@misc{indiciae38a535df33d1,
  title = {Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations},
  author = {Loeffler, Hannes (ORCID:0000000194583945) and Wan, Shunzhou (ORCID:0000000171921999) and Klähn, Marco and Bhati, Agastya and Coveney, Peter (ORCID:0000000287877256)},
  year = {2024},
  doi = {10.1021/acs.jctc.4c00576},
  url = {https://www.osti.gov/biblio/2581495},
  note = {Source identifier: 2581495}
}