Molecular Data Science
Molecular Data Science research in the Pfaendtner Research Group applies AI to the chemical engineering problems to aid in the discovery, design and characterization of new molecules and materials. We use statistical and machine learning methods, complex data visualizations, and advanced supercomputers to in our work. Examples include using AI to learn from the rules of nature new ways to design polymer sorbents selective capture of small molecules to harnessing neural networks to uncover molecular fingerprints that help design new molecules for energy storage applications.