ```

2. Activate the environment:
   ```bash
   conda activate diff-bbo
   ```

## Running the Code

To run the code, use the provided shell scripts. Replace `<Task>` with the specific task name you want to run. 

### DesignBench Tasks

```bash
./run_diff_active_tradeoff_parallel.sh <Task>
```

Available tasks: [dkitty, ant, tf-bind-8, tf-bind-10, superconductor]

### Molecular Discovery Task

```bash
./md_run_diff_active_tradeoff_parallel.sh md
```