Cōnstellātiō

This is the repository used by the chem-ensamble project. The name "cōnstellātiō" means "set of stars" in Latin.

Constellatio is developed by Alán Aspuru-Guzik's group at the University of Toronto.

Add a new model

Here, you can add a model to be trained by the orion network. To do so, follow these steps:

1. Under models/, create a new folder my_folder. Here, you can add all the models you would like to deploy. If you already have a folder, skip to step 3.

2. Create an __init__.py file for your module. Then, add it to models/info_models.py with

   # Import your model
   import constellatio.models.my_folder as my_folder
   
   ...
   # Add your module to the list of modules
   model_modules = [..., my_folder]

3. Create a my_model.py file under models/my_folder. Here, you can define your nn.Module (or any subclass of it, such as LightningModule).

   import torch.nn as nn
   
   class MyModel(nn.Module):
       def __init__(self):
           super().__init__()
           # Define your model here
   
       def forward(self, x):
           # Define your forward pass here
           return x

4. Add the model defined in my_model.py to models/my_folder/__init__.py

   from .my_model import MyModel

Add a new dataset

Here, you can add a new dataset to be used by the orion network. To do so, follow these steps:

1. Create a new file under datasets/ with the name of your dataset.

2. [WIP]

Authors:

• Luis Mantilla
• Marko Huang