AI for Molecular Science: From Simulation to Generation

Explore the cutting-edge intersection of AI and molecular science in this comprehensive conference talk. Delve into the transformative potential of AI within molecular science, focusing on two key areas: molecular dynamics simulation and molecular generation. Learn about advanced AI tools like Graphormer for small molecules and VisNet for large biomolecules, and their applications in various molecular prediction tasks. Discover how Distributional Graphormer generates diverse molecular conformations and how TamGen creates new molecules with specific desirable properties. Gain insights into real-world applications of these tools in drug discovery for tuberculosis and COVID-19. Conclude with a forward-looking discussion on the future of AI-for-Science research and an introduction to a new global Microsoft Research lab dedicated to this emerging field.