Recorded 29 October 2025. Thomas Swinburne of the University of Michigan and CNRS presents "Functional simulations for uncertainty quantification and inverse problems" at IPAM's Boundary Conditions for Atomistic Simulations in Macroscopic Electrochemical Cells Workshop. Abstract: Differentiable simulations return a value and a gradient with respect to some input parameters. Analagously, functional simulations return a function valid over some region of parameter space. I will show how functional atomic simulations of a prototypical tasks such as geometry minimization[1] and free energy calculation[2] enable rapid forward propagation of parameter uncertainties[3,4] and new approaches for inverse design strategies. Motivated by applications in physical metallurgy, I will discuss how these same methods can apply to atomic simulations in electrochemistry. [1] Maliyov, Grigorev, TDS NPJ 2025 [2] TDS, Lapointe, Marinica Nat Comm 2025 (to appear) [3] TDS and Perez, ML:S&T 2025 [4] Perez, Subramanyam, Maliyov, TDS NPJ 2025 Learn more online at: https://www.ipam.ucla.edu/programs/workshops/workshop-iii-boundary-conditions-for-atomistic-simulations-in-macroscopic-electrochemical-cells/