This was part of Machine Learning Force Fields

Learning Together: Towards foundation models for machine learning interatomic potentials with meta-learning

Alice Allen, Los Alamos National Laboratory

Monday, April 8, 2024



Slides
Abstract:

The development of machine learning models has led to an abundance of datasets containing quantum mechanical (QM) calculations for molecular and material systems. However, traditional training methods for machine learning models are unable to leverage the plethora of data available as they require that each dataset be generated using the same QM method. Taking machine learning interatomic potentials (MLIPs) as an example, we show that meta-learning techniques, a recent advancement from the machine learning community, can be used to fit multiple levels of QM theory in the same training process.