MechBERT: Language Models for Extracting Chemical and Property Relationships about Mechanical Stress and Strain

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2 Scopus citations

Abstract

Language models are transforming materials-aware natural-language processing by enabling the extraction of dynamic, context-rich information from unstructured text, thus, moving beyond the limitations of traditional information-extraction methods. Moreover, small language models are on the rise because some of them can perform better than large language models (LLMs) when given domain-specific question-answer tasks, especially about an application area that relies on a highly specialized vernacular, such as materials science. We therefore present a new class of MechBERT language models for understanding mechanical stress and strain in materials. These employ Bidirectional Encoder Representations for transformer (BERT) architectures. We showcase four MechBERT models, all of which were pretrained on a corpus of documents that are textually rich in chemicals and their stress-strain properties and were fine-tuned on question-answering tasks. We evaluated the level of performance of our models on domain-specific as well as general English-language question-answer tasks and also explored the influence of the size and type of BERT architectures on model performance. We find that our MechBERT models outperform BERT-based models of the same size and maintain relevancy better than much larger BERT-based models when tasked with domain-specific question-answering tasks within the stress-strain engineering sector. These small language models also enable much faster processing and require a much smaller fraction of data to pretrain them, affording them greater operational efficiency and energy sustainability than LLMs.

Original languageEnglish
Pages (from-to)1873-1888
Number of pages16
JournalJournal of Chemical Information and Modeling
Volume65
Issue number4
DOIs
StatePublished - Feb 24 2025
Externally publishedYes

Funding

J.M.C. is grateful for the BASF/Royal Academy of Engineering Research Chair in Data-Driven Molecular Engineering of Functional Materials, which is partly sponsored by the Science and Technology Facilities Council (STFC) via the ISIS Neutron and Muon Source; this Chair also supports a PhD studentship (for P.K.). Shu Huang and Taketomo Isazawa from the Molecular Engineering group, Cavendish Laboratory, University of Cambridge, are thanked for their technical assistance. The authors are indebted to the Argonne Leadership Computing Facility, which is a DOE Office of Science Facility, for use of its research resources, under contract No. DE-AC02-06CH11357.

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