How robust are modern graph neural network potentials in long and hot molecular dynamics simulations?

Sina Stocker, Johannes Gasteiger, Florian Becker, Stephan Günnemann, Johannes T. Margraf. How robust are modern graph neural network potentials in long and hot molecular dynamics simulations?. Mach. Learn. Sci. Technol., 3(4):45010, December 2022. [doi]

Authors

Sina Stocker

This author has not been identified. Look up 'Sina Stocker' in Google

Johannes Gasteiger

This author has not been identified. Look up 'Johannes Gasteiger' in Google

Florian Becker

This author has not been identified. Look up 'Florian Becker' in Google

Stephan Günnemann

This author has not been identified. Look up 'Stephan Günnemann' in Google

Johannes T. Margraf

This author has not been identified. Look up 'Johannes T. Margraf' in Google