Dataset for "Large Language Models as molecular design engines"

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

doi:10.5281/zenodo.11110873

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Dataset for "Large Language Models as molecular design engines"

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

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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).

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

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Bhattacharya, Debjyoti, Reinhart, Wesley, Hickner, Michael, Cassady, Harrison. 2024-05-06. Dataset for "Large Language Models as molecular design engines". https://doi.org/10.5281/zenodo.11110873

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