Data Analyst
· Utilized the RDKit library to preprocess the dataset by extracting molecular fingerprints (Morgan, MACCS, EState) and 208 RDKit descriptors.· Applied Machine Learning models (Gradient Boosting Decision Tree, Random Forest Regressor, Neural Networks) to predict HOMO energy levels and Kovats retention indices, optimized parameters with grid search and cross validation.· Evaluated model performance with MSE, MAE, and R-squared and achieved approximately 10% reduction in MSE… Show more · Utilized the RDKit library to preprocess the dataset by extracting molecular fingerprints (Morgan, MACCS, EState) and 208 RDKit descriptors.· Applied Machine Learning models (Gradient Boosting Decision Tree, Random Forest Regressor, Neural Networks) to predict HOMO energy levels and Kovats retention indices, optimized parameters with grid search and cross validation.· Evaluated model performance with MSE, MAE, and R-squared and achieved approximately 10% reduction in MSE, enhanced prediction accuracy and assisted more precise decision-making in chemical analysis. Show less