DOE OSTI · 2581495
Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations
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Loeffler, Hannes (ORCID:0000000194583945), Wan, Shunzhou (ORCID:0000000171921999), Klähn, Marco, Bhati, Agastya, Coveney, Peter (ORCID:0000000287877256). 2024-09-03. Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations. https://doi.org/10.1021/acs.jctc.4c00576
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