Enhancing Magnetocaloric Material Discovery: A Machine Learning Approach Using an Autogenerated Database by Large Language Models

TL;DR

This paper presents a novel computational pipeline combining large language models, machine learning, and ab initio simulations to discover new magnetocaloric materials for intermediate temperature cooling applications.

Contribution

It introduces a new database generated by language models and a machine learning model to predict magnetocaloric properties, accelerating material discovery.

Findings

Identified 11 promising new magnetocaloric materials.

Created a database of over 6000 entries from literature.

Validated predictions with ab initio simulations.

Abstract

Magnetic cooling based on the magnetocaloric effect is a promising solid-state refrigeration technology for a wide range of applications in different temperature ranges. Previous studies have mostly focused on near room temperature (300 K) and cryogenic temperature (< 10 K) ranges, while important applications such as hydrogen liquefaction call for efficient magnetic refrigerants for the intermediate temperature 10K to 100 K. For efficient use in this range, new magnetocaloric materials with matching Curie temperatures need to be discovered, while conventional experimental approaches are typically time-consuming and expensive. Here, we report a computational material discovery pipeline based on a materials database containing more than 6000 entries auto-generated by extracting reported material properties from literature using a large language model. We then use this database to train a machine learning model that can efficiently predict magnetocaloric properties of materials based on their chemical composition. We further verify the magnetocaloric properties of predicted compounds using ab initio atomistic spin dynamics simulations to close the loop for computational material discovery. Using this approach, we identify 11 new promising magnetocaloric materials for the target temperature range. Our work demonstrates the potential of combining large language models, machine learning, and ab initio simulations to efficiently discover new functional materials.