How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules

Thanks for your interest! This is the code repository for our ICLR 2023 paper How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules.

Chemical space measures including #Circles as we proposed in the paper are defined in measures.py.

Please find the implementation of the explorative MARS algorithm in this repository.

Citation and Contact

Please feel free to contact us if you have any questions.

@inproceedings{
  xie2023how,
  title={How Much Space Has Been Explored? Measuring the Chemical Space Covered by Databases and Machine-Generated Molecules},
  author={Yutong Xie and Ziqiao Xu and Jiaqi Ma and Qiaozhu Mei},
  booktitle={The Eleventh International Conference on Learning Representations },
  year={2023},
  url={https://openreview.net/forum?id=Yo06F8kfMa1}
}