Division/Committee: [PHYS: Division of Physical Chemistry]

Enhanced sampling techniques can offer far-reaching capabilities beyond merely exploring molecular configurational space. If the proper tools are developed, they can provide a profound understanding of molecular mechanisms at the atomic level, facilitate precise determination of thermodynamic properties from a statistical standpoint, and enable inference of rates and kinetics associated with complex molecular processes. Several exciting developments have recently been reported that address these three topics precisely. A very partial list of examples includes using Boltzmann generators or other advanced machine-learning algorithms for sampling equilibrium distributions; employing stochastic resetting, normalizing flows, or Kramers theory for improved kinetics inference; and employing enhanced sampling techniques for understanding the mechanisms of supramolecular self-assembly, or perovskite nucleation. This symposium aims to convene experts in the field to delve into recent advancements, facilitate knowledge exchange, and chart a trajectory of future developments.

GiovanniMaria Piccini

Universita degli Studi di Modena e Reggio Emilia

Appearances