npj Computational Materials - Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials

Universal machine-learned potentials promise transferable accuracy across compositional and vibrational degrees of freedom, yet their application to biomolecular simulations remains underexplored. Thi...

Universal machine-learned potentials promise transferable accuracy across compositional and vibrational degrees of freedom, yet their application to biomolecular simulations remains underexplored. Thi...

Machine learning techniques allow a direct mapping of atomic positions and nuclear charges to the potential energy surface with almost ab initio accuracy and the computational efficiency of empirical ...

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