Artificial Intelligence for Molecular Design and Elucidation

Artificial intelligence and machine learning have become important components of the computational toolbox that can be used to advance chemical research and discovery. Our group has been working on advancing AI/ML as it applies to the broad subfields of synthetic organic chemistry (for developing/discovering reactions), medicinal chemistry (for developing/discovering new functional molecules), and analytical chemistry (for elucidating unknown molecular structures using mass spectrometry). A pervasive theme of our research is the use of domain expertise to inform modeling, from formulating chemistry challenges as statistical learning problems to designing new neural network architectures uniquely suited to chemistry data.