Dataset for "Large Language Models as molecular design engines"

Dataset · Mon May 06 00:00:00 EDT 2024

DOI:https://doi.org/10.5281/zenodo.11110873· OSTI ID:2447704

Bhattacharya, Debjyoti ^[1]; Reinhart, Wesley ^[2]; Hickner, Michael ^[3]; Cassady, Harrison ^[3]

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

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).

• Research Organization: Fast and Cooperative Ion Transport in Polymer-Based Materials (FaCT), Energy Frontier Research Center (EFRC), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 2447704
• Country of Publication: United States
• Language: English

Related Subjects

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