Department of Chemistry & Chemical Biology · McMaster University AI for quantum chemistry and materials discovery.
Dr. Rodrigo A. Vargas-Hernández leads the ChemAI group at McMaster University in Hamilton, Ontario. The group builds machine learning methods for quantum simulation and materials design.
Methods
We design architectures like equivariant neural networks and normalizing flows for many-body physics.
Automatic Differentiation
JAX and EnzymeAD give us exact derivatives for deep generative models in physics.
Materials
We use Bayesian optimization and AI-guided approaches to design and parameterize new materials.