LTAU-FF: Loss Trajectory Analysis for Uncertainty in atomistic Force Fields

Model ensembles are effective tools for estimating prediction uncertainty in deep learning atomistic force fields. However, their widespread adoption is hindered by high computational costs and overconfident error estimates. In this work, we address these challenges by leveraging distributions of pe...

Fuld beskrivelse

Bibliografiske detaljer

Principais autores:	Joshua A Vita, Amit Samanta, Fei Zhou, Vincenzo Lordi
Format:	Artigo
Sprog:	Inglês
Udgivet:	IOP Publishing 2025-01-01
Serier:	Machine Learning: Science and Technology
Fag:	machine learning interatomic potential force field uncertainty quantification ensembles
Online adgang:	https://doi.org/10.1088/2632-2153/adb4b9
Tags:	Tilføj Tag Ingen Tags, Vær først til at tagge denne postø!