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Contributing to VAE for Molecule Discovery

Thanks for your interest! Here's how to help.

Ways to Contribute

  • Report bugs: Something not running in Colab? Open an issue.
  • Suggest improvements: Better models, visualizations, or techniques.
  • Fix issues: Check the Issues tab.
  • Improve docs: Clarify explanations, fix typos, add examples.

Setup

This project runs in Google Colab — no local setup required:

  1. Open the notebook in Colab via the link in the README
  2. Run all cells
  3. Make your changes

For local development:

git clone https://github.com/DrKenReid/VAE-for-Molecule-Discovery.git
pip install -r requirements.txt
jupyter notebook

PR Guidelines

  • Keep notebooks clean — restart kernel and run all before committing.
  • Clear output cells to keep diffs readable.
  • Add markdown cells explaining new sections.
  • Don't commit API keys or credentials.