Mar 10 – 13, 2020
University College Dublin
Europe/Dublin timezone

Session

Machine learning for computational materials science: from reaction pathways to phase diagrams

Mar 12, 2020, 11:00 AM
B003, Computer Science Building (University College Dublin)

B003, Computer Science Building

University College Dublin

Belfield, Dublin 4, Ireland

Conveners

Machine learning for computational materials science: from reaction pathways to phase diagrams

  • Christoph Dellago ()

Description

Neural networks and other machine learning approaches have been successfully used to accurately represent atomic interaction potentials derived from computationally demanding electronic structure calculations. Due to their low computational cost, such representations open the possibility for large scale reactive molecular dynamics simulations of processes with bonding situations that cannot be described accurately with traditional empirical force fields.

Presentation materials

There are no materials yet.
Building timetable...