TY  - RPRT
TI  - Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations
AU  - Loeffler, Hannes (ORCID:0000000194583945)
AU  - Wan, Shunzhou (ORCID:0000000171921999)
AU  - Klähn, Marco
AU  - Bhati, Agastya
AU  - Coveney, Peter (ORCID:0000000287877256)
PY  - 2024
DO  - 10.1021/acs.jctc.4c00576
UR  - https://www.osti.gov/biblio/2581495
ID  - 2581495
ER  -