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Differentiable Molecular Simulations for Control and Learning #18

Open 5g4s opened 2 years ago

5g4s commented 2 years ago

One wishes to control the Hamiltonian to achieve desired simulation outcomes and structures. We demonstrate how this can be achieved using differentiable simulations where bulk target observables and simulation outcomes can be analytically differentiated with respect to Hamiltonians, opening up new routes for parameterizing Hamiltonians to infer macroscopic models and develop control protocols.

https://arxiv.org/abs/2003.00868