# Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations

> Research article (Journal of Chemical Theory and Computation, 2024) · cited 17× · AI/ML

**Wikidata**: [openalex:W4402197072](https://www.wikidata.org/wiki/openalex:W4402197072)  
**Source**: https://4ort.xyz/entity/optimal-molecular-design-generative-active-learning-combining-reinvent-with-precise-binding-free-energy-ranking-simulati