A TensorNet-based neural network potential (AceFF 1.0) in an NNP/MM scheme achieves RBFE accuracy close to OPLS4, exceeding GAFF2 and ANI-2x on most JACS benchmark targets, at a 2 fs timestep.
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QuantumBind-RBFE: Accurate Relative Binding Free Energy Calculations Using Neural Network Potentials
A TensorNet-based neural network potential (AceFF 1.0) in an NNP/MM scheme achieves RBFE accuracy close to OPLS4, exceeding GAFF2 and ANI-2x on most JACS benchmark targets, at a 2 fs timestep.