Computation-Guided Exploration of The Reaction Parameter Space of N,N-Dimethylformamide Hydrolysis

This repository contain data files and notebooks used to analyse data and produce ML models for publication: "Computation-Guided Exploration of The Reaction Parameter Space of N,N-Dimethylformamide Hydrolysis" (10.26434/chemrxiv-2024-tn743).

Requirements

All libraries used in this work are stored in requirements.txt file. Python version used - 3.9.0.

Recomended instalation via conda env:

conda create -n dmf_hydrolysis python=3.9

conda activate dmf_hydrolysis

pip install -r requirements.txt

Repository directories

data/

• Contains data from distinct ChemSPX sampling runs (Batches).
• Data used for ML training.

ML/

Contains notebook used to generate predictive LightGBM model.

Converter/

Contains notebooks used to update water quantities in DMF experimental data set and add pKa values.