(212c) AI Accelerated Enhanced Sampling

New methods from artificial intelligence have had considerable impact in the development of a new generation of enhanced sampling techniques for molecular simulation, new frameworks for thermodynamic property prediction, and new tools for molecular design of materials and fluids. This presentation will provide an overview of new techniques for advanced sampling that rely on stochastic interpolants, as well as new approaches for development of machine-learned force fields that rely on automated biased sampling. The benefits and limitations of these developments will be discussed in the context of macromolecular systems, including synthetic polymers and biological macromolecules.