Accurate Global Machine Learning Force Fields for Molecules with Hundreds of Atoms

Explore the challenges and advancements in developing accurate global machine learning force fields (MLFFs) for large molecular systems in this 45-minute conference talk. Delve into the limitations of current MLFFs, which struggle to scale beyond a few dozen atoms due to increasing model complexity. Examine the drawbacks of introducing locality assumptions for larger molecules, including poor representation of non-local interactions and potential inaccuracies in molecular dynamics simulations. Discover research directions aimed at reconstructing precise global MLFFs for systems with up to several hundred atoms, without relying on localization of atomic interactions or other potentially uncontrolled approximations. Gain insights into the latest approaches for capturing collective many-atom interactions in complex molecular structures.