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Autonomous Generation of Reactions and Species-VAE

AGoRaS-VAE

Dependencies

To run this easily you will need poetry. If not you can check out the pyproject.toml file to see what packages are needed. But If you do decide to install poetry just follow the directions below.

Installation

Step 1.

Clone the repository locally

Step 2.

Check if poetry is in your Path

Step 3.

Create a virtual environment with the necessary dependencies.

To do this all you have to do is run

poetry install

poetry shell

from the command line of your choice i.e. bash, cmd, powershell

Train the model

To train the model and generate new equations run

poetry run python models\AGoRaS_VAE.py

This will save the model, encoder and generator separately inside the models directory. This allows for the user to load the generator at any time to continue generating new equations.

Examples of how to use the generator to generate new equations see generate_equations function in src.equation_generation

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