Inorganic Chemical Reaction Predictor Using Random Forest and Support Vector Machine

The Chemical Reaction Predictor project shall use machine learning approaches to make predictions on chemical reaction effects. When a large enough group of known reactions is available, each identified set of reactants and products can be used to construct a model into which can be fed any set of reactants. It includes data acquisition and data pre-processing, feature selection of reactant properties and reaction conditions, and construction of several predictive models. The first and main goal is to dogmatically apply machine learning models such as Random Forests and Support Vector Machines to attain an accuracy of 60% or higher. Furthermore, we measure the accuracy, and other measures such as precision, recall, and F1 score to determine the efficiency of these models. Finally, while the optimal model is found and implemented, it is brought within a simple graphical user interface that enables the users to input reactants and obtain predicted products.