Featurizing Chemical Formulas for Machine Learning Applications: A Comprehensive Analysis

Featurizing Chemical Formulas for Machine Learning Applications: A Comprehensive Analysis

Saandeep Sreerambatla

ABSTRACT
In the era of materials informatics, the ability to extract meaningful features from chemical formulas is crucial for the development of predictive models in materials science. This study focuses on the process of featurizing chemical formulas using various state-of-the-art chemical informatics tools including Matminer, Pymatgen, RDKit, ChemML, and MolSimplify. We explore the methodologies for generating machine learning features from these formulas and compare the effectiveness and efficiency of these tools in capturing the essential characteristics of materials. Our findings demonstrate the potential of these tools to transform raw chemical data into insightful features, thereby enhancing the predictive power of machine learning models in materials science. This research provides a comprehensive guide for researchers aiming to leverage chemical informatics for materials discovery and optimization.