Evaluation of reinforcement learning in transformer-based molecular design
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Springer Science and Business Media LLC
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https://link.springer.com/content/pdf/10.1186/s13321-024-00887-0.pdf
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1. Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations;Journal of Chemical Theory and Computation;2024-09-03
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