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ChemNLP: A Natural Language-Processing-Based Library for Materials Chemistry Text Data
We present the ChemNLP library that can be used for (1) curating open access datasets for materials and chemistry literature, developing and comparing traditional machine learning, transformers and graph neural network models for (2) classifying and clustering texts, (3) named entity recognition for large-scale text-mining, (4) abstractive summarization for generating titles of articles from abstracts, (5) text generation for suggesting abstracts from titles, (6) integration with density functional theory dataset for identifying potential candidate materials such as superconductors, and (7) web-interface development for text and reference query. We primarily use the publicly available arXiv and PubChem datasets, but the tools can be used for other datasets as well. Moreover, as new models are developed, they can be easily integrated in the library
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Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| accrualPeriodicity | irregular |
| bureauCode |
[ "006:55" ] |
| contactPoint |
{ "fn": "Daniel Wines", "hasEmail": "mailto:daniel.wines@nist.gov" } |
| description | We present the ChemNLP library that can be used for (1) curating open access datasets for materials and chemistry literature, developing and comparing traditional machine learning, transformers and graph neural network models for (2) classifying and clustering texts, (3) named entity recognition for large-scale text-mining, (4) abstractive summarization for generating titles of articles from abstracts, (5) text generation for suggesting abstracts from titles, (6) integration with density functional theory dataset for identifying potential candidate materials such as superconductors, and (7) web-interface development for text and reference query. We primarily use the publicly available arXiv and PubChem datasets, but the tools can be used for other datasets as well. Moreover, as new models are developed, they can be easily integrated in the library |
| distribution |
[ { "title": "ChemNLP GitHub", "accessURL": "https://github.com/usnistgov/chemnlp" }, { "title": "JARVIS-ChemNLP web", "accessURL": "https://jarvis.nist.gov/jarvischemnlp/" } ] |
| identifier | ark:/88434/mds2-3168 |
| issued | 2025-09-25 |
| keyword |
[ "Algorithms", "LLM", "Materials", "Materials science", "Mathematical methods", "NLP", "Superconductors" ] |
| landingPage | https://data.nist.gov/od/id/mds2-3168 |
| language |
[ "en" ] |
| license | https://www.nist.gov/open/license |
| modified | 2024-02-07 00:00:00 |
| programCode |
[ "006:045" ] |
| publisher |
{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" } |
| references |
[ "https://doi.org/10.1021/acs.jpcc.3c03106" ] |
| theme |
[ "Chemistry:Theoretical chemistry and modeling", "Materials:Modeling and computational material science", "Materials:Superconductors", "Physics:Condensed matter" ] |
| title | ChemNLP: A Natural Language-Processing-Based Library for Materials Chemistry Text Data |
