GPT3 for molecular and materials design and discovery

Install

pip install gpt3forchem

You'll also need to install gpflow from the develop branch: pip install git+https://github.com/GPflow/GPflow.git@develop

How to use

• the legacy directory contains code from initial exploration. The relevant parts have been migrated into notebooks.

• the experiments directory contain code for the actual fine-tuning experiments

Before you can use it, you need to set up the OpenAI API access (you might need to export your OPENAI_API_KEY)

Also, you need to keep in mind that there are rate limits wherefore we needed to add some delays between requests (and typically also not evaluate on the full datasets).