Mike Gilson - How Many Lennard-Jones Atom Types Does a Force Field Need?
Channel: Open Force Field Initiative
Date: 2020-05-01

This presentation is a part of the Open Force Field Virtual Meeting 2020.

Presenter: Mike Gilson (UC San Diego)

Abstract: A data-driven investigation focused on the effect of the number of Lennard-Jones atom types has on the force field accuracy.  Preliminary results show that using fewer LJ atom types may be advantageous due to the following properties:
- avoiding overfitting; 

- limiting search dimensionality;
- improving test-set accuracy.

Video and slides DOI:  https://doi.org/10.5281/zenodo.3779485