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physics.chem-ph2020
TorchMD: A deep learning framework for molecular simulations
Stefan Doerr, Maciej Majewsk, Adrià Pérez +5
Molecular dynamics simulations provide a mechanistic description of molecules by relying on empirical potentials. The quality and transferability of such potentials can be improved…
physics.comp-ph2020
AdaptiveBandit: A multi-armed bandit framework for adaptive sampling in molecular simulations
Adrià Pérez, Pablo Herrera-Nieto, Stefan Doerr +1
Sampling from the equilibrium distribution has always been a major problem in molecular simulations due to the very high dimensionality of conformational space. Over several decade…