most citedTowards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy Hessians

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cs.LG2024★ 4 cited

Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators

Sanjeev Raja, Ishan Amin, Fabian Pedregosa +1

Machine learning force fields (MLFFs) are an attractive alternative to ab-initio methods for molecular dynamics (MD) simulations. However, they can produce unstable simulations, li…