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Theory aware Machine Learning (TaML)

Published by National Institute of Standards and Technology | National Institute of Standards and Technology | Catalog Last Checked: September 10, 2026 at 05:52 PM | Dataset Last Updated: May 06, 2022
A code repository and accompanying data for incorporating imperfect theory into machine learning for improved prediction and explainability. Specifically, it focuses on the case study of the dimensions of a polymer chain in different solvent qualities. Jupyter Notebooks for quickly testing concepts and reproducing figures, as well as source code that computes the mean squared error as a function of dataset size for various machine learning models are included. For additional details on the data, please refer to the README.md associated with the data. For additional details on the code, please refer to the README.md provided with the code repository (GitHub Repo for Theory aware Machine Learning). For additional details on the methodology, see Debra J. Audus, Austin McDannald, and Brian DeCost, "Leveraging Theory for Enhanced Machine Learning" *ACS Macro Letters* **2022** *11* (9), 1117-1122 DOI: [10.1021/acsmacrolett.2c00369](https://doi.org/10.1021/acsmacrolett.2c00369).

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Complete Metadata
@type dcat:Dataset
accessLevel public
bureauCode 
[
  "006:55"
]
contactPoint 
{
  "fn": "Debra Audus",
  "hasEmail": "mailto:debra.audus@nist.gov"
}
description A code repository and accompanying data for incorporating imperfect theory into machine learning for improved prediction and explainability. Specifically, it focuses on the case study of the dimensions of a polymer chain in different solvent qualities. Jupyter Notebooks for quickly testing concepts and reproducing figures, as well as source code that computes the mean squared error as a function of dataset size for various machine learning models are included. For additional details on the data, please refer to the README.md associated with the data. For additional details on the code, please refer to the README.md provided with the code repository (GitHub Repo for Theory aware Machine Learning). For additional details on the methodology, see Debra J. Audus, Austin McDannald, and Brian DeCost, "Leveraging Theory for Enhanced Machine Learning" *ACS Macro Letters* **2022** *11* (9), 1117-1122 DOI: [10.1021/acsmacrolett.2c00369](https://doi.org/10.1021/acsmacrolett.2c00369).
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identifier ark:/88434/mds2-2637
keyword 
[
  "machine learning",
  "polymers",
  "theory",
  "transfer learning"
]
landingPage https://data.nist.gov/od/id/mds2-2637
language 
[
  "en"
]
license https://www.nist.gov/open/license
modified 2022-05-06 00:00:00
programCode 
[
  "006:045"
]
publisher 
{
  "name": "National Institute of Standards and Technology",
  "@type": "org:Organization"
}
references 
[
  "https://dx.doi.org/10.1021/acsmacrolett.2c00369"
]
theme 
[
  "Information Technology:Data and informatics",
  "Materials:Modeling and computational material science",
  "Materials:Polymers",
  "Mathematics and Statistics:Uncertainty quantification"
]
title Theory aware Machine Learning (TaML)

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