FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning - researchr publication authors

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Cesar de Oliveira, Karl Leswing, Shulu Feng, René Kanters, Robert Abel, Sathesh Bhat. FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning. Journal of Chemical Information and Computer Sciences, 63(17):5592-5603, September 2023. [doi]

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