Dataset for "Large Language Models as molecular design engines"

Bhattacharya, Debjyoti; Reinhart, Wesley; Hickner, Michael; Cassady, Harrison

doi:10.5281/zenodo.11110873

Title: Dataset for "Large Language Models as molecular design engines"

Dataset
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Abstract

This dataset contains data and results associated with the paper "Large Language Models as molecular design engines" The paper investigates the use of large language models, specifically Claude 3 Opus, for generating and analyzing chemical structures based on various prompts from A-H (as mentioned in the manuscript), and guided design related to electron-withdrawing groups (EWG), electron-donating groups (EDG).

Authors:

;

Pennsylvania State Univ., University Park, PA (United States); Pennsylvania State Univ., University Park, PA (United States)
Pennsylvania State Univ., University Park, PA (United States)
Michigan State Univ., East Lansing, MI (United States)

Publication Date:: Mon May 06 04:00:00 UTC 2024

DOE Contract Number:: AC05-00OR22725

Research Org.:: Fast and Cooperative Ion Transport in Polymer-Based Materials (FaCT), Energy Frontier Research Center (EFRC), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING; Computational chemistry; Parametric Method 7 (PM7); Quantum chemistry; large language models

OSTI Identifier:: 2447704

DOI:: https://doi.org/10.5281/zenodo.11110873

Citation Formats


                    Bhattacharya, Debjyoti, Reinhart, Wesley, Hickner, Michael, and Cassady, Harrison. Dataset for "Large Language Models as molecular design engines".  United States: N. p., 2024. 
        Web.  doi:10.5281/zenodo.11110873.

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                    Bhattacharya, Debjyoti, Reinhart, Wesley, Hickner, Michael, & Cassady, Harrison. Dataset for "Large Language Models as molecular design engines".  United States.  doi:https://doi.org/10.5281/zenodo.11110873

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                    Bhattacharya, Debjyoti, Reinhart, Wesley, Hickner, Michael, and Cassady, Harrison. 2024.  
"Dataset for "Large Language Models as molecular design engines"".  United States.  doi:https://doi.org/10.5281/zenodo.11110873.  https://www.osti.gov/servlets/purl/2447704. Pub date:Mon May 06 04:00:00 UTC 2024

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@article{osti_2447704,

  title        = {Dataset for "Large Language Models as molecular design engines"},

  author       = {Bhattacharya, Debjyoti and Reinhart, Wesley and Hickner, Michael and Cassady, Harrison},

  abstractNote = {This dataset contains data and results associated with the paper "Large Language Models as molecular design engines" The paper investigates the use of large language models, specifically Claude 3 Opus, for generating and analyzing chemical structures based on various prompts from A-H (as mentioned in the manuscript), and guided design related to electron-withdrawing groups (EWG), electron-donating groups (EDG).},

  doi          = {10.5281/zenodo.11110873},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 06 04:00:00 UTC 2024},

  month        = {Mon May 06 04:00:00 UTC 2024}

}

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DOI: https://doi.org/10.5281/zenodo.11110873

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