STEP BY STEP APPROACH FOR ML IN

CHEMISTRY

Identifying the Challenge and Gathering Information Pinpoint the specific issue, such as anticipating
how well organic compounds will dissolve based on their molecular structure. Assembling the Data
Collect data, like a collection of organic molecules along with how soluble e-ach one is.

Preparing Data and Adjusting Features Prepping the Data Use RDKit to clean the data. Deal with
missing pieces. Make sure the features are standard. Refining Features Apply RDKit to pull out things
like- molecular descriptors or fingerprints.

Model Development and Evaluation Model Selection Choose ML algorithms (e.g., Random Forest)
based on problem and data. Model Training Train models using preprocessed data (e.g., using
RDKit-preprocessed features). Model Evaluation Evaluate model performance using metrics like mean
absolute error (e.g., with cross-validation).

Model Optimization and Deployment Model Optimization Optimize model hyperparameters using grid
search (e.g., for Random Forest). Deployment and Integration Deploy trained models, e.g., as a web
app using Flask, for solubility predictions.

Watch and Care Constant Vigilance Track how well your model works over time-. You can do this with
automated scripts, for instance. Refreshing the Model RephraseEvery now and then, update the
models. You might use- fresh data or a new approach. A good example is retraining the model using