Quantum neural networks force fields generation

Understand

Accurate molecular force fields are of paramount importance for the efficient implementation of molecular dynamics techniques at large scales.

• In the last decade, machine learning methods have demonstrated impressive performances in predicting accurate values for energy and forces when trained on finite size ensembles generated with ab initio techniques.
• At the same time, quantum computers have recently started to offer new viable computational paradigms to tackle such problems.
• On the one hand, quantum algorithms may notably be used to extend the reach of electronic structure calculations.