Dataset for "Large Language Models as molecular design engines"

<ol> <li><strong>claude-gpt-paper.zip :</strong><br><br>This dataset contains data and results associated with the paper "Large Language Models as molecular design<br>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).</li> </ol> <p>The dataset includes:</p> <ol> <li>PM7 MOPAC energy calculations for generated molecules, along with their SMILES representations and molecule IDs.</li> <li>PM7-calculated charges for the generated molecules.</li> <li>Output files from the Claude 3 Opus language model for each prompt category along.</li> <li>Original dataset (subset of ZINC database) used to build common keys and the initial design space.</li> <li>JSON file containing common keys for featurizing unknown SMILES.</li> <li>PCA object to convert molecule embeddings to 3-dimensional embeddings.</li> </ol> <p>The data is organized into the following folders:</p> <ul> <li><code>pm7_charge_results</code>: Contains HOMO-LUMO energy differences for plotting.</li> <li><code>pm7_charge_calculation</code>: Contains PM7 MOPAC energy calculations and charges.</li> <li><code>out</code>: Contains output files from the Claude 3 Opus language model.</li> <li><code>fact-dropbox</code>: Contains the original dataset, common keys, and PCA object file.</li> </ul> <p>The data can be used to reproduce the results presented in the paper and serve as a foundation for further research in this area.</p> <p>For a detailed description of the folder structure and contents, please refer to the File_descriptions.md file included in the dataset.<br><br><br>2. llm-visulizer-dashapp.zip<br><br>This is the code for the visualizer app for viewing the molecules generated by the LLM. The README.md file has details about running the app.</p> <p>3. claude-gpt-paper-codes.zip&nbsp;</p> <p>This contains the notebook GPT_modification_just_plots.ipynb for plotting, and other codes. The README.md file has details about running the main notebook for getting the plots.</p>