Language Model

• MOLLEO: Efficient Evolutionary Search Over Chemical Space with Large Language Models
  

  

• STONED: Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES
  

  

• Saturn: language model based molecular generative design framework that is focused on sample-efficient de novo small molecule design.
  

  

• moleculegen-ml: Moleculegen-ML is a Python package for de novo drug design based on generative language modeling, featuring tools for molecular data processing and SMILES-based language modeling.
  

  

Chemical-space specific

• PoE-LLM: Navigating Ultralarge Virtual Chemical Spaces with Product-of-Experts Chemical Language Models