Rigid Body Flows for Sampling Molecular Crystal Structures

Explore a comprehensive lecture on rigid body flows for sampling molecular crystal structures. Delve into the world of normalizing flows and their application in modeling complex distributions of molecular positions and orientations in 3D space. Learn about innovative approaches using smooth flows on unit quaternions and the double cover property to capture rotational motion of rigid bodies. Discover how these techniques can be applied to train Boltzmann generators for molecular systems, including a tetrahedral system in an external field and the ice XI phase in the TIP4P-Ew water model. Gain insights into combining flows for internal molecular degrees of freedom with rigid body flows. Follow along as the speaker covers motivations, flows on rigid bodies, sign-equivariant flows, implementations using Moebius flows and convex gradient maps, and experimental results. Conclude with a Q&A session to deepen your understanding of this cutting-edge research in molecular modeling and machine learning for drug discovery.