ChemReactOpt Repository

This repository serves as a comprehensive resource accompanying the article "Optimizing Neural Networks for Chemical Reaction Prediction: Insights from Methylene Blue Reduction Reactions." Here's what you'll find inside:

• Smoothing results: Visualized outcomes of data smoothing techniques.
• Spectra results: Visual representations of spectra from all reactions for detailed analysis.
• 3D_res+.pdf: Detailed NMSE scores presented in a 3D format.
• SVR_processing.ipynb: A notebook demonstrating SVR processing techniques.
• grid_search_results+.xlsx: Excel file containing results from hyperparameter optimization for neural networks.
• result.xlsx: Dataset showcasing outcomes of the smoothing process.

Feel free to explore and utilize these resources to gain deeper insights into chemical reaction prediction methodologies.