Go EAST, Young Scientist - First Principles View on Chemical Compound Space

Go EAST, Young Scientist - First Principles View on Chemical Compound Space

Explore the frontiers of chemical compound space through a first principles approach in this 50-minute lecture by Anatole von Lilienfeld from the University of Toronto. Delve into the challenges of exhaustive quantum and statistical mechanics sampling due to the combinatorial nature of chemical compound space. Discover insights gained from alchemical perturbation density functional theory and supervised machine learning, examining their impact on efficiency, accuracy, scalability, and transferability (EAST) in computational and experimental exploration. Gain a deeper understanding of the relationships and dependencies within chemical compound space and their implications for materials science and chemistry.