F4: HMC with Normalizing Flows

28 Jul 2021, 15:00
1h
Poster Algorithms (including Machine Learning, Quantum Computing, Tensor Networks) Poster

Speaker

Sam Foreman (Argonne National Laboratory)

Description

We propose using Normalizing Flows as a trainable kernel within the molecular dynamics update of Hamiltonian Monte Carlo (HMC). By learning (invertible) transformations that simplify our dynamics, we can outperform traditional methods at generating independent configurations. We show that, using a carefully constructed network architecture, our approach can be easily scaled to large lattice volumes with minimal retraining effort.

Primary authors

Sam Foreman (Argonne National Laboratory) Luchang Jin Xiao-Yong Jin (Argonne National Laboratory) Akio Tomiya (RIKEN BNL Research Center) James C Osborn (Argonne ALCF) Taku Izubuchi (Brookhaven National Laboratory)

Presentation materials